USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 573 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 36 HIS HD1 : A 36 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 74 HIS HD1 : A 74 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 29:sc= 0.0505 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.121 K(o=-0.12,f=-1.4!) USER MOD Single : A 47 THR OG1 : rot 160:sc= 0.041 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS :FLIP no HD1:sc= -1.2 F(o=-2.4!,f=-1.2) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -172:sc= -0.154 (180deg=-0.211) USER MOD Single : A 62 GLN : amide:sc= -2.31 X(o=-2.3,f=-2.8!) USER MOD Single : A 65 GLN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 78 HIS : no HD1:sc= -4.75! C(o=-4.7!,f=-8.2!) USER MOD Single : A 82 THR OG1 : rot 180:sc= -0.0176 USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 GLN : amide:sc= -0.27 K(o=-0.27,f=-1.8!) USER MOD Single : A 94 THR OG1 : rot 180:sc= 0 USER MOD Single : A 99 ASN : amide:sc= -0.0447 K(o=-0.045,f=-1.4!) USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 101 HIS :FLIP no HD1:sc= -0.525 F(o=-1.6,f=-0.52) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 29 -14.458 -7.843 -9.376 1.00 0.00 N ATOM 2 CA GLY A 29 -13.260 -7.143 -9.802 1.00 0.00 C ATOM 3 C GLY A 29 -12.266 -8.060 -10.486 1.00 0.00 C ATOM 4 O GLY A 29 -11.124 -8.190 -10.043 1.00 0.00 O ATOM 0 HA2 GLY A 29 -13.536 -6.338 -10.483 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.786 -6.680 -8.937 1.00 0.00 H new ATOM 8 N SER A 30 -12.699 -8.699 -11.568 1.00 0.00 N ATOM 9 CA SER A 30 -11.840 -9.613 -12.311 1.00 0.00 C ATOM 10 C SER A 30 -10.980 -8.854 -13.316 1.00 0.00 C ATOM 11 O SER A 30 -11.489 -8.287 -14.283 1.00 0.00 O ATOM 12 CB SER A 30 -12.684 -10.663 -13.037 1.00 0.00 C ATOM 13 OG SER A 30 -13.368 -11.494 -12.114 1.00 0.00 O ATOM 0 H SER A 30 -13.640 -8.600 -11.950 1.00 0.00 H new ATOM 0 HA SER A 30 -11.182 -10.113 -11.600 1.00 0.00 H new ATOM 0 HB2 SER A 30 -13.404 -10.168 -13.689 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.043 -11.272 -13.674 1.00 0.00 H new ATOM 0 HG SER A 30 -13.902 -12.155 -12.602 1.00 0.00 H new ATOM 19 N SER A 31 -9.672 -8.847 -13.080 1.00 0.00 N ATOM 20 CA SER A 31 -8.739 -8.154 -13.961 1.00 0.00 C ATOM 21 C SER A 31 -7.395 -8.874 -14.003 1.00 0.00 C ATOM 22 O SER A 31 -6.979 -9.495 -13.026 1.00 0.00 O ATOM 23 CB SER A 31 -8.542 -6.710 -13.496 1.00 0.00 C ATOM 24 OG SER A 31 -9.485 -5.845 -14.106 1.00 0.00 O ATOM 0 H SER A 31 -9.234 -9.314 -12.286 1.00 0.00 H new ATOM 0 HA SER A 31 -9.161 -8.150 -14.966 1.00 0.00 H new ATOM 0 HB2 SER A 31 -8.643 -6.657 -12.412 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.532 -6.381 -13.739 1.00 0.00 H new ATOM 0 HG SER A 31 -10.303 -6.345 -14.310 1.00 0.00 H new ATOM 30 N GLY A 32 -6.719 -8.786 -15.145 1.00 0.00 N ATOM 31 CA GLY A 32 -5.429 -9.434 -15.295 1.00 0.00 C ATOM 32 C GLY A 32 -4.276 -8.524 -14.918 1.00 0.00 C ATOM 33 O GLY A 32 -3.360 -8.310 -15.712 1.00 0.00 O ATOM 0 H GLY A 32 -7.042 -8.278 -15.968 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.401 -10.328 -14.673 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.308 -9.760 -16.328 1.00 0.00 H new ATOM 37 N SER A 33 -4.322 -7.986 -13.703 1.00 0.00 N ATOM 38 CA SER A 33 -3.276 -7.089 -13.225 1.00 0.00 C ATOM 39 C SER A 33 -2.683 -7.597 -11.914 1.00 0.00 C ATOM 40 O SER A 33 -3.409 -8.022 -11.015 1.00 0.00 O ATOM 41 CB SER A 33 -3.834 -5.678 -13.033 1.00 0.00 C ATOM 42 OG SER A 33 -4.285 -5.136 -14.262 1.00 0.00 O ATOM 0 H SER A 33 -5.072 -8.156 -13.032 1.00 0.00 H new ATOM 0 HA SER A 33 -2.485 -7.060 -13.974 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.657 -5.703 -12.319 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.064 -5.034 -12.609 1.00 0.00 H new ATOM 0 HG SER A 33 -4.638 -4.234 -14.112 1.00 0.00 H new ATOM 48 N SER A 34 -1.359 -7.550 -11.813 1.00 0.00 N ATOM 49 CA SER A 34 -0.667 -8.008 -10.614 1.00 0.00 C ATOM 50 C SER A 34 -0.696 -6.938 -9.527 1.00 0.00 C ATOM 51 O SER A 34 -1.101 -5.802 -9.769 1.00 0.00 O ATOM 52 CB SER A 34 0.781 -8.376 -10.945 1.00 0.00 C ATOM 53 OG SER A 34 1.335 -9.216 -9.946 1.00 0.00 O ATOM 0 H SER A 34 -0.744 -7.199 -12.547 1.00 0.00 H new ATOM 0 HA SER A 34 -1.184 -8.893 -10.242 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.820 -8.880 -11.911 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.379 -7.469 -11.034 1.00 0.00 H new ATOM 0 HG SER A 34 2.260 -9.438 -10.182 1.00 0.00 H new ATOM 59 N GLY A 35 -0.262 -7.310 -8.327 1.00 0.00 N ATOM 60 CA GLY A 35 -0.246 -6.372 -7.220 1.00 0.00 C ATOM 61 C GLY A 35 -0.769 -6.983 -5.934 1.00 0.00 C ATOM 62 O GLY A 35 -1.021 -8.187 -5.868 1.00 0.00 O ATOM 0 H GLY A 35 0.079 -8.245 -8.102 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.773 -6.018 -7.062 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.850 -5.501 -7.477 1.00 0.00 H new ATOM 66 N HIS A 36 -0.932 -6.152 -4.910 1.00 0.00 N ATOM 67 CA HIS A 36 -1.427 -6.618 -3.619 1.00 0.00 C ATOM 68 C HIS A 36 -2.931 -6.872 -3.674 1.00 0.00 C ATOM 69 O HIS A 36 -3.592 -6.541 -4.658 1.00 0.00 O ATOM 70 CB HIS A 36 -1.110 -5.595 -2.528 1.00 0.00 C ATOM 71 CG HIS A 36 0.306 -5.656 -2.043 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.643 -5.686 -0.706 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.474 -5.696 -2.725 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.957 -5.738 -0.587 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.486 -5.746 -1.797 1.00 0.00 N ATOM 0 H HIS A 36 -0.729 -5.153 -4.948 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.926 -7.557 -3.382 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.312 -4.594 -2.910 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -1.782 -5.756 -1.685 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.589 -5.690 -3.799 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.506 -5.769 0.342 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.483 -5.783 -2.008 1.00 0.00 H new ATOM 83 N LYS A 37 -3.465 -7.461 -2.609 1.00 0.00 N ATOM 84 CA LYS A 37 -4.891 -7.759 -2.534 1.00 0.00 C ATOM 85 C LYS A 37 -5.691 -6.507 -2.188 1.00 0.00 C ATOM 86 O LYS A 37 -6.056 -6.292 -1.032 1.00 0.00 O ATOM 87 CB LYS A 37 -5.151 -8.848 -1.492 1.00 0.00 C ATOM 88 CG LYS A 37 -6.625 -9.082 -1.212 1.00 0.00 C ATOM 89 CD LYS A 37 -7.206 -10.142 -2.132 1.00 0.00 C ATOM 90 CE LYS A 37 -7.164 -9.701 -3.587 1.00 0.00 C ATOM 91 NZ LYS A 37 -8.280 -10.290 -4.378 1.00 0.00 N ATOM 0 H LYS A 37 -2.932 -7.741 -1.786 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.214 -8.116 -3.512 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.702 -9.781 -1.834 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.652 -8.576 -0.562 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.755 -9.389 -0.174 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.173 -8.148 -1.339 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.648 -11.071 -2.016 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.236 -10.351 -1.844 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.217 -8.614 -3.638 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.212 -9.995 -4.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.216 -9.965 -5.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.215 -11.328 -4.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.189 -9.989 -3.973 1.00 0.00 H new ATOM 105 N PHE A 38 -5.961 -5.685 -3.196 1.00 0.00 N ATOM 106 CA PHE A 38 -6.719 -4.455 -2.998 1.00 0.00 C ATOM 107 C PHE A 38 -8.204 -4.683 -3.262 1.00 0.00 C ATOM 108 O PHE A 38 -8.583 -5.582 -4.013 1.00 0.00 O ATOM 109 CB PHE A 38 -6.189 -3.351 -3.915 1.00 0.00 C ATOM 110 CG PHE A 38 -4.768 -2.962 -3.626 1.00 0.00 C ATOM 111 CD1 PHE A 38 -4.426 -2.387 -2.412 1.00 0.00 C ATOM 112 CD2 PHE A 38 -3.773 -3.170 -4.568 1.00 0.00 C ATOM 113 CE1 PHE A 38 -3.119 -2.028 -2.142 1.00 0.00 C ATOM 114 CE2 PHE A 38 -2.464 -2.813 -4.303 1.00 0.00 C ATOM 115 CZ PHE A 38 -2.137 -2.240 -3.090 1.00 0.00 C ATOM 0 H PHE A 38 -5.666 -5.848 -4.159 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.596 -4.145 -1.960 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.263 -3.683 -4.950 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.825 -2.471 -3.816 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.190 -2.217 -1.668 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.023 -3.616 -5.519 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.866 -1.582 -1.191 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.697 -2.982 -5.045 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.115 -1.958 -2.883 1.00 0.00 H new ATOM 125 N THR A 39 -9.043 -3.861 -2.639 1.00 0.00 N ATOM 126 CA THR A 39 -10.487 -3.972 -2.805 1.00 0.00 C ATOM 127 C THR A 39 -11.158 -2.606 -2.714 1.00 0.00 C ATOM 128 O THR A 39 -11.190 -1.989 -1.650 1.00 0.00 O ATOM 129 CB THR A 39 -11.103 -4.905 -1.745 1.00 0.00 C ATOM 130 OG1 THR A 39 -12.528 -4.764 -1.738 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.551 -4.594 -0.363 1.00 0.00 C ATOM 0 H THR A 39 -8.747 -3.111 -2.015 1.00 0.00 H new ATOM 0 HA THR A 39 -10.660 -4.393 -3.795 1.00 0.00 H new ATOM 0 HB THR A 39 -10.841 -5.932 -2.000 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.913 -5.361 -1.063 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.001 -5.266 0.368 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.470 -4.731 -0.364 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.786 -3.562 -0.101 1.00 0.00 H new ATOM 139 N ALA A 40 -11.693 -2.140 -3.838 1.00 0.00 N ATOM 140 CA ALA A 40 -12.366 -0.848 -3.884 1.00 0.00 C ATOM 141 C ALA A 40 -13.356 -0.702 -2.733 1.00 0.00 C ATOM 142 O ALA A 40 -14.282 -1.501 -2.594 1.00 0.00 O ATOM 143 CB ALA A 40 -13.075 -0.670 -5.218 1.00 0.00 C ATOM 0 H ALA A 40 -11.673 -2.638 -4.728 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.611 -0.069 -3.779 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -13.573 0.299 -5.239 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.346 -0.721 -6.027 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.814 -1.461 -5.346 1.00 0.00 H new ATOM 149 N ARG A 41 -13.153 0.321 -1.910 1.00 0.00 N ATOM 150 CA ARG A 41 -14.027 0.569 -0.769 1.00 0.00 C ATOM 151 C ARG A 41 -14.027 2.049 -0.397 1.00 0.00 C ATOM 152 O ARG A 41 -13.015 2.735 -0.535 1.00 0.00 O ATOM 153 CB ARG A 41 -13.584 -0.270 0.431 1.00 0.00 C ATOM 154 CG ARG A 41 -12.304 0.227 1.083 1.00 0.00 C ATOM 155 CD ARG A 41 -11.620 -0.874 1.878 1.00 0.00 C ATOM 156 NE ARG A 41 -12.277 -1.112 3.160 1.00 0.00 N ATOM 157 CZ ARG A 41 -11.676 -1.680 4.200 1.00 0.00 C ATOM 158 NH1 ARG A 41 -10.411 -2.064 4.109 1.00 0.00 N ATOM 159 NH2 ARG A 41 -12.341 -1.863 5.333 1.00 0.00 N ATOM 0 H ARG A 41 -12.391 0.992 -2.012 1.00 0.00 H new ATOM 0 HA ARG A 41 -15.041 0.282 -1.049 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -14.382 -0.275 1.174 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -13.441 -1.302 0.109 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.625 0.599 0.316 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.532 1.065 1.742 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.619 -1.795 1.295 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -10.578 -0.604 2.049 1.00 0.00 H new ATOM 0 HE ARG A 41 -13.251 -0.827 3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.897 -1.924 3.239 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -9.952 -2.500 4.909 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -13.315 -1.568 5.406 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -11.879 -2.299 6.131 1.00 0.00 H new ATOM 173 N PHE A 42 -15.171 2.534 0.075 1.00 0.00 N ATOM 174 CA PHE A 42 -15.304 3.933 0.466 1.00 0.00 C ATOM 175 C PHE A 42 -14.662 4.180 1.828 1.00 0.00 C ATOM 176 O PHE A 42 -14.904 3.444 2.785 1.00 0.00 O ATOM 177 CB PHE A 42 -16.780 4.335 0.505 1.00 0.00 C ATOM 178 CG PHE A 42 -17.528 3.758 1.672 1.00 0.00 C ATOM 179 CD1 PHE A 42 -17.574 4.430 2.883 1.00 0.00 C ATOM 180 CD2 PHE A 42 -18.186 2.544 1.559 1.00 0.00 C ATOM 181 CE1 PHE A 42 -18.262 3.902 3.960 1.00 0.00 C ATOM 182 CE2 PHE A 42 -18.875 2.011 2.632 1.00 0.00 C ATOM 183 CZ PHE A 42 -18.913 2.691 3.834 1.00 0.00 C ATOM 0 H PHE A 42 -16.019 1.980 0.196 1.00 0.00 H new ATOM 0 HA PHE A 42 -14.788 4.543 -0.276 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -16.851 5.422 0.540 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -17.260 4.013 -0.419 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.066 5.378 2.987 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -18.160 2.008 0.622 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -18.290 4.436 4.898 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -19.383 1.064 2.531 1.00 0.00 H new ATOM 0 HZ PHE A 42 -19.451 2.276 4.674 1.00 0.00 H new ATOM 193 N PHE A 43 -13.842 5.223 1.908 1.00 0.00 N ATOM 194 CA PHE A 43 -13.163 5.568 3.152 1.00 0.00 C ATOM 195 C PHE A 43 -13.810 6.785 3.805 1.00 0.00 C ATOM 196 O PHE A 43 -13.909 7.851 3.198 1.00 0.00 O ATOM 197 CB PHE A 43 -11.681 5.844 2.889 1.00 0.00 C ATOM 198 CG PHE A 43 -10.813 4.623 3.008 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.755 3.912 4.196 1.00 0.00 C ATOM 200 CD2 PHE A 43 -10.056 4.188 1.933 1.00 0.00 C ATOM 201 CE1 PHE A 43 -9.958 2.789 4.309 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.258 3.065 2.040 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.208 2.365 3.229 1.00 0.00 C ATOM 0 H PHE A 43 -13.632 5.844 1.126 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.253 4.722 3.833 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.570 6.263 1.889 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.330 6.599 3.592 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.339 4.239 5.043 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.090 4.732 1.001 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -9.921 2.243 5.240 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.674 2.735 1.194 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.584 1.488 3.315 1.00 0.00 H new ATOM 213 N LYS A 44 -14.251 6.617 5.048 1.00 0.00 N ATOM 214 CA LYS A 44 -14.889 7.701 5.786 1.00 0.00 C ATOM 215 C LYS A 44 -13.857 8.509 6.567 1.00 0.00 C ATOM 216 O LYS A 44 -13.955 9.732 6.659 1.00 0.00 O ATOM 217 CB LYS A 44 -15.944 7.141 6.743 1.00 0.00 C ATOM 218 CG LYS A 44 -16.751 8.214 7.454 1.00 0.00 C ATOM 219 CD LYS A 44 -16.095 8.632 8.759 1.00 0.00 C ATOM 220 CE LYS A 44 -16.607 9.984 9.232 1.00 0.00 C ATOM 221 NZ LYS A 44 -17.900 9.863 9.962 1.00 0.00 N ATOM 0 H LYS A 44 -14.178 5.741 5.565 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.373 8.362 5.067 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -16.624 6.497 6.185 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.452 6.515 7.487 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -16.856 9.083 6.804 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -17.756 7.842 7.654 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -16.291 7.880 9.523 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -15.014 8.677 8.626 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -15.865 10.446 9.883 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -16.735 10.644 8.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -18.216 10.806 10.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -18.616 9.445 9.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -17.773 9.253 10.795 1.00 0.00 H new ATOM 235 N GLN A 45 -12.869 7.816 7.125 1.00 0.00 N ATOM 236 CA GLN A 45 -11.819 8.471 7.897 1.00 0.00 C ATOM 237 C GLN A 45 -10.600 8.754 7.026 1.00 0.00 C ATOM 238 O GLN A 45 -10.336 8.064 6.042 1.00 0.00 O ATOM 239 CB GLN A 45 -11.418 7.603 9.090 1.00 0.00 C ATOM 240 CG GLN A 45 -10.501 6.448 8.721 1.00 0.00 C ATOM 241 CD GLN A 45 -10.579 5.302 9.710 1.00 0.00 C ATOM 242 OE1 GLN A 45 -11.626 5.052 10.308 1.00 0.00 O ATOM 243 NE2 GLN A 45 -9.468 4.597 9.889 1.00 0.00 N ATOM 0 H GLN A 45 -12.774 6.803 7.057 1.00 0.00 H new ATOM 0 HA GLN A 45 -12.210 9.421 8.263 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.921 8.228 9.832 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -12.318 7.206 9.559 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -10.763 6.084 7.728 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.473 6.808 8.668 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -8.622 4.838 9.373 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.461 3.814 10.543 1.00 0.00 H new ATOM 252 N PRO A 46 -9.838 9.795 7.394 1.00 0.00 N ATOM 253 CA PRO A 46 -8.634 10.194 6.660 1.00 0.00 C ATOM 254 C PRO A 46 -7.501 9.184 6.813 1.00 0.00 C ATOM 255 O PRO A 46 -6.729 9.241 7.770 1.00 0.00 O ATOM 256 CB PRO A 46 -8.251 11.528 7.304 1.00 0.00 C ATOM 257 CG PRO A 46 -8.828 11.466 8.676 1.00 0.00 C ATOM 258 CD PRO A 46 -10.093 10.662 8.557 1.00 0.00 C ATOM 0 HA PRO A 46 -8.814 10.260 5.587 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -7.169 11.656 7.335 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.656 12.370 6.742 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.132 10.997 9.371 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.035 12.466 9.058 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -10.285 10.079 9.458 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -10.962 11.301 8.399 1.00 0.00 H new ATOM 266 N THR A 47 -7.406 8.259 5.862 1.00 0.00 N ATOM 267 CA THR A 47 -6.368 7.237 5.892 1.00 0.00 C ATOM 268 C THR A 47 -5.025 7.804 5.446 1.00 0.00 C ATOM 269 O THR A 47 -4.956 8.900 4.890 1.00 0.00 O ATOM 270 CB THR A 47 -6.732 6.041 4.991 1.00 0.00 C ATOM 271 OG1 THR A 47 -8.068 5.608 5.269 1.00 0.00 O ATOM 272 CG2 THR A 47 -5.764 4.887 5.207 1.00 0.00 C ATOM 0 H THR A 47 -8.036 8.197 5.062 1.00 0.00 H new ATOM 0 HA THR A 47 -6.290 6.895 6.924 1.00 0.00 H new ATOM 0 HB THR A 47 -6.663 6.362 3.952 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.406 5.083 4.513 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.041 4.054 4.561 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.751 5.212 4.967 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.805 4.567 6.248 1.00 0.00 H new ATOM 280 N PHE A 48 -3.959 7.050 5.692 1.00 0.00 N ATOM 281 CA PHE A 48 -2.616 7.478 5.316 1.00 0.00 C ATOM 282 C PHE A 48 -2.003 6.518 4.301 1.00 0.00 C ATOM 283 O PHE A 48 -2.041 5.300 4.481 1.00 0.00 O ATOM 284 CB PHE A 48 -1.722 7.569 6.554 1.00 0.00 C ATOM 285 CG PHE A 48 -0.255 7.607 6.232 1.00 0.00 C ATOM 286 CD1 PHE A 48 0.327 8.759 5.728 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.541 6.491 6.434 1.00 0.00 C ATOM 288 CE1 PHE A 48 1.677 8.796 5.431 1.00 0.00 C ATOM 289 CE2 PHE A 48 1.891 6.523 6.139 1.00 0.00 C ATOM 290 CZ PHE A 48 2.460 7.677 5.637 1.00 0.00 C ATOM 0 H PHE A 48 -3.999 6.139 6.150 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.691 8.464 4.857 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.985 8.464 7.118 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.922 6.715 7.201 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -0.280 9.637 5.565 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.102 5.586 6.826 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.119 9.700 5.038 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.500 5.646 6.301 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.515 7.704 5.406 1.00 0.00 H new ATOM 300 N CYS A 49 -1.439 7.074 3.235 1.00 0.00 N ATOM 301 CA CYS A 49 -0.819 6.269 2.190 1.00 0.00 C ATOM 302 C CYS A 49 0.581 5.824 2.604 1.00 0.00 C ATOM 303 O CYS A 49 1.472 6.650 2.804 1.00 0.00 O ATOM 304 CB CYS A 49 -0.748 7.060 0.882 1.00 0.00 C ATOM 305 SG CYS A 49 -0.089 6.111 -0.527 1.00 0.00 S ATOM 0 H CYS A 49 -1.398 8.080 3.072 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.433 5.382 2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.747 7.416 0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.125 7.941 1.036 1.00 0.00 H new ATOM 310 N SER A 50 0.766 4.514 2.731 1.00 0.00 N ATOM 311 CA SER A 50 2.055 3.959 3.126 1.00 0.00 C ATOM 312 C SER A 50 2.958 3.766 1.911 1.00 0.00 C ATOM 313 O SER A 50 3.670 2.767 1.805 1.00 0.00 O ATOM 314 CB SER A 50 1.860 2.624 3.848 1.00 0.00 C ATOM 315 OG SER A 50 1.435 2.825 5.185 1.00 0.00 O ATOM 0 H SER A 50 0.040 3.817 2.566 1.00 0.00 H new ATOM 0 HA SER A 50 2.534 4.664 3.805 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.123 2.023 3.315 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.794 2.063 3.840 1.00 0.00 H new ATOM 0 HG SER A 50 1.316 1.957 5.624 1.00 0.00 H new ATOM 321 N HIS A 51 2.922 4.729 0.996 1.00 0.00 N ATOM 322 CA HIS A 51 3.737 4.666 -0.213 1.00 0.00 C ATOM 323 C HIS A 51 4.422 6.004 -0.476 1.00 0.00 C ATOM 324 O HIS A 51 5.639 6.065 -0.654 1.00 0.00 O ATOM 325 CB HIS A 51 2.875 4.277 -1.414 1.00 0.00 C ATOM 326 CG HIS A 51 3.609 4.328 -2.719 1.00 0.00 C ATOM 327 ND1 HIS A 51 4.289 5.337 -3.313 1.00 0.00 N flip ATOM 328 CD2 HIS A 51 3.699 3.251 -3.575 1.00 0.00 C flip ATOM 329 CE1 HIS A 51 4.773 4.855 -4.505 1.00 0.00 C flip ATOM 330 NE2 HIS A 51 4.403 3.594 -4.639 1.00 0.00 N flip ATOM 0 H HIS A 51 2.338 5.562 1.068 1.00 0.00 H new ATOM 0 HA HIS A 51 4.505 3.907 -0.065 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.489 3.269 -1.263 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.014 4.944 -1.464 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.262 2.278 -3.403 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.360 5.416 -5.217 1.00 0.00 H new ATOM 0 HE2 HIS A 51 4.623 2.988 -5.429 1.00 0.00 H new ATOM 338 N CYS A 52 3.634 7.073 -0.498 1.00 0.00 N ATOM 339 CA CYS A 52 4.163 8.410 -0.741 1.00 0.00 C ATOM 340 C CYS A 52 4.064 9.270 0.516 1.00 0.00 C ATOM 341 O CYS A 52 4.202 10.492 0.458 1.00 0.00 O ATOM 342 CB CYS A 52 3.410 9.079 -1.892 1.00 0.00 C ATOM 343 SG CYS A 52 1.611 9.202 -1.631 1.00 0.00 S ATOM 0 H CYS A 52 2.625 7.040 -0.350 1.00 0.00 H new ATOM 0 HA CYS A 52 5.214 8.314 -1.013 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.814 10.080 -2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.596 8.519 -2.808 1.00 0.00 H new ATOM 348 N THR A 53 3.822 8.623 1.652 1.00 0.00 N ATOM 349 CA THR A 53 3.703 9.328 2.922 1.00 0.00 C ATOM 350 C THR A 53 2.851 10.584 2.776 1.00 0.00 C ATOM 351 O THR A 53 3.280 11.682 3.132 1.00 0.00 O ATOM 352 CB THR A 53 5.084 9.721 3.478 1.00 0.00 C ATOM 353 OG1 THR A 53 5.987 8.615 3.372 1.00 0.00 O ATOM 354 CG2 THR A 53 4.978 10.158 4.932 1.00 0.00 C ATOM 0 H THR A 53 3.705 7.612 1.718 1.00 0.00 H new ATOM 0 HA THR A 53 3.220 8.643 3.619 1.00 0.00 H new ATOM 0 HB THR A 53 5.463 10.557 2.891 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.864 8.873 3.726 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.966 10.431 5.303 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.313 11.018 5.006 1.00 0.00 H new ATOM 0 HG23 THR A 53 4.579 9.339 5.530 1.00 0.00 H new ATOM 362 N ASP A 54 1.642 10.415 2.252 1.00 0.00 N ATOM 363 CA ASP A 54 0.728 11.535 2.060 1.00 0.00 C ATOM 364 C ASP A 54 -0.691 11.157 2.474 1.00 0.00 C ATOM 365 O ASP A 54 -1.005 9.978 2.643 1.00 0.00 O ATOM 366 CB ASP A 54 0.742 11.989 0.600 1.00 0.00 C ATOM 367 CG ASP A 54 1.851 12.983 0.313 1.00 0.00 C ATOM 368 OD1 ASP A 54 2.194 13.767 1.222 1.00 0.00 O ATOM 369 OD2 ASP A 54 2.374 12.978 -0.821 1.00 0.00 O ATOM 0 H ASP A 54 1.272 9.513 1.953 1.00 0.00 H new ATOM 0 HA ASP A 54 1.064 12.357 2.691 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.861 11.120 -0.047 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.219 12.440 0.354 1.00 0.00 H new ATOM 374 N PHE A 55 -1.543 12.163 2.638 1.00 0.00 N ATOM 375 CA PHE A 55 -2.927 11.936 3.034 1.00 0.00 C ATOM 376 C PHE A 55 -3.756 11.438 1.854 1.00 0.00 C ATOM 377 O PHE A 55 -3.421 11.689 0.696 1.00 0.00 O ATOM 378 CB PHE A 55 -3.538 13.223 3.593 1.00 0.00 C ATOM 379 CG PHE A 55 -2.679 13.894 4.627 1.00 0.00 C ATOM 380 CD1 PHE A 55 -1.705 14.806 4.252 1.00 0.00 C ATOM 381 CD2 PHE A 55 -2.845 13.613 5.973 1.00 0.00 C ATOM 382 CE1 PHE A 55 -0.914 15.425 5.201 1.00 0.00 C ATOM 383 CE2 PHE A 55 -2.057 14.229 6.926 1.00 0.00 C ATOM 384 CZ PHE A 55 -1.089 15.136 6.540 1.00 0.00 C ATOM 0 H PHE A 55 -1.299 13.144 2.503 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.935 11.171 3.810 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -3.715 13.918 2.772 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -4.509 12.994 4.032 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.563 15.035 3.206 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.599 12.904 6.281 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.159 16.135 4.896 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -2.198 14.002 7.972 1.00 0.00 H new ATOM 0 HZ PHE A 55 -0.471 15.618 7.283 1.00 0.00 H new ATOM 394 N ILE A 56 -4.839 10.730 2.157 1.00 0.00 N ATOM 395 CA ILE A 56 -5.716 10.197 1.122 1.00 0.00 C ATOM 396 C ILE A 56 -7.029 10.971 1.061 1.00 0.00 C ATOM 397 O ILE A 56 -7.555 11.236 -0.020 1.00 0.00 O ATOM 398 CB ILE A 56 -6.024 8.706 1.358 1.00 0.00 C ATOM 399 CG1 ILE A 56 -4.754 7.868 1.192 1.00 0.00 C ATOM 400 CG2 ILE A 56 -7.107 8.231 0.401 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.789 6.560 1.950 1.00 0.00 C ATOM 0 H ILE A 56 -5.130 10.512 3.110 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.188 10.306 0.175 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.388 8.582 2.378 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.601 7.661 0.133 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.897 8.451 1.529 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -7.313 7.176 0.580 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -8.016 8.811 0.563 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.769 8.365 -0.627 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.857 6.019 1.786 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.910 6.760 3.015 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.625 5.957 1.596 1.00 0.00 H new ATOM 413 N TRP A 57 -7.550 11.333 2.227 1.00 0.00 N ATOM 414 CA TRP A 57 -8.801 12.079 2.306 1.00 0.00 C ATOM 415 C TRP A 57 -8.868 13.145 1.218 1.00 0.00 C ATOM 416 O TRP A 57 -7.923 13.908 1.025 1.00 0.00 O ATOM 417 CB TRP A 57 -8.945 12.729 3.683 1.00 0.00 C ATOM 418 CG TRP A 57 -10.166 13.589 3.810 1.00 0.00 C ATOM 419 CD1 TRP A 57 -10.206 14.907 4.166 1.00 0.00 C ATOM 420 CD2 TRP A 57 -11.522 13.191 3.582 1.00 0.00 C ATOM 421 NE1 TRP A 57 -11.506 15.352 4.174 1.00 0.00 N ATOM 422 CE2 TRP A 57 -12.332 14.319 3.818 1.00 0.00 C ATOM 423 CE3 TRP A 57 -12.131 11.993 3.199 1.00 0.00 C ATOM 424 CZ2 TRP A 57 -13.718 14.281 3.685 1.00 0.00 C ATOM 425 CZ3 TRP A 57 -13.506 11.956 3.068 1.00 0.00 C ATOM 426 CH2 TRP A 57 -14.287 13.094 3.309 1.00 0.00 C ATOM 0 H TRP A 57 -7.126 11.123 3.131 1.00 0.00 H new ATOM 0 HA TRP A 57 -9.623 11.379 2.155 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -8.978 11.949 4.443 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -8.061 13.334 3.886 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -9.343 15.510 4.406 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -11.807 16.298 4.407 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -11.537 11.111 3.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -14.322 15.157 3.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -13.987 11.034 2.775 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -15.359 13.034 3.196 1.00 0.00 H new ATOM 437 N GLY A 58 -9.993 13.192 0.510 1.00 0.00 N ATOM 438 CA GLY A 58 -10.161 14.169 -0.550 1.00 0.00 C ATOM 439 C GLY A 58 -11.253 13.781 -1.527 1.00 0.00 C ATOM 440 O GLY A 58 -12.440 13.939 -1.238 1.00 0.00 O ATOM 0 H GLY A 58 -10.790 12.571 0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -10.397 15.139 -0.112 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -9.220 14.283 -1.088 1.00 0.00 H new ATOM 444 N ILE A 59 -10.853 13.273 -2.688 1.00 0.00 N ATOM 445 CA ILE A 59 -11.807 12.863 -3.711 1.00 0.00 C ATOM 446 C ILE A 59 -12.926 12.018 -3.112 1.00 0.00 C ATOM 447 O ILE A 59 -14.104 12.353 -3.232 1.00 0.00 O ATOM 448 CB ILE A 59 -11.119 12.063 -4.833 1.00 0.00 C ATOM 449 CG1 ILE A 59 -9.999 12.890 -5.467 1.00 0.00 C ATOM 450 CG2 ILE A 59 -12.136 11.645 -5.885 1.00 0.00 C ATOM 451 CD1 ILE A 59 -8.926 12.052 -6.125 1.00 0.00 C ATOM 0 H ILE A 59 -9.875 13.136 -2.944 1.00 0.00 H new ATOM 0 HA ILE A 59 -12.230 13.775 -4.132 1.00 0.00 H new ATOM 0 HB ILE A 59 -10.680 11.164 -4.401 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -10.430 13.561 -6.209 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -9.541 13.515 -4.700 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -11.635 11.081 -6.671 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -12.902 11.022 -5.423 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -12.600 12.532 -6.315 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -8.165 12.705 -6.553 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -8.468 11.399 -5.382 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -9.370 11.447 -6.915 1.00 0.00 H new ATOM 463 N GLY A 60 -12.549 10.919 -2.465 1.00 0.00 N ATOM 464 CA GLY A 60 -13.532 10.044 -1.854 1.00 0.00 C ATOM 465 C GLY A 60 -13.175 8.578 -2.003 1.00 0.00 C ATOM 466 O GLY A 60 -12.826 7.914 -1.027 1.00 0.00 O ATOM 0 H GLY A 60 -11.580 10.619 -2.353 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -13.622 10.287 -0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -14.507 10.225 -2.307 1.00 0.00 H new ATOM 470 N LYS A 61 -13.264 8.070 -3.228 1.00 0.00 N ATOM 471 CA LYS A 61 -12.948 6.674 -3.502 1.00 0.00 C ATOM 472 C LYS A 61 -11.560 6.541 -4.120 1.00 0.00 C ATOM 473 O LYS A 61 -11.393 5.904 -5.160 1.00 0.00 O ATOM 474 CB LYS A 61 -13.995 6.067 -4.439 1.00 0.00 C ATOM 475 CG LYS A 61 -13.901 4.556 -4.560 1.00 0.00 C ATOM 476 CD LYS A 61 -14.611 3.859 -3.412 1.00 0.00 C ATOM 477 CE LYS A 61 -14.583 2.347 -3.575 1.00 0.00 C ATOM 478 NZ LYS A 61 -15.535 1.884 -4.621 1.00 0.00 N ATOM 0 H LYS A 61 -13.553 8.605 -4.047 1.00 0.00 H new ATOM 0 HA LYS A 61 -12.958 6.133 -2.556 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -14.989 6.333 -4.080 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -13.885 6.510 -5.429 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -14.339 4.238 -5.506 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -12.853 4.256 -4.577 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -14.137 4.133 -2.470 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -15.645 4.201 -3.360 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -13.574 2.029 -3.836 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -14.830 1.875 -2.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -15.586 0.845 -4.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -16.478 2.279 -4.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -15.207 2.203 -5.555 1.00 0.00 H new ATOM 492 N GLN A 62 -10.569 7.145 -3.473 1.00 0.00 N ATOM 493 CA GLN A 62 -9.195 7.093 -3.960 1.00 0.00 C ATOM 494 C GLN A 62 -8.281 6.423 -2.939 1.00 0.00 C ATOM 495 O GLN A 62 -7.169 6.886 -2.689 1.00 0.00 O ATOM 496 CB GLN A 62 -8.688 8.502 -4.269 1.00 0.00 C ATOM 497 CG GLN A 62 -8.602 9.400 -3.046 1.00 0.00 C ATOM 498 CD GLN A 62 -7.502 10.438 -3.160 1.00 0.00 C ATOM 499 OE1 GLN A 62 -6.466 10.196 -3.778 1.00 0.00 O ATOM 500 NE2 GLN A 62 -7.723 11.603 -2.562 1.00 0.00 N ATOM 0 H GLN A 62 -10.691 7.676 -2.611 1.00 0.00 H new ATOM 0 HA GLN A 62 -9.182 6.501 -4.875 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -7.702 8.432 -4.728 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -9.349 8.964 -5.003 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -9.558 9.904 -2.902 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -8.428 8.787 -2.162 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -8.597 11.761 -2.060 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -7.019 12.340 -2.605 1.00 0.00 H new ATOM 509 N GLY A 63 -8.759 5.330 -2.351 1.00 0.00 N ATOM 510 CA GLY A 63 -7.972 4.615 -1.363 1.00 0.00 C ATOM 511 C GLY A 63 -8.269 3.129 -1.351 1.00 0.00 C ATOM 512 O GLY A 63 -9.417 2.719 -1.169 1.00 0.00 O ATOM 0 H GLY A 63 -9.677 4.927 -2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -6.912 4.769 -1.566 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.171 5.030 -0.375 1.00 0.00 H new ATOM 516 N LEU A 64 -7.235 2.319 -1.546 1.00 0.00 N ATOM 517 CA LEU A 64 -7.391 0.868 -1.558 1.00 0.00 C ATOM 518 C LEU A 64 -6.484 0.214 -0.521 1.00 0.00 C ATOM 519 O LEU A 64 -5.263 0.353 -0.576 1.00 0.00 O ATOM 520 CB LEU A 64 -7.078 0.313 -2.949 1.00 0.00 C ATOM 521 CG LEU A 64 -7.804 0.981 -4.117 1.00 0.00 C ATOM 522 CD1 LEU A 64 -7.147 0.608 -5.437 1.00 0.00 C ATOM 523 CD2 LEU A 64 -9.275 0.593 -4.123 1.00 0.00 C ATOM 0 H LEU A 64 -6.279 2.642 -1.698 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.426 0.637 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -6.005 0.397 -3.119 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -7.320 -0.750 -2.957 1.00 0.00 H new ATOM 0 HG LEU A 64 -7.735 2.062 -3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -7.677 1.093 -6.257 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.108 0.937 -5.432 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -7.185 -0.473 -5.569 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -9.776 1.078 -4.961 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -9.366 -0.489 -4.223 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -9.739 0.912 -3.190 1.00 0.00 H new ATOM 535 N GLN A 65 -7.091 -0.500 0.422 1.00 0.00 N ATOM 536 CA GLN A 65 -6.337 -1.177 1.470 1.00 0.00 C ATOM 537 C GLN A 65 -6.117 -2.645 1.122 1.00 0.00 C ATOM 538 O GLN A 65 -6.973 -3.284 0.509 1.00 0.00 O ATOM 539 CB GLN A 65 -7.068 -1.062 2.809 1.00 0.00 C ATOM 540 CG GLN A 65 -6.264 -1.584 3.989 1.00 0.00 C ATOM 541 CD GLN A 65 -6.715 -0.992 5.310 1.00 0.00 C ATOM 542 OE1 GLN A 65 -7.869 -1.147 5.710 1.00 0.00 O ATOM 543 NE2 GLN A 65 -5.805 -0.310 5.995 1.00 0.00 N ATOM 0 H GLN A 65 -8.102 -0.624 0.481 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.364 -0.693 1.552 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.321 -0.017 2.987 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -8.007 -1.612 2.749 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -6.353 -2.670 4.032 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -5.209 -1.356 3.834 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -4.860 -0.207 5.625 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -6.051 0.111 6.891 1.00 0.00 H new ATOM 552 N CYS A 66 -4.964 -3.176 1.516 1.00 0.00 N ATOM 553 CA CYS A 66 -4.631 -4.569 1.245 1.00 0.00 C ATOM 554 C CYS A 66 -5.146 -5.478 2.357 1.00 0.00 C ATOM 555 O CYS A 66 -4.900 -5.230 3.538 1.00 0.00 O ATOM 556 CB CYS A 66 -3.117 -4.733 1.097 1.00 0.00 C ATOM 557 SG CYS A 66 -2.578 -6.452 0.828 1.00 0.00 S ATOM 0 H CYS A 66 -4.244 -2.662 2.024 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.114 -4.857 0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -2.776 -4.122 0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.631 -4.347 1.993 1.00 0.00 H new ATOM 562 N GLN A 67 -5.860 -6.529 1.971 1.00 0.00 N ATOM 563 CA GLN A 67 -6.410 -7.475 2.936 1.00 0.00 C ATOM 564 C GLN A 67 -5.396 -8.565 3.268 1.00 0.00 C ATOM 565 O GLN A 67 -5.766 -9.676 3.647 1.00 0.00 O ATOM 566 CB GLN A 67 -7.693 -8.104 2.391 1.00 0.00 C ATOM 567 CG GLN A 67 -8.720 -7.084 1.925 1.00 0.00 C ATOM 568 CD GLN A 67 -10.143 -7.597 2.035 1.00 0.00 C ATOM 569 OE1 GLN A 67 -10.561 -8.470 1.274 1.00 0.00 O ATOM 570 NE2 GLN A 67 -10.896 -7.056 2.986 1.00 0.00 N ATOM 0 H GLN A 67 -6.072 -6.748 0.998 1.00 0.00 H new ATOM 0 HA GLN A 67 -6.642 -6.929 3.851 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.441 -8.760 1.558 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.139 -8.729 3.165 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.619 -6.175 2.518 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -8.514 -6.814 0.889 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -10.509 -6.335 3.595 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -11.861 -7.362 3.108 1.00 0.00 H new ATOM 579 N VAL A 68 -4.116 -8.240 3.123 1.00 0.00 N ATOM 580 CA VAL A 68 -3.048 -9.191 3.408 1.00 0.00 C ATOM 581 C VAL A 68 -2.036 -8.605 4.386 1.00 0.00 C ATOM 582 O VAL A 68 -1.669 -9.243 5.373 1.00 0.00 O ATOM 583 CB VAL A 68 -2.316 -9.615 2.121 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.299 -10.706 2.420 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.312 -10.077 1.069 1.00 0.00 C ATOM 0 H VAL A 68 -3.793 -7.325 2.810 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.516 -10.067 3.856 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.781 -8.751 1.727 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.792 -10.993 1.499 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.567 -10.334 3.137 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -1.809 -11.574 2.839 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.777 -10.373 0.167 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.877 -10.927 1.451 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.997 -9.262 0.834 1.00 0.00 H new ATOM 595 N CYS A 69 -1.589 -7.385 4.105 1.00 0.00 N ATOM 596 CA CYS A 69 -0.619 -6.711 4.960 1.00 0.00 C ATOM 597 C CYS A 69 -1.142 -5.349 5.407 1.00 0.00 C ATOM 598 O CYS A 69 -0.369 -4.468 5.781 1.00 0.00 O ATOM 599 CB CYS A 69 0.711 -6.542 4.223 1.00 0.00 C ATOM 600 SG CYS A 69 0.568 -5.692 2.618 1.00 0.00 S ATOM 0 H CYS A 69 -1.883 -6.843 3.292 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.461 -7.328 5.844 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.398 -5.983 4.858 1.00 0.00 H new ATOM 0 HB3 CYS A 69 1.153 -7.525 4.063 1.00 0.00 H new ATOM 605 N SER A 70 -2.461 -5.185 5.365 1.00 0.00 N ATOM 606 CA SER A 70 -3.087 -3.930 5.763 1.00 0.00 C ATOM 607 C SER A 70 -2.385 -2.742 5.112 1.00 0.00 C ATOM 608 O SER A 70 -2.423 -1.625 5.628 1.00 0.00 O ATOM 609 CB SER A 70 -3.061 -3.781 7.285 1.00 0.00 C ATOM 610 OG SER A 70 -3.905 -4.736 7.905 1.00 0.00 O ATOM 0 H SER A 70 -3.116 -5.905 5.060 1.00 0.00 H new ATOM 0 HA SER A 70 -4.123 -3.947 5.425 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.040 -3.903 7.648 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.380 -2.776 7.561 1.00 0.00 H new ATOM 0 HG SER A 70 -3.870 -4.621 8.878 1.00 0.00 H new ATOM 616 N PHE A 71 -1.743 -2.992 3.976 1.00 0.00 N ATOM 617 CA PHE A 71 -1.030 -1.945 3.254 1.00 0.00 C ATOM 618 C PHE A 71 -1.971 -1.193 2.316 1.00 0.00 C ATOM 619 O PHE A 71 -2.389 -1.720 1.286 1.00 0.00 O ATOM 620 CB PHE A 71 0.131 -2.544 2.457 1.00 0.00 C ATOM 621 CG PHE A 71 1.008 -1.512 1.807 1.00 0.00 C ATOM 622 CD1 PHE A 71 1.976 -0.846 2.540 1.00 0.00 C ATOM 623 CD2 PHE A 71 0.864 -1.209 0.463 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.784 0.104 1.945 1.00 0.00 C ATOM 625 CE2 PHE A 71 1.669 -0.260 -0.138 1.00 0.00 C ATOM 626 CZ PHE A 71 2.631 0.397 0.603 1.00 0.00 C ATOM 0 H PHE A 71 -1.702 -3.911 3.535 1.00 0.00 H new ATOM 0 HA PHE A 71 -0.634 -1.240 3.985 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.738 -3.159 3.121 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.269 -3.205 1.688 1.00 0.00 H new ATOM 0 HD1 PHE A 71 2.101 -1.072 3.589 1.00 0.00 H new ATOM 0 HD2 PHE A 71 0.114 -1.720 -0.122 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.534 0.617 2.528 1.00 0.00 H new ATOM 0 HE2 PHE A 71 1.546 -0.032 -1.187 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.262 1.138 0.135 1.00 0.00 H new ATOM 636 N VAL A 72 -2.299 0.042 2.683 1.00 0.00 N ATOM 637 CA VAL A 72 -3.190 0.867 1.875 1.00 0.00 C ATOM 638 C VAL A 72 -2.423 1.988 1.182 1.00 0.00 C ATOM 639 O VAL A 72 -1.480 2.547 1.741 1.00 0.00 O ATOM 640 CB VAL A 72 -4.314 1.481 2.730 1.00 0.00 C ATOM 641 CG1 VAL A 72 -3.734 2.216 3.929 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.174 2.413 1.889 1.00 0.00 C ATOM 0 H VAL A 72 -1.962 0.493 3.533 1.00 0.00 H new ATOM 0 HA VAL A 72 -3.631 0.214 1.122 1.00 0.00 H new ATOM 0 HB VAL A 72 -4.946 0.674 3.100 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.544 2.643 4.521 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.165 1.518 4.543 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.077 3.014 3.584 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -5.963 2.838 2.509 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -4.555 3.216 1.488 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -5.620 1.853 1.067 1.00 0.00 H new ATOM 652 N VAL A 73 -2.835 2.312 -0.039 1.00 0.00 N ATOM 653 CA VAL A 73 -2.188 3.368 -0.809 1.00 0.00 C ATOM 654 C VAL A 73 -3.128 3.928 -1.871 1.00 0.00 C ATOM 655 O VAL A 73 -4.002 3.223 -2.377 1.00 0.00 O ATOM 656 CB VAL A 73 -0.905 2.858 -1.492 1.00 0.00 C ATOM 657 CG1 VAL A 73 0.040 2.248 -0.468 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.245 1.852 -2.581 1.00 0.00 C ATOM 0 H VAL A 73 -3.614 1.859 -0.517 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.927 4.159 -0.106 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.401 3.705 -1.956 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.940 1.893 -0.970 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.310 3.001 0.272 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.452 1.412 0.028 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.327 1.502 -3.053 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.773 1.005 -2.142 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.880 2.327 -3.330 1.00 0.00 H new ATOM 668 N HIS A 74 -2.942 5.201 -2.205 1.00 0.00 N ATOM 669 CA HIS A 74 -3.773 5.858 -3.208 1.00 0.00 C ATOM 670 C HIS A 74 -4.019 4.935 -4.397 1.00 0.00 C ATOM 671 O HIS A 74 -3.297 3.958 -4.597 1.00 0.00 O ATOM 672 CB HIS A 74 -3.112 7.153 -3.681 1.00 0.00 C ATOM 673 CG HIS A 74 -2.857 8.133 -2.577 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.595 8.564 -2.230 1.00 0.00 N ATOM 675 CD2 HIS A 74 -3.713 8.768 -1.742 1.00 0.00 C ATOM 676 CE1 HIS A 74 -1.684 9.421 -1.228 1.00 0.00 C ATOM 677 NE2 HIS A 74 -2.959 9.562 -0.914 1.00 0.00 N ATOM 0 H HIS A 74 -2.223 5.798 -1.796 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.733 6.096 -2.750 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -2.167 6.912 -4.168 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.747 7.622 -4.433 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -4.788 8.668 -1.730 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -0.856 9.921 -0.748 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -3.324 10.164 -0.176 1.00 0.00 H new ATOM 685 N ARG A 75 -5.044 5.251 -5.183 1.00 0.00 N ATOM 686 CA ARG A 75 -5.386 4.448 -6.351 1.00 0.00 C ATOM 687 C ARG A 75 -4.227 4.409 -7.343 1.00 0.00 C ATOM 688 O ARG A 75 -3.851 3.343 -7.832 1.00 0.00 O ATOM 689 CB ARG A 75 -6.635 5.009 -7.033 1.00 0.00 C ATOM 690 CG ARG A 75 -7.933 4.411 -6.514 1.00 0.00 C ATOM 691 CD ARG A 75 -9.051 4.532 -7.538 1.00 0.00 C ATOM 692 NE ARG A 75 -9.625 5.875 -7.565 1.00 0.00 N ATOM 693 CZ ARG A 75 -10.251 6.385 -8.620 1.00 0.00 C ATOM 694 NH1 ARG A 75 -10.383 5.669 -9.728 1.00 0.00 N ATOM 695 NH2 ARG A 75 -10.747 7.615 -8.568 1.00 0.00 N ATOM 0 H ARG A 75 -5.651 6.057 -5.032 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.588 3.431 -6.015 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.661 6.090 -6.893 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.565 4.829 -8.106 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.778 3.361 -6.266 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -8.225 4.916 -5.593 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -8.666 4.282 -8.527 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -9.833 3.808 -7.308 1.00 0.00 H new ATOM 0 HE ARG A 75 -9.541 6.453 -6.728 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -10.003 4.723 -9.772 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.864 6.064 -10.536 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -10.648 8.169 -7.718 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -11.227 8.006 -9.378 1.00 0.00 H new ATOM 709 N ARG A 76 -3.665 5.577 -7.635 1.00 0.00 N ATOM 710 CA ARG A 76 -2.550 5.677 -8.569 1.00 0.00 C ATOM 711 C ARG A 76 -1.296 5.029 -7.989 1.00 0.00 C ATOM 712 O ARG A 76 -0.460 4.503 -8.724 1.00 0.00 O ATOM 713 CB ARG A 76 -2.270 7.142 -8.909 1.00 0.00 C ATOM 714 CG ARG A 76 -1.849 7.975 -7.709 1.00 0.00 C ATOM 715 CD ARG A 76 -1.228 9.295 -8.138 1.00 0.00 C ATOM 716 NE ARG A 76 -2.235 10.257 -8.577 1.00 0.00 N ATOM 717 CZ ARG A 76 -1.965 11.300 -9.354 1.00 0.00 C ATOM 718 NH1 ARG A 76 -0.727 11.514 -9.777 1.00 0.00 N ATOM 719 NH2 ARG A 76 -2.936 12.132 -9.711 1.00 0.00 N ATOM 0 H ARG A 76 -3.964 6.468 -7.238 1.00 0.00 H new ATOM 0 HA ARG A 76 -2.824 5.147 -9.481 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.486 7.188 -9.665 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -3.165 7.581 -9.350 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.715 8.168 -7.076 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -1.134 7.414 -7.108 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -0.662 9.716 -7.307 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -0.520 9.116 -8.947 1.00 0.00 H new ATOM 0 HE ARG A 76 -3.198 10.121 -8.270 1.00 0.00 H new ATOM 0 HH11 ARG A 76 0.022 10.877 -9.506 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -0.523 12.316 -10.374 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -3.890 11.971 -9.389 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -2.728 12.933 -10.308 1.00 0.00 H new ATOM 733 N CYS A 77 -1.171 5.073 -6.667 1.00 0.00 N ATOM 734 CA CYS A 77 -0.019 4.492 -5.988 1.00 0.00 C ATOM 735 C CYS A 77 -0.045 2.969 -6.080 1.00 0.00 C ATOM 736 O CYS A 77 0.992 2.329 -6.259 1.00 0.00 O ATOM 737 CB CYS A 77 0.006 4.925 -4.521 1.00 0.00 C ATOM 738 SG CYS A 77 0.617 6.621 -4.256 1.00 0.00 S ATOM 0 H CYS A 77 -1.854 5.505 -6.044 1.00 0.00 H new ATOM 0 HA CYS A 77 0.883 4.853 -6.482 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -1.001 4.845 -4.113 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.633 4.233 -3.960 1.00 0.00 H new ATOM 743 N HIS A 78 -1.237 2.394 -5.955 1.00 0.00 N ATOM 744 CA HIS A 78 -1.398 0.946 -6.024 1.00 0.00 C ATOM 745 C HIS A 78 -0.393 0.333 -6.995 1.00 0.00 C ATOM 746 O HIS A 78 0.568 -0.314 -6.581 1.00 0.00 O ATOM 747 CB HIS A 78 -2.822 0.590 -6.454 1.00 0.00 C ATOM 748 CG HIS A 78 -2.920 -0.716 -7.180 1.00 0.00 C ATOM 749 ND1 HIS A 78 -2.039 -1.757 -6.978 1.00 0.00 N ATOM 750 CD2 HIS A 78 -3.803 -1.147 -8.111 1.00 0.00 C ATOM 751 CE1 HIS A 78 -2.375 -2.772 -7.754 1.00 0.00 C ATOM 752 NE2 HIS A 78 -3.442 -2.428 -8.452 1.00 0.00 N ATOM 0 H HIS A 78 -2.105 2.908 -5.805 1.00 0.00 H new ATOM 0 HA HIS A 78 -1.213 0.537 -5.031 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -3.461 0.554 -5.572 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -3.208 1.382 -7.095 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -4.636 -0.588 -8.511 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -1.864 -3.722 -7.808 1.00 0.00 H new ATOM 0 HE2 HIS A 78 -3.920 -3.017 -9.133 1.00 0.00 H new ATOM 760 N GLU A 79 -0.623 0.542 -8.288 1.00 0.00 N ATOM 761 CA GLU A 79 0.262 0.009 -9.316 1.00 0.00 C ATOM 762 C GLU A 79 1.711 0.401 -9.044 1.00 0.00 C ATOM 763 O GLU A 79 2.618 -0.428 -9.129 1.00 0.00 O ATOM 764 CB GLU A 79 -0.163 0.511 -10.698 1.00 0.00 C ATOM 765 CG GLU A 79 0.013 2.009 -10.881 1.00 0.00 C ATOM 766 CD GLU A 79 -0.750 2.544 -12.077 1.00 0.00 C ATOM 767 OE1 GLU A 79 -0.331 2.268 -13.221 1.00 0.00 O ATOM 768 OE2 GLU A 79 -1.766 3.239 -11.869 1.00 0.00 O ATOM 0 H GLU A 79 -1.414 1.076 -8.647 1.00 0.00 H new ATOM 0 HA GLU A 79 0.188 -1.078 -9.294 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.417 -0.010 -11.459 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -1.209 0.254 -10.863 1.00 0.00 H new ATOM 0 HG2 GLU A 79 -0.323 2.523 -9.981 1.00 0.00 H new ATOM 0 HG3 GLU A 79 1.073 2.235 -11.000 1.00 0.00 H new ATOM 775 N PHE A 80 1.923 1.672 -8.717 1.00 0.00 N ATOM 776 CA PHE A 80 3.261 2.176 -8.434 1.00 0.00 C ATOM 777 C PHE A 80 3.951 1.323 -7.373 1.00 0.00 C ATOM 778 O PHE A 80 5.168 1.142 -7.401 1.00 0.00 O ATOM 779 CB PHE A 80 3.193 3.632 -7.969 1.00 0.00 C ATOM 780 CG PHE A 80 3.055 4.616 -9.095 1.00 0.00 C ATOM 781 CD1 PHE A 80 3.925 4.580 -10.174 1.00 0.00 C ATOM 782 CD2 PHE A 80 2.057 5.577 -9.076 1.00 0.00 C ATOM 783 CE1 PHE A 80 3.801 5.484 -11.212 1.00 0.00 C ATOM 784 CE2 PHE A 80 1.928 6.482 -10.112 1.00 0.00 C ATOM 785 CZ PHE A 80 2.802 6.437 -11.181 1.00 0.00 C ATOM 0 H PHE A 80 1.184 2.371 -8.642 1.00 0.00 H new ATOM 0 HA PHE A 80 3.844 2.122 -9.353 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.349 3.749 -7.290 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.094 3.866 -7.401 1.00 0.00 H new ATOM 0 HD1 PHE A 80 4.708 3.837 -10.204 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.372 5.619 -8.242 1.00 0.00 H new ATOM 0 HE1 PHE A 80 4.485 5.445 -12.047 1.00 0.00 H new ATOM 0 HE2 PHE A 80 1.144 7.224 -10.086 1.00 0.00 H new ATOM 0 HZ PHE A 80 2.704 7.145 -11.990 1.00 0.00 H new ATOM 795 N VAL A 81 3.163 0.802 -6.438 1.00 0.00 N ATOM 796 CA VAL A 81 3.696 -0.033 -5.367 1.00 0.00 C ATOM 797 C VAL A 81 4.754 -0.995 -5.896 1.00 0.00 C ATOM 798 O VAL A 81 4.581 -1.607 -6.950 1.00 0.00 O ATOM 799 CB VAL A 81 2.581 -0.841 -4.678 1.00 0.00 C ATOM 800 CG1 VAL A 81 3.172 -1.815 -3.670 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.583 0.092 -4.008 1.00 0.00 C ATOM 0 H VAL A 81 2.154 0.943 -6.400 1.00 0.00 H new ATOM 0 HA VAL A 81 4.151 0.638 -4.638 1.00 0.00 H new ATOM 0 HB VAL A 81 2.052 -1.417 -5.437 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.369 -2.377 -3.193 1.00 0.00 H new ATOM 0 HG12 VAL A 81 3.844 -2.505 -4.181 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.727 -1.262 -2.912 1.00 0.00 H new ATOM 0 HG21 VAL A 81 0.802 -0.496 -3.526 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.096 0.697 -3.260 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.135 0.745 -4.757 1.00 0.00 H new ATOM 811 N THR A 82 5.850 -1.124 -5.156 1.00 0.00 N ATOM 812 CA THR A 82 6.938 -2.012 -5.549 1.00 0.00 C ATOM 813 C THR A 82 7.108 -3.150 -4.549 1.00 0.00 C ATOM 814 O THR A 82 7.224 -4.314 -4.932 1.00 0.00 O ATOM 815 CB THR A 82 8.270 -1.248 -5.672 1.00 0.00 C ATOM 816 OG1 THR A 82 8.561 -0.570 -4.445 1.00 0.00 O ATOM 817 CG2 THR A 82 8.213 -0.242 -6.812 1.00 0.00 C ATOM 0 H THR A 82 6.008 -0.625 -4.281 1.00 0.00 H new ATOM 0 HA THR A 82 6.673 -2.425 -6.522 1.00 0.00 H new ATOM 0 HB THR A 82 9.059 -1.969 -5.884 1.00 0.00 H new ATOM 0 HG1 THR A 82 9.410 -0.088 -4.531 1.00 0.00 H new ATOM 0 HG21 THR A 82 9.164 0.285 -6.880 1.00 0.00 H new ATOM 0 HG22 THR A 82 8.020 -0.764 -7.749 1.00 0.00 H new ATOM 0 HG23 THR A 82 7.413 0.475 -6.625 1.00 0.00 H new ATOM 825 N PHE A 83 7.121 -2.806 -3.265 1.00 0.00 N ATOM 826 CA PHE A 83 7.277 -3.800 -2.210 1.00 0.00 C ATOM 827 C PHE A 83 6.375 -5.005 -2.459 1.00 0.00 C ATOM 828 O PHE A 83 5.204 -4.855 -2.806 1.00 0.00 O ATOM 829 CB PHE A 83 6.957 -3.182 -0.847 1.00 0.00 C ATOM 830 CG PHE A 83 6.672 -4.199 0.220 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.695 -4.959 0.764 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.380 -4.397 0.680 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.437 -5.896 1.746 1.00 0.00 C ATOM 834 CE2 PHE A 83 5.115 -5.332 1.663 1.00 0.00 C ATOM 835 CZ PHE A 83 6.144 -6.083 2.196 1.00 0.00 C ATOM 0 H PHE A 83 7.025 -1.847 -2.931 1.00 0.00 H new ATOM 0 HA PHE A 83 8.313 -4.138 -2.214 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.796 -2.562 -0.532 1.00 0.00 H new ATOM 0 HB3 PHE A 83 6.095 -2.523 -0.949 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.707 -4.817 0.416 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.571 -3.814 0.266 1.00 0.00 H new ATOM 0 HE1 PHE A 83 8.244 -6.481 2.161 1.00 0.00 H new ATOM 0 HE2 PHE A 83 4.104 -5.475 2.014 1.00 0.00 H new ATOM 0 HZ PHE A 83 5.939 -6.815 2.963 1.00 0.00 H new ATOM 845 N GLU A 84 6.931 -6.199 -2.281 1.00 0.00 N ATOM 846 CA GLU A 84 6.177 -7.430 -2.488 1.00 0.00 C ATOM 847 C GLU A 84 5.351 -7.777 -1.252 1.00 0.00 C ATOM 848 O GLU A 84 5.810 -7.620 -0.120 1.00 0.00 O ATOM 849 CB GLU A 84 7.124 -8.585 -2.822 1.00 0.00 C ATOM 850 CG GLU A 84 6.439 -9.940 -2.870 1.00 0.00 C ATOM 851 CD GLU A 84 7.424 -11.090 -2.947 1.00 0.00 C ATOM 852 OE1 GLU A 84 8.260 -11.092 -3.875 1.00 0.00 O ATOM 853 OE2 GLU A 84 7.359 -11.987 -2.081 1.00 0.00 O ATOM 0 H GLU A 84 7.900 -6.340 -1.994 1.00 0.00 H new ATOM 0 HA GLU A 84 5.498 -7.273 -3.326 1.00 0.00 H new ATOM 0 HB2 GLU A 84 7.594 -8.391 -3.786 1.00 0.00 H new ATOM 0 HB3 GLU A 84 7.921 -8.616 -2.079 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.816 -10.059 -1.984 1.00 0.00 H new ATOM 0 HG3 GLU A 84 5.775 -9.977 -3.734 1.00 0.00 H new ATOM 860 N CYS A 85 4.129 -8.248 -1.478 1.00 0.00 N ATOM 861 CA CYS A 85 3.237 -8.616 -0.385 1.00 0.00 C ATOM 862 C CYS A 85 3.776 -9.826 0.373 1.00 0.00 C ATOM 863 O CYS A 85 4.197 -10.822 -0.216 1.00 0.00 O ATOM 864 CB CYS A 85 1.837 -8.920 -0.922 1.00 0.00 C ATOM 865 SG CYS A 85 0.527 -8.864 0.344 1.00 0.00 S ATOM 0 H CYS A 85 3.734 -8.384 -2.409 1.00 0.00 H new ATOM 0 HA CYS A 85 3.180 -7.773 0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.598 -8.205 -1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.842 -9.909 -1.381 1.00 0.00 H new ATOM 870 N PRO A 86 3.764 -9.739 1.712 1.00 0.00 N ATOM 871 CA PRO A 86 4.247 -10.817 2.580 1.00 0.00 C ATOM 872 C PRO A 86 3.333 -12.037 2.553 1.00 0.00 C ATOM 873 O PRO A 86 3.789 -13.162 2.356 1.00 0.00 O ATOM 874 CB PRO A 86 4.247 -10.179 3.971 1.00 0.00 C ATOM 875 CG PRO A 86 3.225 -9.098 3.892 1.00 0.00 C ATOM 876 CD PRO A 86 3.277 -8.582 2.481 1.00 0.00 C ATOM 0 HA PRO A 86 5.223 -11.187 2.266 1.00 0.00 H new ATOM 0 HB2 PRO A 86 3.994 -10.908 4.741 1.00 0.00 H new ATOM 0 HB3 PRO A 86 5.229 -9.778 4.223 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.233 -9.481 4.131 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.441 -8.304 4.606 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.296 -8.255 2.136 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.948 -7.728 2.390 1.00 0.00 H new ATOM 884 N GLY A 87 2.038 -11.805 2.752 1.00 0.00 N ATOM 885 CA GLY A 87 1.080 -12.895 2.746 1.00 0.00 C ATOM 886 C GLY A 87 0.907 -13.507 1.370 1.00 0.00 C ATOM 887 O GLY A 87 1.136 -14.701 1.181 1.00 0.00 O ATOM 0 H GLY A 87 1.636 -10.882 2.917 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.406 -13.665 3.445 1.00 0.00 H new ATOM 0 HA3 GLY A 87 0.117 -12.530 3.102 1.00 0.00 H new ATOM 891 N ALA A 88 0.498 -12.687 0.407 1.00 0.00 N ATOM 892 CA ALA A 88 0.294 -13.155 -0.958 1.00 0.00 C ATOM 893 C ALA A 88 1.326 -14.211 -1.338 1.00 0.00 C ATOM 894 O ALA A 88 0.976 -15.309 -1.767 1.00 0.00 O ATOM 895 CB ALA A 88 0.350 -11.985 -1.930 1.00 0.00 C ATOM 0 H ALA A 88 0.302 -11.696 0.547 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.693 -13.614 -1.014 1.00 0.00 H new ATOM 0 HB1 ALA A 88 0.196 -12.348 -2.946 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -0.430 -11.266 -1.680 1.00 0.00 H new ATOM 0 HB3 ALA A 88 1.324 -11.501 -1.861 1.00 0.00 H new ATOM 901 N GLY A 89 2.601 -13.869 -1.177 1.00 0.00 N ATOM 902 CA GLY A 89 3.665 -14.799 -1.508 1.00 0.00 C ATOM 903 C GLY A 89 3.651 -16.034 -0.629 1.00 0.00 C ATOM 904 O GLY A 89 2.588 -16.504 -0.223 1.00 0.00 O ATOM 0 H GLY A 89 2.916 -12.965 -0.824 1.00 0.00 H new ATOM 0 HA2 GLY A 89 3.570 -15.099 -2.552 1.00 0.00 H new ATOM 0 HA3 GLY A 89 4.627 -14.296 -1.407 1.00 0.00 H new ATOM 908 N LYS A 90 4.833 -16.564 -0.336 1.00 0.00 N ATOM 909 CA LYS A 90 4.954 -17.752 0.500 1.00 0.00 C ATOM 910 C LYS A 90 4.091 -17.627 1.751 1.00 0.00 C ATOM 911 O LYS A 90 3.375 -18.558 2.119 1.00 0.00 O ATOM 912 CB LYS A 90 6.415 -17.976 0.896 1.00 0.00 C ATOM 913 CG LYS A 90 6.632 -19.216 1.746 1.00 0.00 C ATOM 914 CD LYS A 90 8.103 -19.588 1.826 1.00 0.00 C ATOM 915 CE LYS A 90 8.812 -18.820 2.932 1.00 0.00 C ATOM 916 NZ LYS A 90 8.740 -19.535 4.236 1.00 0.00 N ATOM 0 H LYS A 90 5.722 -16.189 -0.666 1.00 0.00 H new ATOM 0 HA LYS A 90 4.605 -18.608 -0.077 1.00 0.00 H new ATOM 0 HB2 LYS A 90 7.020 -18.055 -0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 90 6.772 -17.104 1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 90 6.245 -19.042 2.750 1.00 0.00 H new ATOM 0 HG3 LYS A 90 6.068 -20.049 1.327 1.00 0.00 H new ATOM 0 HD2 LYS A 90 8.200 -20.659 2.005 1.00 0.00 H new ATOM 0 HD3 LYS A 90 8.585 -19.380 0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 90 9.856 -18.669 2.658 1.00 0.00 H new ATOM 0 HE3 LYS A 90 8.363 -17.832 3.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 9.234 -18.980 4.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 7.744 -19.657 4.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 9.191 -20.468 4.146 1.00 0.00 H new ATOM 930 N GLY A 91 4.163 -16.470 2.402 1.00 0.00 N ATOM 931 CA GLY A 91 3.382 -16.244 3.604 1.00 0.00 C ATOM 932 C GLY A 91 3.765 -17.184 4.729 1.00 0.00 C ATOM 933 O GLY A 91 3.068 -18.157 5.019 1.00 0.00 O ATOM 0 H GLY A 91 4.749 -15.685 2.118 1.00 0.00 H new ATOM 0 HA2 GLY A 91 3.518 -15.214 3.933 1.00 0.00 H new ATOM 0 HA3 GLY A 91 2.324 -16.369 3.375 1.00 0.00 H new ATOM 937 N PRO A 92 4.900 -16.898 5.384 1.00 0.00 N ATOM 938 CA PRO A 92 5.402 -17.714 6.494 1.00 0.00 C ATOM 939 C PRO A 92 4.535 -17.590 7.742 1.00 0.00 C ATOM 940 O PRO A 92 3.643 -16.745 7.807 1.00 0.00 O ATOM 941 CB PRO A 92 6.798 -17.141 6.753 1.00 0.00 C ATOM 942 CG PRO A 92 6.728 -15.737 6.260 1.00 0.00 C ATOM 943 CD PRO A 92 5.781 -15.754 5.092 1.00 0.00 C ATOM 0 HA PRO A 92 5.401 -18.777 6.252 1.00 0.00 H new ATOM 0 HB2 PRO A 92 7.050 -17.176 7.813 1.00 0.00 H new ATOM 0 HB3 PRO A 92 7.563 -17.709 6.224 1.00 0.00 H new ATOM 0 HG2 PRO A 92 6.371 -15.066 7.042 1.00 0.00 H new ATOM 0 HG3 PRO A 92 7.713 -15.380 5.959 1.00 0.00 H new ATOM 0 HD2 PRO A 92 5.219 -14.823 5.017 1.00 0.00 H new ATOM 0 HD3 PRO A 92 6.310 -15.885 4.148 1.00 0.00 H new ATOM 951 N GLN A 93 4.805 -18.438 8.730 1.00 0.00 N ATOM 952 CA GLN A 93 4.048 -18.422 9.976 1.00 0.00 C ATOM 953 C GLN A 93 4.983 -18.346 11.179 1.00 0.00 C ATOM 954 O GLN A 93 4.721 -18.948 12.222 1.00 0.00 O ATOM 955 CB GLN A 93 3.167 -19.669 10.078 1.00 0.00 C ATOM 956 CG GLN A 93 3.955 -20.960 10.226 1.00 0.00 C ATOM 957 CD GLN A 93 4.372 -21.545 8.891 1.00 0.00 C ATOM 958 OE1 GLN A 93 3.708 -21.339 7.875 1.00 0.00 O ATOM 959 NE2 GLN A 93 5.478 -22.280 8.886 1.00 0.00 N ATOM 0 H GLN A 93 5.541 -19.143 8.692 1.00 0.00 H new ATOM 0 HA GLN A 93 3.413 -17.536 9.975 1.00 0.00 H new ATOM 0 HB2 GLN A 93 2.498 -19.562 10.931 1.00 0.00 H new ATOM 0 HB3 GLN A 93 2.541 -19.735 9.188 1.00 0.00 H new ATOM 0 HG2 GLN A 93 4.843 -20.772 10.829 1.00 0.00 H new ATOM 0 HG3 GLN A 93 3.352 -21.690 10.766 1.00 0.00 H new ATOM 0 HE21 GLN A 93 5.998 -22.425 9.752 1.00 0.00 H new ATOM 0 HE22 GLN A 93 5.808 -22.699 8.017 1.00 0.00 H new ATOM 968 N THR A 94 6.075 -17.603 11.028 1.00 0.00 N ATOM 969 CA THR A 94 7.049 -17.449 12.101 1.00 0.00 C ATOM 970 C THR A 94 7.269 -15.979 12.437 1.00 0.00 C ATOM 971 O THR A 94 8.402 -15.543 12.647 1.00 0.00 O ATOM 972 CB THR A 94 8.400 -18.087 11.728 1.00 0.00 C ATOM 973 OG1 THR A 94 8.196 -19.419 11.243 1.00 0.00 O ATOM 974 CG2 THR A 94 9.334 -18.117 12.929 1.00 0.00 C ATOM 0 H THR A 94 6.307 -17.098 10.172 1.00 0.00 H new ATOM 0 HA THR A 94 6.642 -17.961 12.973 1.00 0.00 H new ATOM 0 HB THR A 94 8.858 -17.482 10.946 1.00 0.00 H new ATOM 0 HG1 THR A 94 9.060 -19.817 11.006 1.00 0.00 H new ATOM 0 HG21 THR A 94 10.282 -18.572 12.641 1.00 0.00 H new ATOM 0 HG22 THR A 94 9.511 -17.100 13.278 1.00 0.00 H new ATOM 0 HG23 THR A 94 8.879 -18.701 13.729 1.00 0.00 H new ATOM 982 N ASP A 95 6.181 -15.218 12.487 1.00 0.00 N ATOM 983 CA ASP A 95 6.256 -13.796 12.800 1.00 0.00 C ATOM 984 C ASP A 95 4.989 -13.329 13.511 1.00 0.00 C ATOM 985 O ASP A 95 3.880 -13.516 13.011 1.00 0.00 O ATOM 986 CB ASP A 95 6.469 -12.982 11.523 1.00 0.00 C ATOM 987 CG ASP A 95 7.936 -12.824 11.175 1.00 0.00 C ATOM 988 OD1 ASP A 95 8.580 -11.903 11.720 1.00 0.00 O ATOM 989 OD2 ASP A 95 8.441 -13.623 10.358 1.00 0.00 O ATOM 0 H ASP A 95 5.237 -15.562 12.315 1.00 0.00 H new ATOM 0 HA ASP A 95 7.104 -13.639 13.467 1.00 0.00 H new ATOM 0 HB2 ASP A 95 5.953 -13.468 10.695 1.00 0.00 H new ATOM 0 HB3 ASP A 95 6.019 -11.997 11.644 1.00 0.00 H new ATOM 994 N ASP A 96 5.163 -12.721 14.679 1.00 0.00 N ATOM 995 CA ASP A 96 4.035 -12.226 15.459 1.00 0.00 C ATOM 996 C ASP A 96 4.079 -10.706 15.576 1.00 0.00 C ATOM 997 O ASP A 96 4.246 -10.147 16.661 1.00 0.00 O ATOM 998 CB ASP A 96 4.034 -12.858 16.852 1.00 0.00 C ATOM 999 CG ASP A 96 5.434 -13.046 17.403 1.00 0.00 C ATOM 1000 OD1 ASP A 96 6.276 -12.147 17.200 1.00 0.00 O ATOM 1001 OD2 ASP A 96 5.687 -14.092 18.036 1.00 0.00 O ATOM 0 H ASP A 96 6.075 -12.559 15.107 1.00 0.00 H new ATOM 0 HA ASP A 96 3.117 -12.505 14.941 1.00 0.00 H new ATOM 0 HB2 ASP A 96 3.460 -12.229 17.533 1.00 0.00 H new ATOM 0 HB3 ASP A 96 3.531 -13.824 16.809 1.00 0.00 H new ATOM 1006 N PRO A 97 3.928 -10.019 14.434 1.00 0.00 N ATOM 1007 CA PRO A 97 3.948 -8.554 14.383 1.00 0.00 C ATOM 1008 C PRO A 97 2.716 -7.934 15.033 1.00 0.00 C ATOM 1009 O PRO A 97 2.830 -7.061 15.893 1.00 0.00 O ATOM 1010 CB PRO A 97 3.970 -8.253 12.882 1.00 0.00 C ATOM 1011 CG PRO A 97 3.344 -9.446 12.247 1.00 0.00 C ATOM 1012 CD PRO A 97 3.725 -10.620 13.105 1.00 0.00 C ATOM 0 HA PRO A 97 4.795 -8.138 14.928 1.00 0.00 H new ATOM 0 HB2 PRO A 97 3.413 -7.344 12.652 1.00 0.00 H new ATOM 0 HB3 PRO A 97 4.988 -8.102 12.523 1.00 0.00 H new ATOM 0 HG2 PRO A 97 2.261 -9.337 12.194 1.00 0.00 H new ATOM 0 HG3 PRO A 97 3.701 -9.577 11.226 1.00 0.00 H new ATOM 0 HD2 PRO A 97 2.941 -11.377 13.122 1.00 0.00 H new ATOM 0 HD3 PRO A 97 4.630 -11.107 12.741 1.00 0.00 H new ATOM 1020 N ARG A 98 1.540 -8.392 14.617 1.00 0.00 N ATOM 1021 CA ARG A 98 0.287 -7.881 15.159 1.00 0.00 C ATOM 1022 C ARG A 98 -0.687 -9.021 15.445 1.00 0.00 C ATOM 1023 O ARG A 98 -0.395 -10.183 15.167 1.00 0.00 O ATOM 1024 CB ARG A 98 -0.348 -6.887 14.184 1.00 0.00 C ATOM 1025 CG ARG A 98 0.664 -6.146 13.325 1.00 0.00 C ATOM 1026 CD ARG A 98 0.620 -6.619 11.880 1.00 0.00 C ATOM 1027 NE ARG A 98 0.325 -8.046 11.780 1.00 0.00 N ATOM 1028 CZ ARG A 98 -0.172 -8.618 10.689 1.00 0.00 C ATOM 1029 NH1 ARG A 98 -0.427 -7.890 9.611 1.00 0.00 N ATOM 1030 NH2 ARG A 98 -0.414 -9.923 10.674 1.00 0.00 N ATOM 0 H ARG A 98 1.429 -9.116 13.907 1.00 0.00 H new ATOM 0 HA ARG A 98 0.508 -7.370 16.096 1.00 0.00 H new ATOM 0 HB2 ARG A 98 -1.042 -7.421 13.534 1.00 0.00 H new ATOM 0 HB3 ARG A 98 -0.934 -6.161 14.748 1.00 0.00 H new ATOM 0 HG2 ARG A 98 0.462 -5.076 13.365 1.00 0.00 H new ATOM 0 HG3 ARG A 98 1.665 -6.297 13.728 1.00 0.00 H new ATOM 0 HD2 ARG A 98 -0.137 -6.053 11.336 1.00 0.00 H new ATOM 0 HD3 ARG A 98 1.577 -6.412 11.402 1.00 0.00 H new ATOM 0 HE ARG A 98 0.511 -8.635 12.592 1.00 0.00 H new ATOM 0 HH11 ARG A 98 -0.242 -6.887 9.617 1.00 0.00 H new ATOM 0 HH12 ARG A 98 -0.809 -8.333 8.775 1.00 0.00 H new ATOM 0 HH21 ARG A 98 -0.218 -10.488 11.501 1.00 0.00 H new ATOM 0 HH22 ARG A 98 -0.796 -10.361 9.836 1.00 0.00 H new ATOM 1044 N ASN A 99 -1.843 -8.678 16.003 1.00 0.00 N ATOM 1045 CA ASN A 99 -2.859 -9.673 16.328 1.00 0.00 C ATOM 1046 C ASN A 99 -3.955 -9.699 15.267 1.00 0.00 C ATOM 1047 O ASN A 99 -4.782 -8.790 15.191 1.00 0.00 O ATOM 1048 CB ASN A 99 -3.469 -9.380 17.701 1.00 0.00 C ATOM 1049 CG ASN A 99 -4.134 -10.599 18.310 1.00 0.00 C ATOM 1050 OD1 ASN A 99 -3.726 -11.733 18.060 1.00 0.00 O ATOM 1051 ND2 ASN A 99 -5.165 -10.370 19.115 1.00 0.00 N ATOM 0 H ASN A 99 -2.100 -7.720 16.240 1.00 0.00 H new ATOM 0 HA ASN A 99 -2.379 -10.651 16.352 1.00 0.00 H new ATOM 0 HB2 ASN A 99 -2.689 -9.021 18.373 1.00 0.00 H new ATOM 0 HB3 ASN A 99 -4.202 -8.579 17.606 1.00 0.00 H new ATOM 0 HD21 ASN A 99 -5.652 -11.151 19.554 1.00 0.00 H new ATOM 0 HD22 ASN A 99 -5.469 -9.413 19.294 1.00 0.00 H new ATOM 1058 N LYS A 100 -3.955 -10.746 14.450 1.00 0.00 N ATOM 1059 CA LYS A 100 -4.950 -10.893 13.394 1.00 0.00 C ATOM 1060 C LYS A 100 -6.353 -10.626 13.927 1.00 0.00 C ATOM 1061 O LYS A 100 -6.552 -10.476 15.133 1.00 0.00 O ATOM 1062 CB LYS A 100 -4.880 -12.298 12.791 1.00 0.00 C ATOM 1063 CG LYS A 100 -5.262 -13.398 13.766 1.00 0.00 C ATOM 1064 CD LYS A 100 -5.529 -14.710 13.049 1.00 0.00 C ATOM 1065 CE LYS A 100 -4.238 -15.461 12.760 1.00 0.00 C ATOM 1066 NZ LYS A 100 -4.498 -16.849 12.287 1.00 0.00 N ATOM 0 H LYS A 100 -3.277 -11.506 14.499 1.00 0.00 H new ATOM 0 HA LYS A 100 -4.730 -10.160 12.618 1.00 0.00 H new ATOM 0 HB2 LYS A 100 -5.540 -12.346 11.925 1.00 0.00 H new ATOM 0 HB3 LYS A 100 -3.868 -12.479 12.430 1.00 0.00 H new ATOM 0 HG2 LYS A 100 -4.461 -13.536 14.493 1.00 0.00 H new ATOM 0 HG3 LYS A 100 -6.150 -13.099 14.323 1.00 0.00 H new ATOM 0 HD2 LYS A 100 -6.184 -15.332 13.659 1.00 0.00 H new ATOM 0 HD3 LYS A 100 -6.054 -14.514 12.114 1.00 0.00 H new ATOM 0 HE2 LYS A 100 -3.665 -14.922 12.006 1.00 0.00 H new ATOM 0 HE3 LYS A 100 -3.627 -15.493 13.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 100 -3.594 -17.328 12.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 100 -5.023 -17.372 13.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 100 -5.060 -16.818 11.412 1.00 0.00 H new ATOM 1080 N HIS A 101 -7.325 -10.570 13.022 1.00 0.00 N ATOM 1081 CA HIS A 101 -8.711 -10.323 13.402 1.00 0.00 C ATOM 1082 C HIS A 101 -9.663 -11.182 12.574 1.00 0.00 C ATOM 1083 O HIS A 101 -9.234 -11.938 11.703 1.00 0.00 O ATOM 1084 CB HIS A 101 -9.056 -8.844 13.226 1.00 0.00 C ATOM 1085 CG HIS A 101 -10.155 -8.373 14.127 1.00 0.00 C ATOM 1086 ND1 HIS A 101 -11.463 -8.131 13.876 1.00 0.00 N flip ATOM 1087 CD2 HIS A 101 -9.965 -8.094 15.464 1.00 0.00 C flip ATOM 1088 CE1 HIS A 101 -12.033 -7.715 15.054 1.00 0.00 C flip ATOM 1089 NE2 HIS A 101 -11.108 -7.702 15.997 1.00 0.00 N flip ATOM 0 H HIS A 101 -7.178 -10.692 12.020 1.00 0.00 H new ATOM 0 HA HIS A 101 -8.827 -10.592 14.452 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -8.164 -8.247 13.413 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -9.346 -8.668 12.190 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -9.028 -8.182 15.993 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -13.069 -7.443 15.188 1.00 0.00 H new ATOM 0 HE2 HIS A 101 -11.252 -7.435 16.971 1.00 0.00 H new ATOM 1097 N LYS A 102 -10.956 -11.059 12.853 1.00 0.00 N ATOM 1098 CA LYS A 102 -11.970 -11.823 12.134 1.00 0.00 C ATOM 1099 C LYS A 102 -12.791 -10.915 11.224 1.00 0.00 C ATOM 1100 O LYS A 102 -13.114 -9.784 11.587 1.00 0.00 O ATOM 1101 CB LYS A 102 -12.891 -12.542 13.122 1.00 0.00 C ATOM 1102 CG LYS A 102 -13.459 -13.845 12.585 1.00 0.00 C ATOM 1103 CD LYS A 102 -14.827 -14.142 13.176 1.00 0.00 C ATOM 1104 CE LYS A 102 -15.511 -15.290 12.450 1.00 0.00 C ATOM 1105 NZ LYS A 102 -15.161 -16.609 13.046 1.00 0.00 N ATOM 0 H LYS A 102 -11.327 -10.438 13.572 1.00 0.00 H new ATOM 0 HA LYS A 102 -11.462 -12.563 11.516 1.00 0.00 H new ATOM 0 HB2 LYS A 102 -12.338 -12.747 14.039 1.00 0.00 H new ATOM 0 HB3 LYS A 102 -13.714 -11.879 13.388 1.00 0.00 H new ATOM 0 HG2 LYS A 102 -13.535 -13.790 11.499 1.00 0.00 H new ATOM 0 HG3 LYS A 102 -12.777 -14.663 12.816 1.00 0.00 H new ATOM 0 HD2 LYS A 102 -14.722 -14.389 14.232 1.00 0.00 H new ATOM 0 HD3 LYS A 102 -15.451 -13.250 13.118 1.00 0.00 H new ATOM 0 HE2 LYS A 102 -16.591 -15.150 12.486 1.00 0.00 H new ATOM 0 HE3 LYS A 102 -15.223 -15.278 11.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 102 -15.647 -17.366 12.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 102 -14.133 -16.754 12.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 102 -15.459 -16.630 14.042 1.00 0.00 H new ATOM 1119 N PHE A 103 -13.128 -11.419 10.042 1.00 0.00 N ATOM 1120 CA PHE A 103 -13.913 -10.653 9.080 1.00 0.00 C ATOM 1121 C PHE A 103 -15.354 -11.152 9.034 1.00 0.00 C ATOM 1122 O PHE A 103 -15.606 -12.334 8.799 1.00 0.00 O ATOM 1123 CB PHE A 103 -13.285 -10.745 7.688 1.00 0.00 C ATOM 1124 CG PHE A 103 -14.168 -10.215 6.595 1.00 0.00 C ATOM 1125 CD1 PHE A 103 -14.404 -8.855 6.477 1.00 0.00 C ATOM 1126 CD2 PHE A 103 -14.762 -11.076 5.687 1.00 0.00 C ATOM 1127 CE1 PHE A 103 -15.217 -8.364 5.472 1.00 0.00 C ATOM 1128 CE2 PHE A 103 -15.575 -10.591 4.680 1.00 0.00 C ATOM 1129 CZ PHE A 103 -15.802 -9.233 4.572 1.00 0.00 C ATOM 0 H PHE A 103 -12.870 -12.354 9.727 1.00 0.00 H new ATOM 0 HA PHE A 103 -13.918 -9.611 9.400 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -12.345 -10.192 7.685 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -13.043 -11.786 7.476 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -13.948 -8.171 7.177 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -14.588 -12.139 5.767 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -15.394 -7.302 5.391 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -16.032 -11.273 3.978 1.00 0.00 H new ATOM 0 HZ PHE A 103 -16.436 -8.851 3.785 1.00 0.00 H new ATOM 1139 N ARG A 104 -16.296 -10.243 9.261 1.00 0.00 N ATOM 1140 CA ARG A 104 -17.712 -10.591 9.248 1.00 0.00 C ATOM 1141 C ARG A 104 -18.125 -11.139 7.885 1.00 0.00 C ATOM 1142 O ARG A 104 -17.644 -10.680 6.848 1.00 0.00 O ATOM 1143 CB ARG A 104 -18.563 -9.368 9.596 1.00 0.00 C ATOM 1144 CG ARG A 104 -19.900 -9.716 10.229 1.00 0.00 C ATOM 1145 CD ARG A 104 -19.772 -9.908 11.732 1.00 0.00 C ATOM 1146 NE ARG A 104 -21.074 -9.947 12.392 1.00 0.00 N ATOM 1147 CZ ARG A 104 -21.232 -9.890 13.710 1.00 0.00 C ATOM 1148 NH1 ARG A 104 -20.175 -9.791 14.504 1.00 0.00 N ATOM 1149 NH2 ARG A 104 -22.449 -9.931 14.235 1.00 0.00 N ATOM 0 H ARG A 104 -16.105 -9.260 9.456 1.00 0.00 H new ATOM 0 HA ARG A 104 -17.877 -11.365 9.997 1.00 0.00 H new ATOM 0 HB2 ARG A 104 -18.003 -8.729 10.279 1.00 0.00 H new ATOM 0 HB3 ARG A 104 -18.740 -8.789 8.690 1.00 0.00 H new ATOM 0 HG2 ARG A 104 -20.619 -8.923 10.022 1.00 0.00 H new ATOM 0 HG3 ARG A 104 -20.292 -10.627 9.777 1.00 0.00 H new ATOM 0 HD2 ARG A 104 -19.235 -10.835 11.935 1.00 0.00 H new ATOM 0 HD3 ARG A 104 -19.177 -9.097 12.152 1.00 0.00 H new ATOM 0 HE ARG A 104 -21.908 -10.022 11.809 1.00 0.00 H new ATOM 0 HH11 ARG A 104 -19.238 -9.758 14.103 1.00 0.00 H new ATOM 0 HH12 ARG A 104 -20.299 -9.747 15.515 1.00 0.00 H new ATOM 0 HH21 ARG A 104 -23.264 -10.006 13.627 1.00 0.00 H new ATOM 0 HH22 ARG A 104 -22.570 -9.887 15.247 1.00 0.00 H new ATOM 1163 N LEU A 105 -19.017 -12.123 7.894 1.00 0.00 N ATOM 1164 CA LEU A 105 -19.495 -12.735 6.659 1.00 0.00 C ATOM 1165 C LEU A 105 -20.203 -11.708 5.781 1.00 0.00 C ATOM 1166 O LEU A 105 -20.459 -10.582 6.208 1.00 0.00 O ATOM 1167 CB LEU A 105 -20.442 -13.894 6.973 1.00 0.00 C ATOM 1168 CG LEU A 105 -21.130 -14.543 5.772 1.00 0.00 C ATOM 1169 CD1 LEU A 105 -21.388 -16.018 6.038 1.00 0.00 C ATOM 1170 CD2 LEU A 105 -22.430 -13.822 5.448 1.00 0.00 C ATOM 0 H LEU A 105 -19.424 -12.515 8.743 1.00 0.00 H new ATOM 0 HA LEU A 105 -18.632 -13.118 6.115 1.00 0.00 H new ATOM 0 HB2 LEU A 105 -19.880 -14.663 7.503 1.00 0.00 H new ATOM 0 HB3 LEU A 105 -21.211 -13.533 7.656 1.00 0.00 H new ATOM 0 HG LEU A 105 -20.468 -14.461 4.910 1.00 0.00 H new ATOM 0 HD11 LEU A 105 -21.878 -16.464 5.172 1.00 0.00 H new ATOM 0 HD12 LEU A 105 -20.441 -16.526 6.220 1.00 0.00 H new ATOM 0 HD13 LEU A 105 -22.030 -16.123 6.913 1.00 0.00 H new ATOM 0 HD21 LEU A 105 -22.906 -14.298 4.590 1.00 0.00 H new ATOM 0 HD22 LEU A 105 -23.098 -13.872 6.308 1.00 0.00 H new ATOM 0 HD23 LEU A 105 -22.219 -12.779 5.213 1.00 0.00 H new TER 1182 LEU A 105 HETATM 1183 ZN ZN A 201 0.257 7.607 -2.326 1.00 0.00 ZN HETATM 1184 ZN ZN A 401 -0.252 -6.737 0.859 1.00 0.00 ZN