USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 355 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 38 HIS HE2 : A 38 HIS NE2 : A 64 ZNZN :(H bumps) USER MOD Set 1.1: A 18 SER OG : rot 17:sc= 0.869 USER MOD Set 1.2: A 57 MET CE :methyl 167:sc= -1.67 (180deg=-3.01!) USER MOD Set 1.3: A 58 HIS : no HD1:sc= -0.227 K(o=-1,f=-2.7) USER MOD Single : A 19 LYS NZ :NH3+ 155:sc= -0.0449 (180deg=-0.37) USER MOD Single : A 22 THR OG1 : rot -160:sc= -2.62! USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -14.1! C(o=-14!,f=-18!) USER MOD Single : A 32 THR OG1 : rot -45:sc= -7! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 HIS :FLIP no HD1:sc= -2.79! C(o=-3.4!,f=-2.8!) USER MOD Single : A 40 SER OG : rot 74:sc= -6.19! USER MOD Single : A 42 SER OG : rot 180:sc= 0.0327 USER MOD Single : A 46 HIS :FLIP no HE2:sc= -5.82! C(o=-8.3!,f=-5.8!) USER MOD Single : A 47 LYS NZ :NH3+ 137:sc= -0.327 (180deg=-2.84!) USER MOD Single : A 60 ASN : amide:sc= -0.0649 K(o=-0.065,f=-1.3) USER MOD Single : A 63 LYS NZ :NH3+ 178:sc= -0.115 (180deg=-0.126) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 16 94.389 -10.873 -4.353 1.00 0.00 N ATOM 2 CA ARG A 16 93.334 -10.376 -3.479 1.00 0.00 C ATOM 3 C ARG A 16 93.773 -10.468 -2.012 1.00 0.00 C ATOM 4 O ARG A 16 94.567 -9.649 -1.553 1.00 0.00 O ATOM 5 CB ARG A 16 92.036 -11.158 -3.717 1.00 0.00 C ATOM 6 CG ARG A 16 91.445 -10.941 -5.100 1.00 0.00 C ATOM 7 CD ARG A 16 90.058 -11.551 -5.217 1.00 0.00 C ATOM 8 NE ARG A 16 90.112 -12.974 -5.548 1.00 0.00 N ATOM 9 CZ ARG A 16 89.110 -13.643 -6.117 1.00 0.00 C ATOM 10 NH1 ARG A 16 87.973 -13.027 -6.414 1.00 0.00 N ATOM 11 NH2 ARG A 16 89.245 -14.935 -6.387 1.00 0.00 N ATOM 0 HA ARG A 16 93.145 -9.328 -3.711 1.00 0.00 H new ATOM 0 HB2 ARG A 16 92.230 -12.221 -3.576 1.00 0.00 H new ATOM 0 HB3 ARG A 16 91.302 -10.866 -2.966 1.00 0.00 H new ATOM 0 HG2 ARG A 16 91.392 -9.873 -5.310 1.00 0.00 H new ATOM 0 HG3 ARG A 16 92.102 -11.382 -5.850 1.00 0.00 H new ATOM 0 HD2 ARG A 16 89.523 -11.417 -4.277 1.00 0.00 H new ATOM 0 HD3 ARG A 16 89.493 -11.022 -5.984 1.00 0.00 H new ATOM 0 HE ARG A 16 90.968 -13.485 -5.330 1.00 0.00 H new ATOM 0 HH11 ARG A 16 87.861 -12.035 -6.207 1.00 0.00 H new ATOM 0 HH12 ARG A 16 87.210 -13.546 -6.850 1.00 0.00 H new ATOM 0 HH21 ARG A 16 90.115 -15.415 -6.159 1.00 0.00 H new ATOM 0 HH22 ARG A 16 88.478 -15.448 -6.823 1.00 0.00 H new ATOM 25 N GLU A 17 93.279 -11.474 -1.284 1.00 0.00 N ATOM 26 CA GLU A 17 93.652 -11.663 0.117 1.00 0.00 C ATOM 27 C GLU A 17 92.968 -10.646 1.028 1.00 0.00 C ATOM 28 O GLU A 17 92.130 -11.005 1.855 1.00 0.00 O ATOM 29 CB GLU A 17 95.172 -11.562 0.273 1.00 0.00 C ATOM 30 CG GLU A 17 95.780 -12.681 1.100 1.00 0.00 C ATOM 31 CD GLU A 17 97.038 -12.244 1.823 1.00 0.00 C ATOM 32 OE1 GLU A 17 96.961 -11.285 2.618 1.00 0.00 O ATOM 33 OE2 GLU A 17 98.100 -12.858 1.592 1.00 0.00 O ATOM 0 H GLU A 17 92.622 -12.167 -1.642 1.00 0.00 H new ATOM 0 HA GLU A 17 93.318 -12.656 0.417 1.00 0.00 H new ATOM 0 HB2 GLU A 17 95.630 -11.564 -0.716 1.00 0.00 H new ATOM 0 HB3 GLU A 17 95.417 -10.606 0.736 1.00 0.00 H new ATOM 0 HG2 GLU A 17 95.048 -13.030 1.828 1.00 0.00 H new ATOM 0 HG3 GLU A 17 96.012 -13.525 0.450 1.00 0.00 H new ATOM 40 N SER A 18 93.338 -9.379 0.877 1.00 0.00 N ATOM 41 CA SER A 18 92.768 -8.313 1.696 1.00 0.00 C ATOM 42 C SER A 18 92.288 -7.155 0.826 1.00 0.00 C ATOM 43 O SER A 18 93.033 -6.211 0.566 1.00 0.00 O ATOM 44 CB SER A 18 93.804 -7.807 2.702 1.00 0.00 C ATOM 45 OG SER A 18 94.856 -7.122 2.046 1.00 0.00 O ATOM 0 H SER A 18 94.029 -9.064 0.196 1.00 0.00 H new ATOM 0 HA SER A 18 91.913 -8.721 2.234 1.00 0.00 H new ATOM 0 HB2 SER A 18 93.324 -7.142 3.420 1.00 0.00 H new ATOM 0 HB3 SER A 18 94.209 -8.647 3.267 1.00 0.00 H new ATOM 0 HG SER A 18 94.575 -6.885 1.138 1.00 0.00 H new ATOM 51 N LYS A 19 91.041 -7.237 0.373 1.00 0.00 N ATOM 52 CA LYS A 19 90.464 -6.214 -0.461 1.00 0.00 C ATOM 53 C LYS A 19 90.110 -4.976 0.349 1.00 0.00 C ATOM 54 O LYS A 19 90.277 -4.933 1.568 1.00 0.00 O ATOM 55 CB LYS A 19 89.217 -6.746 -1.170 1.00 0.00 C ATOM 56 CG LYS A 19 89.298 -8.222 -1.557 1.00 0.00 C ATOM 57 CD LYS A 19 89.244 -8.423 -3.065 1.00 0.00 C ATOM 58 CE LYS A 19 88.091 -9.326 -3.471 1.00 0.00 C ATOM 59 NZ LYS A 19 86.773 -8.769 -3.054 1.00 0.00 N ATOM 0 H LYS A 19 90.413 -8.014 0.578 1.00 0.00 H new ATOM 0 HA LYS A 19 91.208 -5.933 -1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 19 88.353 -6.599 -0.521 1.00 0.00 H new ATOM 0 HB3 LYS A 19 89.044 -6.155 -2.069 1.00 0.00 H new ATOM 0 HG2 LYS A 19 90.223 -8.648 -1.168 1.00 0.00 H new ATOM 0 HG3 LYS A 19 88.476 -8.764 -1.090 1.00 0.00 H new ATOM 0 HD2 LYS A 19 89.140 -7.456 -3.557 1.00 0.00 H new ATOM 0 HD3 LYS A 19 90.184 -8.856 -3.408 1.00 0.00 H new ATOM 0 HE2 LYS A 19 88.101 -9.463 -4.552 1.00 0.00 H new ATOM 0 HE3 LYS A 19 88.227 -10.311 -3.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 86.026 -9.142 -3.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 86.575 -9.044 -2.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 86.796 -7.732 -3.125 1.00 0.00 H new ATOM 73 N CYS A 20 89.645 -3.970 -0.365 1.00 0.00 N ATOM 74 CA CYS A 20 89.278 -2.683 0.211 1.00 0.00 C ATOM 75 C CYS A 20 87.767 -2.386 0.143 1.00 0.00 C ATOM 76 O CYS A 20 87.203 -1.844 1.091 1.00 0.00 O ATOM 77 CB CYS A 20 90.043 -1.592 -0.527 1.00 0.00 C ATOM 78 SG CYS A 20 89.962 0.043 0.264 1.00 0.00 S ATOM 0 H CYS A 20 89.508 -4.020 -1.375 1.00 0.00 H new ATOM 0 HA CYS A 20 89.537 -2.712 1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.088 -1.891 -0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 20 89.651 -1.512 -1.541 1.00 0.00 H new ATOM 83 N PRO A 21 87.092 -2.687 -0.984 1.00 0.00 N ATOM 84 CA PRO A 21 85.663 -2.404 -1.139 1.00 0.00 C ATOM 85 C PRO A 21 84.822 -2.819 0.058 1.00 0.00 C ATOM 86 O PRO A 21 84.353 -3.955 0.139 1.00 0.00 O ATOM 87 CB PRO A 21 85.277 -3.219 -2.368 1.00 0.00 C ATOM 88 CG PRO A 21 86.513 -3.242 -3.187 1.00 0.00 C ATOM 89 CD PRO A 21 87.654 -3.289 -2.205 1.00 0.00 C ATOM 0 HA PRO A 21 85.482 -1.333 -1.232 1.00 0.00 H new ATOM 0 HB2 PRO A 21 84.960 -4.226 -2.096 1.00 0.00 H new ATOM 0 HB3 PRO A 21 84.449 -2.759 -2.908 1.00 0.00 H new ATOM 0 HG2 PRO A 21 86.529 -4.109 -3.847 1.00 0.00 H new ATOM 0 HG3 PRO A 21 86.579 -2.358 -3.821 1.00 0.00 H new ATOM 0 HD2 PRO A 21 87.989 -4.311 -2.029 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.516 -2.729 -2.567 1.00 0.00 H new ATOM 97 N THR A 22 84.616 -1.881 0.973 1.00 0.00 N ATOM 98 CA THR A 22 83.805 -2.131 2.158 1.00 0.00 C ATOM 99 C THR A 22 82.680 -1.102 2.231 1.00 0.00 C ATOM 100 O THR A 22 82.659 -0.150 1.449 1.00 0.00 O ATOM 101 CB THR A 22 84.669 -2.091 3.426 1.00 0.00 C ATOM 102 OG1 THR A 22 84.308 -3.139 4.309 1.00 0.00 O ATOM 103 CG2 THR A 22 84.575 -0.785 4.199 1.00 0.00 C ATOM 0 H THR A 22 85.000 -0.938 0.917 1.00 0.00 H new ATOM 0 HA THR A 22 83.368 -3.127 2.088 1.00 0.00 H new ATOM 0 HB THR A 22 85.694 -2.200 3.070 1.00 0.00 H new ATOM 0 HG1 THR A 22 84.620 -2.927 5.214 1.00 0.00 H new ATOM 0 HG21 THR A 22 85.214 -0.837 5.080 1.00 0.00 H new ATOM 0 HG22 THR A 22 84.900 0.038 3.563 1.00 0.00 H new ATOM 0 HG23 THR A 22 83.543 -0.619 4.508 1.00 0.00 H new ATOM 111 N PRO A 23 81.727 -1.271 3.162 1.00 0.00 N ATOM 112 CA PRO A 23 80.608 -0.339 3.313 1.00 0.00 C ATOM 113 C PRO A 23 81.061 1.118 3.278 1.00 0.00 C ATOM 114 O PRO A 23 81.377 1.706 4.312 1.00 0.00 O ATOM 115 CB PRO A 23 80.048 -0.698 4.688 1.00 0.00 C ATOM 116 CG PRO A 23 80.342 -2.149 4.837 1.00 0.00 C ATOM 117 CD PRO A 23 81.655 -2.380 4.134 1.00 0.00 C ATOM 0 HA PRO A 23 79.882 -0.426 2.504 1.00 0.00 H new ATOM 0 HB2 PRO A 23 80.522 -0.113 5.476 1.00 0.00 H new ATOM 0 HB3 PRO A 23 78.977 -0.501 4.745 1.00 0.00 H new ATOM 0 HG2 PRO A 23 80.408 -2.428 5.889 1.00 0.00 H new ATOM 0 HG3 PRO A 23 79.551 -2.755 4.395 1.00 0.00 H new ATOM 0 HD2 PRO A 23 82.493 -2.357 4.831 1.00 0.00 H new ATOM 0 HD3 PRO A 23 81.679 -3.350 3.638 1.00 0.00 H new ATOM 125 N GLY A 24 81.091 1.694 2.081 1.00 0.00 N ATOM 126 CA GLY A 24 81.507 3.074 1.937 1.00 0.00 C ATOM 127 C GLY A 24 82.479 3.281 0.786 1.00 0.00 C ATOM 128 O GLY A 24 82.178 4.016 -0.156 1.00 0.00 O ATOM 0 H GLY A 24 80.835 1.229 1.210 1.00 0.00 H new ATOM 0 HA2 GLY A 24 80.628 3.699 1.781 1.00 0.00 H new ATOM 0 HA3 GLY A 24 81.973 3.406 2.864 1.00 0.00 H new ATOM 132 N CYS A 25 83.643 2.624 0.846 1.00 0.00 N ATOM 133 CA CYS A 25 84.645 2.746 -0.220 1.00 0.00 C ATOM 134 C CYS A 25 83.977 2.542 -1.587 1.00 0.00 C ATOM 135 O CYS A 25 82.961 1.854 -1.691 1.00 0.00 O ATOM 136 CB CYS A 25 85.791 1.733 -0.016 1.00 0.00 C ATOM 137 SG CYS A 25 86.761 1.427 -1.542 1.00 0.00 S ATOM 0 H CYS A 25 83.913 2.008 1.613 1.00 0.00 H new ATOM 0 HA CYS A 25 85.075 3.747 -0.183 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.458 2.100 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 25 85.375 0.790 0.338 1.00 0.00 H new ATOM 142 N ASP A 26 84.537 3.160 -2.627 1.00 0.00 N ATOM 143 CA ASP A 26 83.977 3.057 -3.971 1.00 0.00 C ATOM 144 C ASP A 26 84.788 2.109 -4.847 1.00 0.00 C ATOM 145 O ASP A 26 84.227 1.277 -5.557 1.00 0.00 O ATOM 146 CB ASP A 26 83.930 4.438 -4.624 1.00 0.00 C ATOM 147 CG ASP A 26 83.071 4.460 -5.874 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.835 4.572 -5.743 1.00 0.00 O ATOM 149 OD2 ASP A 26 83.635 4.368 -6.984 1.00 0.00 O ATOM 0 H ASP A 26 85.376 3.736 -2.563 1.00 0.00 H new ATOM 0 HA ASP A 26 82.968 2.655 -3.878 1.00 0.00 H new ATOM 0 HB2 ASP A 26 83.542 5.162 -3.908 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.943 4.751 -4.877 1.00 0.00 H new ATOM 154 N GLY A 27 86.106 2.251 -4.805 1.00 0.00 N ATOM 155 CA GLY A 27 86.960 1.406 -5.622 1.00 0.00 C ATOM 156 C GLY A 27 87.111 1.951 -7.023 1.00 0.00 C ATOM 157 O GLY A 27 86.957 1.229 -8.009 1.00 0.00 O ATOM 0 H GLY A 27 86.598 2.931 -4.225 1.00 0.00 H new ATOM 0 HA2 GLY A 27 87.942 1.323 -5.156 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.542 0.400 -5.666 1.00 0.00 H new ATOM 161 N THR A 28 87.399 3.235 -7.094 1.00 0.00 N ATOM 162 CA THR A 28 87.572 3.925 -8.353 1.00 0.00 C ATOM 163 C THR A 28 88.423 5.184 -8.174 1.00 0.00 C ATOM 164 O THR A 28 88.057 6.088 -7.423 1.00 0.00 O ATOM 165 CB THR A 28 86.194 4.258 -8.931 1.00 0.00 C ATOM 166 OG1 THR A 28 85.983 3.578 -10.156 1.00 0.00 O ATOM 167 CG2 THR A 28 85.958 5.735 -9.179 1.00 0.00 C ATOM 0 H THR A 28 87.520 3.831 -6.275 1.00 0.00 H new ATOM 0 HA THR A 28 88.103 3.279 -9.052 1.00 0.00 H new ATOM 0 HB THR A 28 85.492 3.932 -8.164 1.00 0.00 H new ATOM 0 HG1 THR A 28 85.096 3.804 -10.507 1.00 0.00 H new ATOM 0 HG21 THR A 28 84.958 5.880 -9.588 1.00 0.00 H new ATOM 0 HG22 THR A 28 86.048 6.281 -8.240 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.698 6.108 -9.888 1.00 0.00 H new ATOM 175 N GLY A 29 89.554 5.232 -8.876 1.00 0.00 N ATOM 176 CA GLY A 29 90.446 6.380 -8.792 1.00 0.00 C ATOM 177 C GLY A 29 91.591 6.161 -7.816 1.00 0.00 C ATOM 178 O GLY A 29 92.170 7.116 -7.317 1.00 0.00 O ATOM 0 H GLY A 29 89.870 4.493 -9.504 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.852 6.593 -9.781 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.876 7.257 -8.486 1.00 0.00 H new ATOM 182 N HIS A 30 91.932 4.894 -7.588 1.00 0.00 N ATOM 183 CA HIS A 30 93.029 4.485 -6.697 1.00 0.00 C ATOM 184 C HIS A 30 93.410 5.548 -5.659 1.00 0.00 C ATOM 185 O HIS A 30 92.696 6.515 -5.435 1.00 0.00 O ATOM 186 CB HIS A 30 94.230 4.155 -7.567 1.00 0.00 C ATOM 187 CG HIS A 30 95.092 3.016 -7.103 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.364 3.231 -6.632 1.00 0.00 N ATOM 189 CD2 HIS A 30 94.853 1.682 -7.140 1.00 0.00 C ATOM 190 CE1 HIS A 30 96.872 2.032 -6.405 1.00 0.00 C ATOM 191 NE2 HIS A 30 95.993 1.064 -6.695 1.00 0.00 N ATOM 0 H HIS A 30 91.450 4.107 -8.021 1.00 0.00 H new ATOM 0 HA HIS A 30 92.693 3.622 -6.123 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.873 3.927 -8.572 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.852 5.046 -7.644 1.00 0.00 H new ATOM 0 HD2 HIS A 30 93.941 1.199 -7.458 1.00 0.00 H new ATOM 0 HE1 HIS A 30 97.870 1.855 -6.033 1.00 0.00 H new ATOM 0 HE2 HIS A 30 96.143 0.059 -6.602 1.00 0.00 H new ATOM 199 N VAL A 31 94.549 5.337 -5.028 1.00 0.00 N ATOM 200 CA VAL A 31 95.067 6.263 -4.003 1.00 0.00 C ATOM 201 C VAL A 31 95.312 7.678 -4.541 1.00 0.00 C ATOM 202 O VAL A 31 95.115 8.651 -3.817 1.00 0.00 O ATOM 203 CB VAL A 31 96.374 5.735 -3.373 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.454 5.557 -4.425 1.00 0.00 C ATOM 205 CG2 VAL A 31 96.853 6.653 -2.255 1.00 0.00 C ATOM 0 H VAL A 31 95.148 4.529 -5.200 1.00 0.00 H new ATOM 0 HA VAL A 31 94.287 6.319 -3.244 1.00 0.00 H new ATOM 0 HB VAL A 31 96.162 4.758 -2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.363 5.184 -3.953 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.116 4.843 -5.176 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.659 6.516 -4.902 1.00 0.00 H new ATOM 0 HG21 VAL A 31 97.775 6.257 -1.829 1.00 0.00 H new ATOM 0 HG22 VAL A 31 97.037 7.650 -2.656 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.090 6.710 -1.479 1.00 0.00 H new ATOM 215 N THR A 32 95.753 7.804 -5.790 1.00 0.00 N ATOM 216 CA THR A 32 96.028 9.113 -6.360 1.00 0.00 C ATOM 217 C THR A 32 95.162 9.389 -7.583 1.00 0.00 C ATOM 218 O THR A 32 95.356 10.392 -8.264 1.00 0.00 O ATOM 219 CB THR A 32 97.500 9.193 -6.766 1.00 0.00 C ATOM 220 OG1 THR A 32 97.708 8.516 -7.989 1.00 0.00 O ATOM 221 CG2 THR A 32 98.448 8.587 -5.754 1.00 0.00 C ATOM 0 H THR A 32 95.925 7.020 -6.420 1.00 0.00 H new ATOM 0 HA THR A 32 95.798 9.861 -5.601 1.00 0.00 H new ATOM 0 HB THR A 32 97.716 10.258 -6.845 1.00 0.00 H new ATOM 0 HG1 THR A 32 97.243 7.654 -7.969 1.00 0.00 H new ATOM 0 HG21 THR A 32 99.473 8.682 -6.113 1.00 0.00 H new ATOM 0 HG22 THR A 32 98.347 9.109 -4.803 1.00 0.00 H new ATOM 0 HG23 THR A 32 98.208 7.533 -5.617 1.00 0.00 H new ATOM 229 N GLY A 33 94.221 8.500 -7.878 1.00 0.00 N ATOM 230 CA GLY A 33 93.393 8.692 -9.043 1.00 0.00 C ATOM 231 C GLY A 33 94.213 8.583 -10.305 1.00 0.00 C ATOM 232 O GLY A 33 93.766 8.958 -11.388 1.00 0.00 O ATOM 0 H GLY A 33 94.021 7.660 -7.335 1.00 0.00 H new ATOM 0 HA2 GLY A 33 92.597 7.948 -9.056 1.00 0.00 H new ATOM 0 HA3 GLY A 33 92.915 9.670 -8.998 1.00 0.00 H new ATOM 236 N LEU A 34 95.419 8.047 -10.154 1.00 0.00 N ATOM 237 CA LEU A 34 96.320 7.874 -11.277 1.00 0.00 C ATOM 238 C LEU A 34 96.393 6.419 -11.673 1.00 0.00 C ATOM 239 O LEU A 34 97.148 6.045 -12.573 1.00 0.00 O ATOM 240 CB LEU A 34 97.706 8.393 -10.934 1.00 0.00 C ATOM 241 CG LEU A 34 97.678 9.788 -10.352 1.00 0.00 C ATOM 242 CD1 LEU A 34 98.970 10.108 -9.614 1.00 0.00 C ATOM 243 CD2 LEU A 34 97.404 10.818 -11.440 1.00 0.00 C ATOM 0 H LEU A 34 95.792 7.725 -9.261 1.00 0.00 H new ATOM 0 HA LEU A 34 95.933 8.448 -12.119 1.00 0.00 H new ATOM 0 HB2 LEU A 34 98.177 7.716 -10.222 1.00 0.00 H new ATOM 0 HB3 LEU A 34 98.323 8.391 -11.832 1.00 0.00 H new ATOM 0 HG LEU A 34 96.866 9.831 -9.626 1.00 0.00 H new ATOM 0 HD11 LEU A 34 98.917 11.118 -9.208 1.00 0.00 H new ATOM 0 HD12 LEU A 34 99.110 9.397 -8.800 1.00 0.00 H new ATOM 0 HD13 LEU A 34 99.810 10.039 -10.305 1.00 0.00 H new ATOM 0 HD21 LEU A 34 97.388 11.816 -11.001 1.00 0.00 H new ATOM 0 HD22 LEU A 34 98.188 10.767 -12.195 1.00 0.00 H new ATOM 0 HD23 LEU A 34 96.440 10.610 -11.903 1.00 0.00 H new ATOM 255 N TYR A 35 95.593 5.590 -11.005 1.00 0.00 N ATOM 256 CA TYR A 35 95.580 4.176 -11.318 1.00 0.00 C ATOM 257 C TYR A 35 94.206 3.798 -11.844 1.00 0.00 C ATOM 258 O TYR A 35 93.231 4.522 -11.624 1.00 0.00 O ATOM 259 CB TYR A 35 95.932 3.322 -10.096 1.00 0.00 C ATOM 260 CG TYR A 35 97.201 3.731 -9.374 1.00 0.00 C ATOM 261 CD1 TYR A 35 97.380 5.032 -8.944 1.00 0.00 C ATOM 262 CD2 TYR A 35 98.214 2.815 -9.119 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.528 5.419 -8.286 1.00 0.00 C ATOM 264 CE2 TYR A 35 99.368 3.192 -8.463 1.00 0.00 C ATOM 265 CZ TYR A 35 99.521 4.495 -8.049 1.00 0.00 C ATOM 266 OH TYR A 35 100.669 4.876 -7.393 1.00 0.00 O ATOM 0 H TYR A 35 94.959 5.873 -10.258 1.00 0.00 H new ATOM 0 HA TYR A 35 96.337 3.983 -12.078 1.00 0.00 H new ATOM 0 HB2 TYR A 35 95.101 3.363 -9.391 1.00 0.00 H new ATOM 0 HB3 TYR A 35 96.030 2.284 -10.413 1.00 0.00 H new ATOM 0 HD1 TYR A 35 96.604 5.761 -9.127 1.00 0.00 H new ATOM 0 HD2 TYR A 35 98.096 1.790 -9.440 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.648 6.441 -7.958 1.00 0.00 H new ATOM 0 HE2 TYR A 35 100.147 2.468 -8.276 1.00 0.00 H new ATOM 0 HH TYR A 35 101.267 4.105 -7.306 1.00 0.00 H new ATOM 276 N PRO A 36 94.084 2.668 -12.539 1.00 0.00 N ATOM 277 CA PRO A 36 92.800 2.229 -13.059 1.00 0.00 C ATOM 278 C PRO A 36 91.896 1.744 -11.933 1.00 0.00 C ATOM 279 O PRO A 36 91.317 0.660 -12.017 1.00 0.00 O ATOM 280 CB PRO A 36 93.154 1.075 -14.013 1.00 0.00 C ATOM 281 CG PRO A 36 94.647 1.069 -14.114 1.00 0.00 C ATOM 282 CD PRO A 36 95.159 1.726 -12.863 1.00 0.00 C ATOM 0 HA PRO A 36 92.256 3.031 -13.558 1.00 0.00 H new ATOM 0 HB2 PRO A 36 92.785 0.124 -13.629 1.00 0.00 H new ATOM 0 HB3 PRO A 36 92.697 1.223 -14.991 1.00 0.00 H new ATOM 0 HG2 PRO A 36 95.026 0.051 -14.201 1.00 0.00 H new ATOM 0 HG3 PRO A 36 94.979 1.610 -15.000 1.00 0.00 H new ATOM 0 HD2 PRO A 36 95.321 1.004 -12.063 1.00 0.00 H new ATOM 0 HD3 PRO A 36 96.108 2.235 -13.031 1.00 0.00 H new ATOM 290 N HIS A 37 91.805 2.539 -10.855 1.00 0.00 N ATOM 291 CA HIS A 37 91.004 2.177 -9.698 1.00 0.00 C ATOM 292 C HIS A 37 91.760 1.168 -8.879 1.00 0.00 C ATOM 293 O HIS A 37 92.800 0.663 -9.294 1.00 0.00 O ATOM 294 CB HIS A 37 89.644 1.585 -10.083 1.00 0.00 C ATOM 295 CG HIS A 37 89.103 2.064 -11.396 1.00 0.00 C ATOM 296 ND1 HIS A 37 89.183 3.289 -11.968 1.00 0.00 N flip ATOM 297 CD2 HIS A 37 88.406 1.225 -12.229 1.00 0.00 C flip ATOM 298 CE1 HIS A 37 88.531 3.208 -13.172 1.00 0.00 C flip ATOM 299 NE2 HIS A 37 88.080 1.949 -13.283 1.00 0.00 N flip ATOM 0 H HIS A 37 92.281 3.437 -10.771 1.00 0.00 H new ATOM 0 HA HIS A 37 90.816 3.089 -9.131 1.00 0.00 H new ATOM 0 HB2 HIS A 37 89.732 0.499 -10.116 1.00 0.00 H new ATOM 0 HB3 HIS A 37 88.924 1.823 -9.300 1.00 0.00 H new ATOM 0 HD2 HIS A 37 88.172 0.185 -12.057 1.00 0.00 H new ATOM 0 HE1 HIS A 37 88.405 4.004 -13.891 1.00 0.00 H new ATOM 0 HE2 HIS A 37 87.552 1.596 -14.081 1.00 0.00 H new ATOM 307 N HIS A 38 91.202 0.846 -7.741 1.00 0.00 N ATOM 308 CA HIS A 38 91.789 -0.154 -6.863 1.00 0.00 C ATOM 309 C HIS A 38 90.757 -1.231 -6.599 1.00 0.00 C ATOM 310 O HIS A 38 91.060 -2.422 -6.640 1.00 0.00 O ATOM 311 CB HIS A 38 92.302 0.462 -5.551 1.00 0.00 C ATOM 312 CG HIS A 38 91.234 1.027 -4.681 1.00 0.00 C ATOM 313 ND1 HIS A 38 90.579 2.205 -4.951 1.00 0.00 N ATOM 314 CD2 HIS A 38 90.688 0.530 -3.545 1.00 0.00 C ATOM 315 CE1 HIS A 38 89.643 2.377 -3.994 1.00 0.00 C ATOM 316 NE2 HIS A 38 89.669 1.384 -3.111 1.00 0.00 N ATOM 0 H HIS A 38 90.337 1.260 -7.392 1.00 0.00 H new ATOM 0 HA HIS A 38 92.659 -0.591 -7.354 1.00 0.00 H new ATOM 0 HB2 HIS A 38 92.844 -0.301 -4.992 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.016 1.250 -5.788 1.00 0.00 H new ATOM 0 HD1 HIS A 38 90.766 2.834 -5.732 1.00 0.00 H new ATOM 0 HD2 HIS A 38 90.992 -0.382 -3.052 1.00 0.00 H new ATOM 0 HE1 HIS A 38 88.961 3.213 -3.951 1.00 0.00 H new ATOM 324 N ARG A 39 89.521 -0.799 -6.350 1.00 0.00 N ATOM 325 CA ARG A 39 88.412 -1.712 -6.096 1.00 0.00 C ATOM 326 C ARG A 39 88.833 -2.889 -5.225 1.00 0.00 C ATOM 327 O ARG A 39 88.193 -3.936 -5.262 1.00 0.00 O ATOM 328 CB ARG A 39 87.840 -2.224 -7.419 1.00 0.00 C ATOM 329 CG ARG A 39 88.782 -3.147 -8.178 1.00 0.00 C ATOM 330 CD ARG A 39 88.025 -4.239 -8.915 1.00 0.00 C ATOM 331 NE ARG A 39 87.906 -3.957 -10.343 1.00 0.00 N ATOM 332 CZ ARG A 39 86.864 -3.339 -10.899 1.00 0.00 C ATOM 333 NH1 ARG A 39 85.849 -2.923 -10.152 1.00 0.00 N ATOM 334 NH2 ARG A 39 86.842 -3.132 -12.208 1.00 0.00 N ATOM 0 H ARG A 39 89.263 0.187 -6.319 1.00 0.00 H new ATOM 0 HA ARG A 39 87.646 -1.156 -5.556 1.00 0.00 H new ATOM 0 HB2 ARG A 39 86.908 -2.754 -7.221 1.00 0.00 H new ATOM 0 HB3 ARG A 39 87.593 -1.371 -8.052 1.00 0.00 H new ATOM 0 HG2 ARG A 39 89.366 -2.565 -8.890 1.00 0.00 H new ATOM 0 HG3 ARG A 39 89.488 -3.600 -7.481 1.00 0.00 H new ATOM 0 HD2 ARG A 39 88.536 -5.191 -8.775 1.00 0.00 H new ATOM 0 HD3 ARG A 39 87.030 -4.345 -8.483 1.00 0.00 H new ATOM 0 HE ARG A 39 88.668 -4.252 -10.953 1.00 0.00 H new ATOM 0 HH11 ARG A 39 85.862 -3.075 -9.144 1.00 0.00 H new ATOM 0 HH12 ARG A 39 85.056 -2.451 -10.586 1.00 0.00 H new ATOM 0 HH21 ARG A 39 87.621 -3.445 -12.787 1.00 0.00 H new ATOM 0 HH22 ARG A 39 86.046 -2.659 -12.636 1.00 0.00 H new ATOM 348 N SER A 40 89.901 -2.697 -4.438 1.00 0.00 N ATOM 349 CA SER A 40 90.422 -3.731 -3.535 1.00 0.00 C ATOM 350 C SER A 40 91.937 -3.674 -3.413 1.00 0.00 C ATOM 351 O SER A 40 92.570 -4.703 -3.183 1.00 0.00 O ATOM 352 CB SER A 40 90.010 -5.144 -3.970 1.00 0.00 C ATOM 353 OG SER A 40 88.616 -5.347 -3.810 1.00 0.00 O ATOM 0 H SER A 40 90.426 -1.823 -4.410 1.00 0.00 H new ATOM 0 HA SER A 40 89.979 -3.518 -2.562 1.00 0.00 H new ATOM 0 HB2 SER A 40 90.285 -5.300 -5.013 1.00 0.00 H new ATOM 0 HB3 SER A 40 90.557 -5.882 -3.382 1.00 0.00 H new ATOM 0 HG SER A 40 88.132 -4.857 -4.507 1.00 0.00 H new ATOM 359 N LEU A 41 92.536 -2.488 -3.546 1.00 0.00 N ATOM 360 CA LEU A 41 93.983 -2.390 -3.426 1.00 0.00 C ATOM 361 C LEU A 41 94.402 -1.344 -2.410 1.00 0.00 C ATOM 362 O LEU A 41 93.568 -0.690 -1.783 1.00 0.00 O ATOM 363 CB LEU A 41 94.629 -2.086 -4.777 1.00 0.00 C ATOM 364 CG LEU A 41 94.039 -2.849 -5.962 1.00 0.00 C ATOM 365 CD1 LEU A 41 94.802 -2.528 -7.234 1.00 0.00 C ATOM 366 CD2 LEU A 41 94.048 -4.347 -5.693 1.00 0.00 C ATOM 0 H LEU A 41 92.054 -1.608 -3.731 1.00 0.00 H new ATOM 0 HA LEU A 41 94.332 -3.361 -3.075 1.00 0.00 H new ATOM 0 HB2 LEU A 41 94.541 -1.017 -4.972 1.00 0.00 H new ATOM 0 HB3 LEU A 41 95.693 -2.312 -4.713 1.00 0.00 H new ATOM 0 HG LEU A 41 93.004 -2.533 -6.094 1.00 0.00 H new ATOM 0 HD11 LEU A 41 94.368 -3.080 -8.068 1.00 0.00 H new ATOM 0 HD12 LEU A 41 94.740 -1.459 -7.435 1.00 0.00 H new ATOM 0 HD13 LEU A 41 95.847 -2.814 -7.114 1.00 0.00 H new ATOM 0 HD21 LEU A 41 93.624 -4.873 -6.548 1.00 0.00 H new ATOM 0 HD22 LEU A 41 95.073 -4.682 -5.533 1.00 0.00 H new ATOM 0 HD23 LEU A 41 93.454 -4.561 -4.805 1.00 0.00 H new ATOM 378 N SER A 42 95.711 -1.196 -2.261 1.00 0.00 N ATOM 379 CA SER A 42 96.273 -0.229 -1.334 1.00 0.00 C ATOM 380 C SER A 42 96.121 1.185 -1.881 1.00 0.00 C ATOM 381 O SER A 42 96.494 2.156 -1.222 1.00 0.00 O ATOM 382 CB SER A 42 97.747 -0.540 -1.074 1.00 0.00 C ATOM 383 OG SER A 42 98.423 -0.845 -2.281 1.00 0.00 O ATOM 0 H SER A 42 96.406 -1.738 -2.775 1.00 0.00 H new ATOM 0 HA SER A 42 95.729 -0.296 -0.392 1.00 0.00 H new ATOM 0 HB2 SER A 42 98.223 0.314 -0.593 1.00 0.00 H new ATOM 0 HB3 SER A 42 97.829 -1.381 -0.385 1.00 0.00 H new ATOM 0 HG SER A 42 99.364 -1.039 -2.089 1.00 0.00 H new ATOM 389 N GLY A 43 95.559 1.300 -3.085 1.00 0.00 N ATOM 390 CA GLY A 43 95.355 2.593 -3.679 1.00 0.00 C ATOM 391 C GLY A 43 94.263 3.344 -2.974 1.00 0.00 C ATOM 392 O GLY A 43 94.486 3.949 -1.926 1.00 0.00 O ATOM 0 H GLY A 43 95.244 0.513 -3.652 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.281 3.166 -3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.100 2.477 -4.732 1.00 0.00 H new ATOM 396 N CYS A 44 93.065 3.266 -3.525 1.00 0.00 N ATOM 397 CA CYS A 44 91.906 3.927 -2.917 1.00 0.00 C ATOM 398 C CYS A 44 92.039 5.455 -2.960 1.00 0.00 C ATOM 399 O CYS A 44 93.041 5.992 -2.519 1.00 0.00 O ATOM 400 CB CYS A 44 91.762 3.459 -1.466 1.00 0.00 C ATOM 401 SG CYS A 44 90.074 3.561 -0.813 1.00 0.00 S ATOM 0 H CYS A 44 92.862 2.758 -4.386 1.00 0.00 H new ATOM 0 HA CYS A 44 91.019 3.656 -3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.105 2.427 -1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 44 92.419 4.058 -0.836 1.00 0.00 H new ATOM 406 N PRO A 45 91.056 6.181 -3.536 1.00 0.00 N ATOM 407 CA PRO A 45 91.100 7.637 -3.658 1.00 0.00 C ATOM 408 C PRO A 45 90.293 8.370 -2.595 1.00 0.00 C ATOM 409 O PRO A 45 89.868 9.503 -2.816 1.00 0.00 O ATOM 410 CB PRO A 45 90.438 7.866 -5.013 1.00 0.00 C ATOM 411 CG PRO A 45 89.535 6.683 -5.231 1.00 0.00 C ATOM 412 CD PRO A 45 89.847 5.653 -4.166 1.00 0.00 C ATOM 0 HA PRO A 45 92.118 8.010 -3.549 1.00 0.00 H new ATOM 0 HB2 PRO A 45 89.871 8.797 -5.019 1.00 0.00 H new ATOM 0 HB3 PRO A 45 91.183 7.941 -5.805 1.00 0.00 H new ATOM 0 HG2 PRO A 45 88.490 6.986 -5.173 1.00 0.00 H new ATOM 0 HG3 PRO A 45 89.691 6.263 -6.225 1.00 0.00 H new ATOM 0 HD2 PRO A 45 89.031 5.553 -3.451 1.00 0.00 H new ATOM 0 HD3 PRO A 45 90.015 4.666 -4.597 1.00 0.00 H new ATOM 420 N HIS A 46 90.042 7.727 -1.466 1.00 0.00 N ATOM 421 CA HIS A 46 89.246 8.343 -0.422 1.00 0.00 C ATOM 422 C HIS A 46 90.115 8.807 0.755 1.00 0.00 C ATOM 423 O HIS A 46 90.493 9.979 0.813 1.00 0.00 O ATOM 424 CB HIS A 46 88.163 7.355 -0.005 1.00 0.00 C ATOM 425 CG HIS A 46 87.559 6.643 -1.184 1.00 0.00 C ATOM 426 ND1 HIS A 46 87.539 5.324 -1.464 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 86.968 7.325 -2.220 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 86.939 5.175 -2.683 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 86.613 6.400 -3.099 1.00 0.00 N flip ATOM 0 H HIS A 46 90.375 6.787 -1.252 1.00 0.00 H new ATOM 0 HA HIS A 46 88.771 9.249 -0.799 1.00 0.00 H new ATOM 0 HB2 HIS A 46 88.587 6.622 0.682 1.00 0.00 H new ATOM 0 HB3 HIS A 46 87.380 7.885 0.538 1.00 0.00 H new ATOM 0 HD1 HIS A 46 87.904 4.576 -0.875 1.00 0.00 H new ATOM 0 HD2 HIS A 46 86.823 8.392 -2.301 1.00 0.00 H new ATOM 0 HE1 HIS A 46 86.763 4.247 -3.207 1.00 0.00 H new ATOM 437 N LYS A 47 90.434 7.915 1.700 1.00 0.00 N ATOM 438 CA LYS A 47 91.259 8.294 2.841 1.00 0.00 C ATOM 439 C LYS A 47 90.479 9.200 3.779 1.00 0.00 C ATOM 440 O LYS A 47 90.777 10.388 3.908 1.00 0.00 O ATOM 441 CB LYS A 47 92.537 8.996 2.366 1.00 0.00 C ATOM 442 CG LYS A 47 93.813 8.392 2.930 1.00 0.00 C ATOM 443 CD LYS A 47 95.048 9.041 2.335 1.00 0.00 C ATOM 444 CE LYS A 47 95.578 8.242 1.155 1.00 0.00 C ATOM 445 NZ LYS A 47 94.766 8.459 -0.072 1.00 0.00 N ATOM 0 H LYS A 47 90.136 6.940 1.694 1.00 0.00 H new ATOM 0 HA LYS A 47 91.539 7.390 3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 47 92.578 8.958 1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 47 92.489 10.048 2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 47 93.825 8.511 4.013 1.00 0.00 H new ATOM 0 HG3 LYS A 47 93.830 7.321 2.727 1.00 0.00 H new ATOM 0 HD2 LYS A 47 94.809 10.055 2.013 1.00 0.00 H new ATOM 0 HD3 LYS A 47 95.822 9.123 3.098 1.00 0.00 H new ATOM 0 HE2 LYS A 47 96.612 8.525 0.960 1.00 0.00 H new ATOM 0 HE3 LYS A 47 95.580 7.181 1.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 95.397 8.574 -0.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 94.145 7.639 -0.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 94.187 9.316 0.042 1.00 0.00 H new ATOM 459 N ASP A 48 89.475 8.633 4.432 1.00 0.00 N ATOM 460 CA ASP A 48 88.651 9.394 5.358 1.00 0.00 C ATOM 461 C ASP A 48 88.796 8.866 6.779 1.00 0.00 C ATOM 462 O ASP A 48 88.310 9.484 7.726 1.00 0.00 O ATOM 463 CB ASP A 48 87.183 9.370 4.924 1.00 0.00 C ATOM 464 CG ASP A 48 86.586 10.760 4.823 1.00 0.00 C ATOM 465 OD1 ASP A 48 86.820 11.576 5.740 1.00 0.00 O ATOM 466 OD2 ASP A 48 85.887 11.036 3.825 1.00 0.00 O ATOM 0 H ASP A 48 89.212 7.652 4.338 1.00 0.00 H new ATOM 0 HA ASP A 48 88.998 10.427 5.343 1.00 0.00 H new ATOM 0 HB2 ASP A 48 87.101 8.871 3.958 1.00 0.00 H new ATOM 0 HB3 ASP A 48 86.606 8.781 5.637 1.00 0.00 H new ATOM 471 N ARG A 49 89.478 7.730 6.930 1.00 0.00 N ATOM 472 CA ARG A 49 89.688 7.150 8.248 1.00 0.00 C ATOM 473 C ARG A 49 88.367 6.708 8.871 1.00 0.00 C ATOM 474 O ARG A 49 88.154 6.840 10.075 1.00 0.00 O ATOM 475 CB ARG A 49 90.400 8.152 9.162 1.00 0.00 C ATOM 476 CG ARG A 49 91.717 8.683 8.607 1.00 0.00 C ATOM 477 CD ARG A 49 92.755 7.582 8.454 1.00 0.00 C ATOM 478 NE ARG A 49 92.671 6.922 7.155 1.00 0.00 N ATOM 479 CZ ARG A 49 93.577 7.054 6.189 1.00 0.00 C ATOM 480 NH1 ARG A 49 94.605 7.882 6.332 1.00 0.00 N ATOM 481 NH2 ARG A 49 93.443 6.367 5.066 1.00 0.00 N ATOM 0 H ARG A 49 89.889 7.201 6.161 1.00 0.00 H new ATOM 0 HA ARG A 49 90.318 6.268 8.133 1.00 0.00 H new ATOM 0 HB2 ARG A 49 89.733 8.993 9.349 1.00 0.00 H new ATOM 0 HB3 ARG A 49 90.590 7.676 10.124 1.00 0.00 H new ATOM 0 HG2 ARG A 49 91.540 9.152 7.639 1.00 0.00 H new ATOM 0 HG3 ARG A 49 92.104 9.457 9.270 1.00 0.00 H new ATOM 0 HD2 ARG A 49 93.752 8.004 8.581 1.00 0.00 H new ATOM 0 HD3 ARG A 49 92.618 6.844 9.244 1.00 0.00 H new ATOM 0 HE ARG A 49 91.866 6.321 6.976 1.00 0.00 H new ATOM 0 HH11 ARG A 49 94.707 8.425 7.189 1.00 0.00 H new ATOM 0 HH12 ARG A 49 95.293 7.975 5.585 1.00 0.00 H new ATOM 0 HH21 ARG A 49 92.648 5.740 4.944 1.00 0.00 H new ATOM 0 HH22 ARG A 49 94.135 6.465 4.323 1.00 0.00 H new ATOM 495 N VAL A 50 87.500 6.172 8.026 1.00 0.00 N ATOM 496 CA VAL A 50 86.190 5.672 8.435 1.00 0.00 C ATOM 497 C VAL A 50 85.688 4.672 7.395 1.00 0.00 C ATOM 498 O VAL A 50 86.289 4.531 6.336 1.00 0.00 O ATOM 499 CB VAL A 50 85.160 6.810 8.593 1.00 0.00 C ATOM 500 CG1 VAL A 50 85.180 7.357 10.011 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.414 7.914 7.580 1.00 0.00 C ATOM 0 H VAL A 50 87.684 6.069 7.028 1.00 0.00 H new ATOM 0 HA VAL A 50 86.302 5.191 9.407 1.00 0.00 H new ATOM 0 HB VAL A 50 84.168 6.402 8.401 1.00 0.00 H new ATOM 0 HG11 VAL A 50 84.447 8.158 10.102 1.00 0.00 H new ATOM 0 HG12 VAL A 50 84.935 6.559 10.712 1.00 0.00 H new ATOM 0 HG13 VAL A 50 86.173 7.746 10.237 1.00 0.00 H new ATOM 0 HG21 VAL A 50 84.675 8.705 7.711 1.00 0.00 H new ATOM 0 HG22 VAL A 50 86.413 8.322 7.730 1.00 0.00 H new ATOM 0 HG23 VAL A 50 85.336 7.508 6.572 1.00 0.00 H new ATOM 511 N PRO A 51 84.588 3.957 7.671 1.00 0.00 N ATOM 512 CA PRO A 51 84.045 2.966 6.738 1.00 0.00 C ATOM 513 C PRO A 51 84.063 3.410 5.268 1.00 0.00 C ATOM 514 O PRO A 51 84.457 2.637 4.395 1.00 0.00 O ATOM 515 CB PRO A 51 82.614 2.780 7.238 1.00 0.00 C ATOM 516 CG PRO A 51 82.706 3.006 8.709 1.00 0.00 C ATOM 517 CD PRO A 51 83.791 4.035 8.914 1.00 0.00 C ATOM 0 HA PRO A 51 84.644 2.055 6.731 1.00 0.00 H new ATOM 0 HB2 PRO A 51 81.933 3.490 6.768 1.00 0.00 H new ATOM 0 HB3 PRO A 51 82.240 1.782 7.011 1.00 0.00 H new ATOM 0 HG2 PRO A 51 81.755 3.359 9.108 1.00 0.00 H new ATOM 0 HG3 PRO A 51 82.946 2.079 9.230 1.00 0.00 H new ATOM 0 HD2 PRO A 51 83.375 5.032 9.061 1.00 0.00 H new ATOM 0 HD3 PRO A 51 84.396 3.809 9.792 1.00 0.00 H new ATOM 525 N PRO A 52 83.616 4.645 4.958 1.00 0.00 N ATOM 526 CA PRO A 52 83.561 5.138 3.575 1.00 0.00 C ATOM 527 C PRO A 52 84.851 5.775 3.060 1.00 0.00 C ATOM 528 O PRO A 52 84.998 6.997 3.074 1.00 0.00 O ATOM 529 CB PRO A 52 82.452 6.180 3.654 1.00 0.00 C ATOM 530 CG PRO A 52 82.591 6.758 5.021 1.00 0.00 C ATOM 531 CD PRO A 52 83.091 5.645 5.911 1.00 0.00 C ATOM 0 HA PRO A 52 83.397 4.320 2.874 1.00 0.00 H new ATOM 0 HB2 PRO A 52 82.567 6.944 2.885 1.00 0.00 H new ATOM 0 HB3 PRO A 52 81.470 5.729 3.510 1.00 0.00 H new ATOM 0 HG2 PRO A 52 83.289 7.595 5.019 1.00 0.00 H new ATOM 0 HG3 PRO A 52 81.635 7.141 5.379 1.00 0.00 H new ATOM 0 HD2 PRO A 52 83.866 5.995 6.592 1.00 0.00 H new ATOM 0 HD3 PRO A 52 82.290 5.232 6.524 1.00 0.00 H new ATOM 539 N GLU A 53 85.773 4.941 2.573 1.00 0.00 N ATOM 540 CA GLU A 53 87.031 5.416 2.023 1.00 0.00 C ATOM 541 C GLU A 53 87.955 4.237 1.714 1.00 0.00 C ATOM 542 O GLU A 53 87.812 3.575 0.689 1.00 0.00 O ATOM 543 CB GLU A 53 87.692 6.416 2.984 1.00 0.00 C ATOM 544 CG GLU A 53 87.521 6.074 4.460 1.00 0.00 C ATOM 545 CD GLU A 53 88.784 5.512 5.078 1.00 0.00 C ATOM 546 OE1 GLU A 53 89.838 5.558 4.416 1.00 0.00 O ATOM 547 OE2 GLU A 53 88.722 5.020 6.222 1.00 0.00 O ATOM 0 H GLU A 53 85.664 3.927 2.552 1.00 0.00 H new ATOM 0 HA GLU A 53 86.834 5.938 1.086 1.00 0.00 H new ATOM 0 HB2 GLU A 53 88.757 6.471 2.757 1.00 0.00 H new ATOM 0 HB3 GLU A 53 87.276 7.407 2.802 1.00 0.00 H new ATOM 0 HG2 GLU A 53 87.222 6.970 5.004 1.00 0.00 H new ATOM 0 HG3 GLU A 53 86.714 5.350 4.570 1.00 0.00 H new ATOM 554 N ILE A 54 88.896 4.000 2.600 1.00 0.00 N ATOM 555 CA ILE A 54 89.861 2.912 2.472 1.00 0.00 C ATOM 556 C ILE A 54 89.772 2.010 3.694 1.00 0.00 C ATOM 557 O ILE A 54 90.392 0.947 3.741 1.00 0.00 O ATOM 558 CB ILE A 54 91.323 3.418 2.359 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.382 4.880 1.909 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.124 2.539 1.412 1.00 0.00 C ATOM 561 CD1 ILE A 54 92.787 5.424 1.836 1.00 0.00 C ATOM 0 H ILE A 54 89.021 4.560 3.443 1.00 0.00 H new ATOM 0 HA ILE A 54 89.611 2.376 1.556 1.00 0.00 H new ATOM 0 HB ILE A 54 91.767 3.358 3.353 1.00 0.00 H new ATOM 0 HG12 ILE A 54 90.913 4.971 0.929 1.00 0.00 H new ATOM 0 HG13 ILE A 54 90.799 5.490 2.599 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.146 2.911 1.347 1.00 0.00 H new ATOM 0 HG22 ILE A 54 92.134 1.515 1.786 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.667 2.559 0.423 1.00 0.00 H new ATOM 0 HD11 ILE A 54 92.758 6.464 1.511 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.252 5.364 2.820 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.368 4.837 1.124 1.00 0.00 H new ATOM 573 N LEU A 55 89.003 2.464 4.689 1.00 0.00 N ATOM 574 CA LEU A 55 88.817 1.728 5.943 1.00 0.00 C ATOM 575 C LEU A 55 90.102 1.034 6.397 1.00 0.00 C ATOM 576 O LEU A 55 90.056 -0.041 6.992 1.00 0.00 O ATOM 577 CB LEU A 55 87.702 0.695 5.788 1.00 0.00 C ATOM 578 CG LEU A 55 88.050 -0.487 4.884 1.00 0.00 C ATOM 579 CD1 LEU A 55 87.508 -1.787 5.463 1.00 0.00 C ATOM 580 CD2 LEU A 55 87.518 -0.250 3.480 1.00 0.00 C ATOM 0 H LEU A 55 88.495 3.347 4.648 1.00 0.00 H new ATOM 0 HA LEU A 55 88.542 2.455 6.707 1.00 0.00 H new ATOM 0 HB2 LEU A 55 87.437 0.315 6.775 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.817 1.192 5.390 1.00 0.00 H new ATOM 0 HG LEU A 55 89.135 -0.575 4.828 1.00 0.00 H new ATOM 0 HD11 LEU A 55 87.767 -2.615 4.803 1.00 0.00 H new ATOM 0 HD12 LEU A 55 87.944 -1.957 6.447 1.00 0.00 H new ATOM 0 HD13 LEU A 55 86.424 -1.721 5.553 1.00 0.00 H new ATOM 0 HD21 LEU A 55 87.773 -1.099 2.846 1.00 0.00 H new ATOM 0 HD22 LEU A 55 86.435 -0.136 3.516 1.00 0.00 H new ATOM 0 HD23 LEU A 55 87.965 0.656 3.070 1.00 0.00 H new ATOM 592 N ALA A 56 91.248 1.648 6.105 1.00 0.00 N ATOM 593 CA ALA A 56 92.550 1.090 6.481 1.00 0.00 C ATOM 594 C ALA A 56 93.000 -0.010 5.520 1.00 0.00 C ATOM 595 O ALA A 56 94.198 -0.205 5.317 1.00 0.00 O ATOM 596 CB ALA A 56 92.525 0.560 7.910 1.00 0.00 C ATOM 0 H ALA A 56 91.303 2.536 5.607 1.00 0.00 H new ATOM 0 HA ALA A 56 93.273 1.903 6.419 1.00 0.00 H new ATOM 0 HB1 ALA A 56 93.503 0.152 8.164 1.00 0.00 H new ATOM 0 HB2 ALA A 56 92.282 1.372 8.595 1.00 0.00 H new ATOM 0 HB3 ALA A 56 91.772 -0.223 7.994 1.00 0.00 H new ATOM 602 N MET A 57 92.040 -0.730 4.940 1.00 0.00 N ATOM 603 CA MET A 57 92.345 -1.816 4.010 1.00 0.00 C ATOM 604 C MET A 57 92.749 -3.072 4.777 1.00 0.00 C ATOM 605 O MET A 57 91.983 -4.033 4.859 1.00 0.00 O ATOM 606 CB MET A 57 93.459 -1.406 3.039 1.00 0.00 C ATOM 607 CG MET A 57 93.118 -1.659 1.581 1.00 0.00 C ATOM 608 SD MET A 57 94.385 -2.615 0.724 1.00 0.00 S ATOM 609 CE MET A 57 94.514 -4.045 1.794 1.00 0.00 C ATOM 0 H MET A 57 91.044 -0.580 5.098 1.00 0.00 H new ATOM 0 HA MET A 57 91.447 -2.031 3.430 1.00 0.00 H new ATOM 0 HB2 MET A 57 93.676 -0.346 3.174 1.00 0.00 H new ATOM 0 HB3 MET A 57 94.368 -1.952 3.291 1.00 0.00 H new ATOM 0 HG2 MET A 57 92.167 -2.188 1.521 1.00 0.00 H new ATOM 0 HG3 MET A 57 92.984 -0.704 1.073 1.00 0.00 H new ATOM 0 HE1 MET A 57 95.079 -4.828 1.288 1.00 0.00 H new ATOM 0 HE2 MET A 57 95.026 -3.765 2.715 1.00 0.00 H new ATOM 0 HE3 MET A 57 93.516 -4.413 2.031 1.00 0.00 H new ATOM 619 N HIS A 58 93.947 -3.050 5.350 1.00 0.00 N ATOM 620 CA HIS A 58 94.442 -4.179 6.126 1.00 0.00 C ATOM 621 C HIS A 58 94.509 -3.822 7.607 1.00 0.00 C ATOM 622 O HIS A 58 95.344 -4.343 8.347 1.00 0.00 O ATOM 623 CB HIS A 58 95.821 -4.611 5.625 1.00 0.00 C ATOM 624 CG HIS A 58 95.972 -6.095 5.503 1.00 0.00 C ATOM 625 ND1 HIS A 58 95.175 -6.956 6.217 1.00 0.00 N ATOM 626 CD2 HIS A 58 96.835 -6.815 4.746 1.00 0.00 C ATOM 627 CE1 HIS A 58 95.565 -8.173 5.883 1.00 0.00 C ATOM 628 NE2 HIS A 58 96.570 -8.137 4.994 1.00 0.00 N ATOM 0 H HIS A 58 94.593 -2.263 5.291 1.00 0.00 H new ATOM 0 HA HIS A 58 93.749 -5.011 5.999 1.00 0.00 H new ATOM 0 HB2 HIS A 58 96.006 -4.154 4.653 1.00 0.00 H new ATOM 0 HB3 HIS A 58 96.582 -4.231 6.306 1.00 0.00 H new ATOM 0 HD2 HIS A 58 97.586 -6.423 4.077 1.00 0.00 H new ATOM 0 HE1 HIS A 58 95.131 -9.081 6.275 1.00 0.00 H new ATOM 0 HE2 HIS A 58 97.046 -8.940 4.582 1.00 0.00 H new ATOM 636 N GLU A 59 93.623 -2.927 8.030 1.00 0.00 N ATOM 637 CA GLU A 59 93.573 -2.492 9.420 1.00 0.00 C ATOM 638 C GLU A 59 92.134 -2.198 9.836 1.00 0.00 C ATOM 639 O GLU A 59 91.218 -2.251 9.014 1.00 0.00 O ATOM 640 CB GLU A 59 94.446 -1.250 9.616 1.00 0.00 C ATOM 641 CG GLU A 59 95.871 -1.566 10.042 1.00 0.00 C ATOM 642 CD GLU A 59 96.908 -0.952 9.121 1.00 0.00 C ATOM 643 OE1 GLU A 59 96.595 0.069 8.472 1.00 0.00 O ATOM 644 OE2 GLU A 59 98.032 -1.491 9.049 1.00 0.00 O ATOM 0 H GLU A 59 92.927 -2.487 7.427 1.00 0.00 H new ATOM 0 HA GLU A 59 93.958 -3.295 10.049 1.00 0.00 H new ATOM 0 HB2 GLU A 59 94.472 -0.684 8.685 1.00 0.00 H new ATOM 0 HB3 GLU A 59 93.986 -0.608 10.367 1.00 0.00 H new ATOM 0 HG2 GLU A 59 96.032 -1.202 11.057 1.00 0.00 H new ATOM 0 HG3 GLU A 59 96.007 -2.647 10.066 1.00 0.00 H new ATOM 651 N ASN A 60 91.938 -1.892 11.114 1.00 0.00 N ATOM 652 CA ASN A 60 90.607 -1.592 11.630 1.00 0.00 C ATOM 653 C ASN A 60 90.215 -0.152 11.316 1.00 0.00 C ATOM 654 O ASN A 60 90.326 0.730 12.167 1.00 0.00 O ATOM 655 CB ASN A 60 90.558 -1.827 13.142 1.00 0.00 C ATOM 656 CG ASN A 60 89.141 -1.935 13.667 1.00 0.00 C ATOM 657 OD1 ASN A 60 88.344 -1.006 13.536 1.00 0.00 O ATOM 658 ND2 ASN A 60 88.819 -3.076 14.268 1.00 0.00 N ATOM 0 H ASN A 60 92.682 -1.845 11.810 1.00 0.00 H new ATOM 0 HA ASN A 60 89.896 -2.259 11.142 1.00 0.00 H new ATOM 0 HB2 ASN A 60 91.102 -2.741 13.382 1.00 0.00 H new ATOM 0 HB3 ASN A 60 91.069 -1.009 13.650 1.00 0.00 H new ATOM 0 HD21 ASN A 60 87.879 -3.208 14.643 1.00 0.00 H new ATOM 0 HD22 ASN A 60 89.511 -3.820 14.355 1.00 0.00 H new ATOM 665 N VAL A 61 89.764 0.082 10.086 1.00 0.00 N ATOM 666 CA VAL A 61 89.367 1.422 9.665 1.00 0.00 C ATOM 667 C VAL A 61 90.525 2.395 9.837 1.00 0.00 C ATOM 668 O VAL A 61 91.502 2.079 10.513 1.00 0.00 O ATOM 669 CB VAL A 61 88.159 1.933 10.478 1.00 0.00 C ATOM 670 CG1 VAL A 61 87.463 3.071 9.749 1.00 0.00 C ATOM 671 CG2 VAL A 61 87.178 0.805 10.767 1.00 0.00 C ATOM 0 H VAL A 61 89.665 -0.635 9.367 1.00 0.00 H new ATOM 0 HA VAL A 61 89.084 1.363 8.614 1.00 0.00 H new ATOM 0 HB VAL A 61 88.531 2.310 11.430 1.00 0.00 H new ATOM 0 HG11 VAL A 61 86.614 3.416 10.340 1.00 0.00 H new ATOM 0 HG12 VAL A 61 88.164 3.893 9.605 1.00 0.00 H new ATOM 0 HG13 VAL A 61 87.111 2.720 8.779 1.00 0.00 H new ATOM 0 HG21 VAL A 61 86.336 1.193 11.341 1.00 0.00 H new ATOM 0 HG22 VAL A 61 86.815 0.389 9.827 1.00 0.00 H new ATOM 0 HG23 VAL A 61 87.679 0.025 11.340 1.00 0.00 H new ATOM 681 N LEU A 62 90.418 3.576 9.228 1.00 0.00 N ATOM 682 CA LEU A 62 91.466 4.586 9.332 1.00 0.00 C ATOM 683 C LEU A 62 92.859 3.949 9.189 1.00 0.00 C ATOM 684 O LEU A 62 93.166 3.362 8.153 1.00 0.00 O ATOM 685 CB LEU A 62 91.319 5.348 10.661 1.00 0.00 C ATOM 686 CG LEU A 62 91.296 4.483 11.924 1.00 0.00 C ATOM 687 CD1 LEU A 62 92.007 5.190 13.068 1.00 0.00 C ATOM 688 CD2 LEU A 62 89.865 4.143 12.315 1.00 0.00 C ATOM 0 H LEU A 62 89.618 3.854 8.660 1.00 0.00 H new ATOM 0 HA LEU A 62 91.359 5.300 8.515 1.00 0.00 H new ATOM 0 HB2 LEU A 62 92.142 6.058 10.744 1.00 0.00 H new ATOM 0 HB3 LEU A 62 90.398 5.930 10.625 1.00 0.00 H new ATOM 0 HG LEU A 62 91.824 3.553 11.712 1.00 0.00 H new ATOM 0 HD11 LEU A 62 91.981 4.560 13.957 1.00 0.00 H new ATOM 0 HD12 LEU A 62 93.043 5.381 12.789 1.00 0.00 H new ATOM 0 HD13 LEU A 62 91.507 6.136 13.278 1.00 0.00 H new ATOM 0 HD21 LEU A 62 89.870 3.528 13.215 1.00 0.00 H new ATOM 0 HD22 LEU A 62 89.312 5.062 12.507 1.00 0.00 H new ATOM 0 HD23 LEU A 62 89.387 3.595 11.503 1.00 0.00 H new ATOM 700 N LYS A 63 93.696 4.059 10.223 1.00 0.00 N ATOM 701 CA LYS A 63 95.033 3.480 10.182 1.00 0.00 C ATOM 702 C LYS A 63 95.516 3.138 11.587 1.00 0.00 C ATOM 703 O LYS A 63 96.729 2.887 11.751 1.00 0.00 O ATOM 704 CB LYS A 63 96.010 4.444 9.508 1.00 0.00 C ATOM 705 CG LYS A 63 96.525 3.944 8.169 1.00 0.00 C ATOM 706 CD LYS A 63 97.464 4.948 7.520 1.00 0.00 C ATOM 707 CE LYS A 63 96.871 5.519 6.242 1.00 0.00 C ATOM 708 NZ LYS A 63 97.446 6.852 5.912 1.00 0.00 N ATOM 709 OXT LYS A 63 94.677 3.123 12.512 1.00 0.00 O ATOM 0 H LYS A 63 93.470 4.542 11.093 1.00 0.00 H new ATOM 0 HA LYS A 63 94.989 2.560 9.599 1.00 0.00 H new ATOM 0 HB2 LYS A 63 95.518 5.406 9.363 1.00 0.00 H new ATOM 0 HB3 LYS A 63 96.856 4.616 10.173 1.00 0.00 H new ATOM 0 HG2 LYS A 63 97.045 2.997 8.310 1.00 0.00 H new ATOM 0 HG3 LYS A 63 95.683 3.750 7.504 1.00 0.00 H new ATOM 0 HD2 LYS A 63 97.672 5.758 8.219 1.00 0.00 H new ATOM 0 HD3 LYS A 63 98.416 4.466 7.297 1.00 0.00 H new ATOM 0 HE2 LYS A 63 97.054 4.830 5.417 1.00 0.00 H new ATOM 0 HE3 LYS A 63 95.790 5.606 6.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 97.041 7.193 5.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 97.220 7.525 6.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 98.478 6.771 5.817 1.00 0.00 H new TER 723 LYS A 63 HETATM 724 ZN ZN A 64 89.025 1.549 -1.193 1.00 0.00 ZN