USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 468 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 Set 1.1: A 1 MET N :NH3+ -139:sc= 1.24 (180deg=-0.504) USER MOD Set 1.2: A 57 TYR OH : rot 15:sc= 0.128 USER MOD Set 2.1: A 53 GLN : amide:sc= 0 X(o=0,f=0.24) USER MOD Set 2.2: A 55 ASN : amide:sc= 0 X(o=0,f=-0.093) USER MOD Set 3.1: A 13 GLN : amide:sc= -0.074 K(o=-0.074,f=-1.6!) USER MOD Set 3.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -158:sc= -2.95 (180deg=-5.57!) USER MOD Single : A 2 TYR OH : rot -145:sc= 1.3 USER MOD Single : A 3 LYS NZ :NH3+ -168:sc= 0.0193 (180deg=0.00974) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.369 K(o=-0.37,f=-0.88) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 149:sc= -0.276 (180deg=-1.49!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -44:sc= 1.41 USER MOD Single : A 51 LYS NZ :NH3+ -162:sc= -0.0122 (180deg=-0.15) USER MOD Single : A 52 TYR OH : rot 180:sc= -1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.278 7.537 1.043 1.00 0.00 N ATOM 2 CA MET A 1 -4.282 6.797 0.224 1.00 0.00 C ATOM 3 C MET A 1 -4.963 5.987 -0.873 1.00 0.00 C ATOM 4 O MET A 1 -5.540 4.931 -0.611 1.00 0.00 O ATOM 5 CB MET A 1 -3.484 5.870 1.142 1.00 0.00 C ATOM 6 CG MET A 1 -2.734 6.598 2.246 1.00 0.00 C ATOM 7 SD MET A 1 -1.422 7.660 1.611 1.00 0.00 S ATOM 8 CE MET A 1 -0.034 7.112 2.603 1.00 0.00 C ATOM 0 H1 MET A 1 -4.919 8.491 1.248 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.173 7.610 0.519 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.440 7.029 1.936 1.00 0.00 H new ATOM 0 HA MET A 1 -3.616 7.513 -0.259 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.164 5.147 1.593 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.770 5.305 0.542 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.437 7.200 2.821 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.305 5.867 2.931 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.726 7.893 2.628 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.372 6.903 3.618 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.389 6.207 2.168 1.00 0.00 H new ATOM 20 N TYR A 2 -4.889 6.486 -2.101 1.00 0.00 N ATOM 21 CA TYR A 2 -5.498 5.804 -3.237 1.00 0.00 C ATOM 22 C TYR A 2 -4.691 4.569 -3.621 1.00 0.00 C ATOM 23 O TYR A 2 -3.486 4.651 -3.863 1.00 0.00 O ATOM 24 CB TYR A 2 -5.602 6.754 -4.434 1.00 0.00 C ATOM 25 CG TYR A 2 -6.959 7.405 -4.571 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.564 8.027 -3.487 1.00 0.00 C ATOM 27 CD2 TYR A 2 -7.636 7.396 -5.784 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.806 8.623 -3.607 1.00 0.00 C ATOM 29 CE2 TYR A 2 -8.878 7.990 -5.913 1.00 0.00 C ATOM 30 CZ TYR A 2 -9.458 8.601 -4.821 1.00 0.00 C ATOM 31 OH TYR A 2 -10.690 9.193 -4.946 1.00 0.00 O ATOM 0 H TYR A 2 -4.415 7.358 -2.336 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.500 5.487 -2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.843 7.531 -4.338 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.379 6.201 -5.347 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.056 8.046 -2.534 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.185 6.917 -6.640 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.263 9.103 -2.754 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.391 7.976 -6.863 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.239 8.676 -5.572 1.00 0.00 H new ATOM 41 N LYS A 3 -5.363 3.422 -3.673 1.00 0.00 N ATOM 42 CA LYS A 3 -4.710 2.166 -4.026 1.00 0.00 C ATOM 43 C LYS A 3 -3.950 2.293 -5.346 1.00 0.00 C ATOM 44 O LYS A 3 -2.959 1.600 -5.573 1.00 0.00 O ATOM 45 CB LYS A 3 -5.742 1.042 -4.125 1.00 0.00 C ATOM 46 CG LYS A 3 -5.128 -0.330 -4.354 1.00 0.00 C ATOM 47 CD LYS A 3 -6.132 -1.441 -4.089 1.00 0.00 C ATOM 48 CE LYS A 3 -6.738 -1.967 -5.382 1.00 0.00 C ATOM 49 NZ LYS A 3 -7.906 -2.853 -5.129 1.00 0.00 N ATOM 0 H LYS A 3 -6.360 3.337 -3.475 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.994 1.927 -3.240 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.331 1.019 -3.208 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.431 1.263 -4.940 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.767 -0.402 -5.380 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.263 -0.456 -3.702 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.641 -2.257 -3.558 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.925 -1.069 -3.440 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.047 -1.128 -6.005 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.980 -2.516 -5.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.163 -3.348 -6.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.661 -3.550 -4.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.712 -2.281 -4.806 1.00 0.00 H new ATOM 63 N LYS A 4 -4.424 3.186 -6.211 1.00 0.00 N ATOM 64 CA LYS A 4 -3.790 3.406 -7.505 1.00 0.00 C ATOM 65 C LYS A 4 -2.324 3.797 -7.333 1.00 0.00 C ATOM 66 O LYS A 4 -1.448 3.286 -8.031 1.00 0.00 O ATOM 67 CB LYS A 4 -4.531 4.496 -8.282 1.00 0.00 C ATOM 68 CG LYS A 4 -4.151 4.563 -9.752 1.00 0.00 C ATOM 69 CD LYS A 4 -5.262 5.176 -10.590 1.00 0.00 C ATOM 70 CE LYS A 4 -4.772 6.384 -11.373 1.00 0.00 C ATOM 71 NZ LYS A 4 -4.218 6.001 -12.701 1.00 0.00 N ATOM 0 H LYS A 4 -5.244 3.768 -6.038 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.837 2.473 -8.067 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.604 4.322 -8.201 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.328 5.462 -7.819 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.241 5.152 -9.867 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.930 3.560 -10.117 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.652 4.428 -11.280 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.086 5.472 -9.941 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.596 7.084 -11.512 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.006 6.903 -10.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.896 6.854 -13.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.415 5.353 -12.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.956 5.529 -13.262 1.00 0.00 H new ATOM 85 N ASP A 5 -2.066 4.704 -6.395 1.00 0.00 N ATOM 86 CA ASP A 5 -0.707 5.160 -6.128 1.00 0.00 C ATOM 87 C ASP A 5 0.113 4.056 -5.473 1.00 0.00 C ATOM 88 O ASP A 5 1.258 3.809 -5.854 1.00 0.00 O ATOM 89 CB ASP A 5 -0.730 6.398 -5.230 1.00 0.00 C ATOM 90 CG ASP A 5 0.379 7.375 -5.563 1.00 0.00 C ATOM 91 OD1 ASP A 5 0.747 7.475 -6.752 1.00 0.00 O ATOM 92 OD2 ASP A 5 0.881 8.043 -4.633 1.00 0.00 O ATOM 0 H ASP A 5 -2.779 5.137 -5.808 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.241 5.420 -7.079 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.693 6.898 -5.330 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.638 6.090 -4.189 1.00 0.00 H new ATOM 97 N VAL A 6 -0.479 3.392 -4.485 1.00 0.00 N ATOM 98 CA VAL A 6 0.187 2.316 -3.778 1.00 0.00 C ATOM 99 C VAL A 6 0.630 1.221 -4.741 1.00 0.00 C ATOM 100 O VAL A 6 1.797 0.829 -4.757 1.00 0.00 O ATOM 101 CB VAL A 6 -0.737 1.701 -2.710 1.00 0.00 C ATOM 102 CG1 VAL A 6 0.082 0.938 -1.697 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.570 2.774 -2.020 1.00 0.00 C ATOM 0 H VAL A 6 -1.425 3.586 -4.158 1.00 0.00 H new ATOM 0 HA VAL A 6 1.064 2.744 -3.292 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.422 1.013 -3.205 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.579 0.506 -0.945 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.630 0.141 -2.199 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.787 1.615 -1.214 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.212 2.310 -1.271 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.909 3.493 -1.536 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.186 3.288 -2.758 1.00 0.00 H new ATOM 113 N ILE A 7 -0.308 0.733 -5.546 1.00 0.00 N ATOM 114 CA ILE A 7 -0.019 -0.314 -6.518 1.00 0.00 C ATOM 115 C ILE A 7 1.116 0.102 -7.453 1.00 0.00 C ATOM 116 O ILE A 7 1.866 -0.741 -7.948 1.00 0.00 O ATOM 117 CB ILE A 7 -1.271 -0.661 -7.354 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.340 -1.295 -6.462 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.914 -1.592 -8.504 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.610 -1.655 -7.202 1.00 0.00 C ATOM 0 H ILE A 7 -1.278 1.048 -5.544 1.00 0.00 H new ATOM 0 HA ILE A 7 0.288 -1.197 -5.958 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.669 0.261 -7.778 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.931 -2.194 -6.001 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.583 -0.605 -5.654 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.812 -1.822 -9.078 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.184 -1.107 -9.152 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.491 -2.515 -8.107 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.322 -2.100 -6.507 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.043 -0.756 -7.640 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.380 -2.369 -7.993 1.00 0.00 H new ATOM 132 N ASP A 8 1.239 1.405 -7.683 1.00 0.00 N ATOM 133 CA ASP A 8 2.285 1.930 -8.551 1.00 0.00 C ATOM 134 C ASP A 8 3.618 1.956 -7.816 1.00 0.00 C ATOM 135 O ASP A 8 4.679 1.825 -8.425 1.00 0.00 O ATOM 136 CB ASP A 8 1.920 3.337 -9.031 1.00 0.00 C ATOM 137 CG ASP A 8 2.055 3.488 -10.534 1.00 0.00 C ATOM 138 OD1 ASP A 8 3.165 3.819 -11.000 1.00 0.00 O ATOM 139 OD2 ASP A 8 1.050 3.274 -11.244 1.00 0.00 O ATOM 0 H ASP A 8 0.628 2.116 -7.281 1.00 0.00 H new ATOM 0 HA ASP A 8 2.377 1.277 -9.419 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.895 3.564 -8.736 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.563 4.065 -8.536 1.00 0.00 H new ATOM 144 N HIS A 9 3.552 2.116 -6.497 1.00 0.00 N ATOM 145 CA HIS A 9 4.751 2.150 -5.673 1.00 0.00 C ATOM 146 C HIS A 9 5.197 0.732 -5.325 1.00 0.00 C ATOM 147 O HIS A 9 6.388 0.463 -5.167 1.00 0.00 O ATOM 148 CB HIS A 9 4.494 2.955 -4.395 1.00 0.00 C ATOM 149 CG HIS A 9 5.624 2.908 -3.411 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.709 3.759 -3.468 1.00 0.00 N ATOM 151 CD2 HIS A 9 5.832 2.107 -2.339 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.534 3.484 -2.473 1.00 0.00 C ATOM 153 NE2 HIS A 9 7.025 2.486 -1.774 1.00 0.00 N ATOM 0 H HIS A 9 2.680 2.224 -5.979 1.00 0.00 H new ATOM 0 HA HIS A 9 5.547 2.636 -6.237 1.00 0.00 H new ATOM 0 HB2 HIS A 9 4.302 3.994 -4.664 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.591 2.578 -3.915 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.181 1.318 -1.993 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.466 3.989 -2.267 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.449 2.065 -0.948 1.00 0.00 H new ATOM 162 N PHE A 10 4.227 -0.167 -5.206 1.00 0.00 N ATOM 163 CA PHE A 10 4.506 -1.559 -4.877 1.00 0.00 C ATOM 164 C PHE A 10 4.708 -2.390 -6.142 1.00 0.00 C ATOM 165 O PHE A 10 5.433 -3.384 -6.134 1.00 0.00 O ATOM 166 CB PHE A 10 3.364 -2.140 -4.046 1.00 0.00 C ATOM 167 CG PHE A 10 3.451 -1.781 -2.593 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.217 -2.541 -1.728 1.00 0.00 C ATOM 169 CD2 PHE A 10 2.771 -0.683 -2.095 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.305 -2.213 -0.388 1.00 0.00 C ATOM 171 CE2 PHE A 10 2.854 -0.349 -0.756 1.00 0.00 C ATOM 172 CZ PHE A 10 3.621 -1.116 0.098 1.00 0.00 C ATOM 0 H PHE A 10 3.237 0.045 -5.333 1.00 0.00 H new ATOM 0 HA PHE A 10 5.427 -1.594 -4.295 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.414 -1.784 -4.446 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.365 -3.225 -4.146 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.752 -3.400 -2.104 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.169 -0.081 -2.760 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.907 -2.813 0.278 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.320 0.510 -0.379 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.686 -0.859 1.145 1.00 0.00 H new ATOM 182 N GLY A 11 4.059 -1.976 -7.226 1.00 0.00 N ATOM 183 CA GLY A 11 4.179 -2.694 -8.480 1.00 0.00 C ATOM 184 C GLY A 11 3.087 -3.729 -8.660 1.00 0.00 C ATOM 185 O GLY A 11 2.488 -3.831 -9.730 1.00 0.00 O ATOM 0 H GLY A 11 3.453 -1.156 -7.257 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.143 -1.984 -9.307 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.151 -3.185 -8.523 1.00 0.00 H new ATOM 189 N THR A 12 2.826 -4.498 -7.607 1.00 0.00 N ATOM 190 CA THR A 12 1.798 -5.530 -7.648 1.00 0.00 C ATOM 191 C THR A 12 1.110 -5.660 -6.293 1.00 0.00 C ATOM 192 O THR A 12 1.412 -4.918 -5.359 1.00 0.00 O ATOM 193 CB THR A 12 2.408 -6.872 -8.056 1.00 0.00 C ATOM 194 OG1 THR A 12 3.767 -6.945 -7.662 1.00 0.00 O ATOM 195 CG2 THR A 12 2.348 -7.128 -9.546 1.00 0.00 C ATOM 0 H THR A 12 3.314 -4.425 -6.714 1.00 0.00 H new ATOM 0 HA THR A 12 1.053 -5.240 -8.389 1.00 0.00 H new ATOM 0 HB THR A 12 1.808 -7.628 -7.549 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.139 -7.811 -7.930 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.797 -8.096 -9.767 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.308 -7.127 -9.874 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.895 -6.346 -10.072 1.00 0.00 H new ATOM 203 N GLN A 13 0.183 -6.607 -6.193 1.00 0.00 N ATOM 204 CA GLN A 13 -0.546 -6.831 -4.950 1.00 0.00 C ATOM 205 C GLN A 13 0.332 -7.545 -3.927 1.00 0.00 C ATOM 206 O GLN A 13 0.343 -7.191 -2.748 1.00 0.00 O ATOM 207 CB GLN A 13 -1.809 -7.652 -5.216 1.00 0.00 C ATOM 208 CG GLN A 13 -2.844 -6.922 -6.055 1.00 0.00 C ATOM 209 CD GLN A 13 -3.875 -7.858 -6.654 1.00 0.00 C ATOM 210 OE1 GLN A 13 -3.616 -9.047 -6.842 1.00 0.00 O ATOM 211 NE2 GLN A 13 -5.054 -7.326 -6.957 1.00 0.00 N ATOM 0 H GLN A 13 -0.081 -7.230 -6.956 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.831 -5.860 -4.544 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.531 -8.577 -5.721 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.258 -7.932 -4.263 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.349 -6.179 -5.437 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.341 -6.381 -6.856 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.226 -6.336 -6.784 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.787 -7.908 -7.362 1.00 0.00 H new ATOM 220 N ARG A 14 1.065 -8.555 -4.386 1.00 0.00 N ATOM 221 CA ARG A 14 1.947 -9.323 -3.513 1.00 0.00 C ATOM 222 C ARG A 14 2.944 -8.413 -2.803 1.00 0.00 C ATOM 223 O ARG A 14 3.265 -8.620 -1.632 1.00 0.00 O ATOM 224 CB ARG A 14 2.693 -10.387 -4.317 1.00 0.00 C ATOM 225 CG ARG A 14 3.124 -11.587 -3.487 1.00 0.00 C ATOM 226 CD ARG A 14 4.500 -11.374 -2.874 1.00 0.00 C ATOM 227 NE ARG A 14 5.341 -12.563 -2.990 1.00 0.00 N ATOM 228 CZ ARG A 14 6.623 -12.602 -2.631 1.00 0.00 C ATOM 229 NH1 ARG A 14 7.213 -11.522 -2.133 1.00 0.00 N ATOM 230 NH2 ARG A 14 7.316 -13.723 -2.772 1.00 0.00 N ATOM 0 H ARG A 14 1.066 -8.861 -5.359 1.00 0.00 H new ATOM 0 HA ARG A 14 1.331 -9.812 -2.758 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.054 -10.729 -5.131 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.574 -9.935 -4.772 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.395 -11.764 -2.696 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.138 -12.479 -4.114 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.990 -10.534 -3.366 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.391 -11.108 -1.823 1.00 0.00 H new ATOM 0 HE ARG A 14 4.922 -13.413 -3.368 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.684 -10.657 -2.024 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.195 -11.558 -1.860 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.867 -14.555 -3.155 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.298 -13.754 -2.497 1.00 0.00 H new ATOM 244 N ALA A 15 3.433 -7.405 -3.518 1.00 0.00 N ATOM 245 CA ALA A 15 4.393 -6.464 -2.954 1.00 0.00 C ATOM 246 C ALA A 15 3.813 -5.752 -1.737 1.00 0.00 C ATOM 247 O ALA A 15 4.512 -5.518 -0.751 1.00 0.00 O ATOM 248 CB ALA A 15 4.823 -5.454 -4.008 1.00 0.00 C ATOM 0 H ALA A 15 3.180 -7.219 -4.489 1.00 0.00 H new ATOM 0 HA ALA A 15 5.269 -7.026 -2.628 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.540 -4.757 -3.573 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.286 -5.976 -4.845 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.951 -4.904 -4.362 1.00 0.00 H new ATOM 254 N VAL A 16 2.530 -5.410 -1.812 1.00 0.00 N ATOM 255 CA VAL A 16 1.854 -4.728 -0.715 1.00 0.00 C ATOM 256 C VAL A 16 1.495 -5.708 0.398 1.00 0.00 C ATOM 257 O VAL A 16 1.652 -5.402 1.581 1.00 0.00 O ATOM 258 CB VAL A 16 0.564 -4.004 -1.178 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.548 -2.577 -0.660 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.423 -4.016 -2.695 1.00 0.00 C ATOM 0 H VAL A 16 1.938 -5.595 -2.622 1.00 0.00 H new ATOM 0 HA VAL A 16 2.555 -3.982 -0.342 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.286 -4.546 -0.763 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.363 -2.080 -0.992 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.580 -2.585 0.429 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.415 -2.040 -1.045 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.493 -3.499 -2.979 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.279 -3.511 -3.144 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.383 -5.046 -3.049 1.00 0.00 H new ATOM 270 N ALA A 17 1.010 -6.884 0.012 1.00 0.00 N ATOM 271 CA ALA A 17 0.627 -7.908 0.977 1.00 0.00 C ATOM 272 C ALA A 17 1.779 -8.239 1.921 1.00 0.00 C ATOM 273 O ALA A 17 1.567 -8.500 3.106 1.00 0.00 O ATOM 274 CB ALA A 17 0.156 -9.163 0.252 1.00 0.00 C ATOM 0 H ALA A 17 0.873 -7.151 -0.963 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.194 -7.516 1.578 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.127 -9.921 0.983 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.704 -8.921 -0.372 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.962 -9.546 -0.374 1.00 0.00 H new ATOM 280 N LYS A 18 2.996 -8.225 1.391 1.00 0.00 N ATOM 281 CA LYS A 18 4.181 -8.522 2.189 1.00 0.00 C ATOM 282 C LYS A 18 4.566 -7.330 3.060 1.00 0.00 C ATOM 283 O LYS A 18 5.182 -7.493 4.114 1.00 0.00 O ATOM 284 CB LYS A 18 5.352 -8.903 1.280 1.00 0.00 C ATOM 285 CG LYS A 18 5.802 -7.776 0.363 1.00 0.00 C ATOM 286 CD LYS A 18 7.316 -7.744 0.225 1.00 0.00 C ATOM 287 CE LYS A 18 7.824 -6.326 0.017 1.00 0.00 C ATOM 288 NZ LYS A 18 9.246 -6.179 0.430 1.00 0.00 N ATOM 0 H LYS A 18 3.189 -8.011 0.412 1.00 0.00 H new ATOM 0 HA LYS A 18 3.946 -9.364 2.841 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.194 -9.216 1.898 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.066 -9.762 0.673 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.348 -7.902 -0.620 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.451 -6.822 0.757 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.773 -8.169 1.119 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.620 -8.368 -0.616 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.721 -6.054 -1.034 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.207 -5.632 0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.554 -5.198 0.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.341 -6.414 1.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.839 -6.822 -0.132 1.00 0.00 H new ATOM 302 N ALA A 19 4.201 -6.132 2.613 1.00 0.00 N ATOM 303 CA ALA A 19 4.510 -4.914 3.351 1.00 0.00 C ATOM 304 C ALA A 19 3.710 -4.834 4.647 1.00 0.00 C ATOM 305 O ALA A 19 4.279 -4.756 5.736 1.00 0.00 O ATOM 306 CB ALA A 19 4.240 -3.692 2.486 1.00 0.00 C ATOM 0 H ALA A 19 3.691 -5.980 1.743 1.00 0.00 H new ATOM 0 HA ALA A 19 5.568 -4.937 3.612 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.475 -2.789 3.049 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.862 -3.734 1.592 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.189 -3.676 2.196 1.00 0.00 H new ATOM 312 N LEU A 20 2.387 -4.849 4.520 1.00 0.00 N ATOM 313 CA LEU A 20 1.509 -4.774 5.681 1.00 0.00 C ATOM 314 C LEU A 20 1.384 -6.131 6.367 1.00 0.00 C ATOM 315 O LEU A 20 1.078 -6.211 7.557 1.00 0.00 O ATOM 316 CB LEU A 20 0.126 -4.268 5.264 1.00 0.00 C ATOM 317 CG LEU A 20 0.138 -3.086 4.292 1.00 0.00 C ATOM 318 CD1 LEU A 20 -1.234 -2.897 3.665 1.00 0.00 C ATOM 319 CD2 LEU A 20 0.579 -1.816 5.003 1.00 0.00 C ATOM 0 H LEU A 20 1.900 -4.912 3.626 1.00 0.00 H new ATOM 0 HA LEU A 20 1.949 -4.074 6.391 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.423 -5.091 4.806 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.424 -3.978 6.159 1.00 0.00 H new ATOM 0 HG LEU A 20 0.852 -3.301 3.497 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.206 -2.052 2.977 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.513 -3.799 3.121 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.968 -2.704 4.447 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.582 -0.986 4.297 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.111 -1.597 5.818 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.583 -1.954 5.405 1.00 0.00 H new ATOM 331 N GLY A 21 1.625 -7.199 5.611 1.00 0.00 N ATOM 332 CA GLY A 21 1.536 -8.535 6.170 1.00 0.00 C ATOM 333 C GLY A 21 0.199 -9.195 5.893 1.00 0.00 C ATOM 334 O GLY A 21 -0.257 -10.038 6.665 1.00 0.00 O ATOM 0 H GLY A 21 1.880 -7.162 4.624 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.334 -9.152 5.757 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.697 -8.486 7.247 1.00 0.00 H new ATOM 338 N ILE A 22 -0.432 -8.811 4.788 1.00 0.00 N ATOM 339 CA ILE A 22 -1.723 -9.371 4.411 1.00 0.00 C ATOM 340 C ILE A 22 -1.601 -10.241 3.166 1.00 0.00 C ATOM 341 O ILE A 22 -0.514 -10.396 2.610 1.00 0.00 O ATOM 342 CB ILE A 22 -2.762 -8.264 4.152 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.264 -7.313 3.061 1.00 0.00 C ATOM 344 CG2 ILE A 22 -3.057 -7.502 5.433 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.250 -6.217 2.719 1.00 0.00 C ATOM 0 H ILE A 22 -0.069 -8.114 4.138 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.059 -9.984 5.248 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.687 -8.728 3.809 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.327 -6.860 3.385 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.045 -7.888 2.161 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.793 -6.724 5.232 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.451 -8.189 6.182 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.139 -7.046 5.805 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.831 -5.581 1.939 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.180 -6.662 2.364 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.450 -5.618 3.607 1.00 0.00 H new ATOM 357 N SER A 23 -2.722 -10.804 2.731 1.00 0.00 N ATOM 358 CA SER A 23 -2.739 -11.659 1.550 1.00 0.00 C ATOM 359 C SER A 23 -3.139 -10.864 0.312 1.00 0.00 C ATOM 360 O SER A 23 -3.595 -9.724 0.412 1.00 0.00 O ATOM 361 CB SER A 23 -3.705 -12.828 1.754 1.00 0.00 C ATOM 362 OG SER A 23 -3.262 -13.679 2.797 1.00 0.00 O ATOM 0 H SER A 23 -3.631 -10.684 3.178 1.00 0.00 H new ATOM 0 HA SER A 23 -1.733 -12.051 1.400 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.699 -12.446 1.989 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.793 -13.397 0.829 1.00 0.00 H new ATOM 0 HG SER A 23 -3.897 -14.417 2.909 1.00 0.00 H new ATOM 368 N ASP A 24 -2.965 -11.471 -0.858 1.00 0.00 N ATOM 369 CA ASP A 24 -3.308 -10.819 -2.117 1.00 0.00 C ATOM 370 C ASP A 24 -4.781 -10.423 -2.143 1.00 0.00 C ATOM 371 O ASP A 24 -5.158 -9.436 -2.774 1.00 0.00 O ATOM 372 CB ASP A 24 -2.993 -11.744 -3.296 1.00 0.00 C ATOM 373 CG ASP A 24 -1.703 -11.368 -3.997 1.00 0.00 C ATOM 374 OD1 ASP A 24 -0.790 -10.847 -3.322 1.00 0.00 O ATOM 375 OD2 ASP A 24 -1.605 -11.593 -5.222 1.00 0.00 O ATOM 0 H ASP A 24 -2.588 -12.413 -0.960 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.708 -9.913 -2.204 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.923 -12.772 -2.939 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.815 -11.710 -4.011 1.00 0.00 H new ATOM 380 N ALA A 25 -5.609 -11.199 -1.450 1.00 0.00 N ATOM 381 CA ALA A 25 -7.041 -10.929 -1.393 1.00 0.00 C ATOM 382 C ALA A 25 -7.320 -9.602 -0.695 1.00 0.00 C ATOM 383 O ALA A 25 -8.134 -8.804 -1.159 1.00 0.00 O ATOM 384 CB ALA A 25 -7.764 -12.063 -0.684 1.00 0.00 C ATOM 0 H ALA A 25 -5.313 -12.019 -0.921 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.414 -10.859 -2.415 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.832 -11.848 -0.649 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.599 -12.994 -1.226 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.380 -12.161 0.331 1.00 0.00 H new ATOM 390 N ALA A 26 -6.639 -9.373 0.424 1.00 0.00 N ATOM 391 CA ALA A 26 -6.815 -8.143 1.187 1.00 0.00 C ATOM 392 C ALA A 26 -6.515 -6.917 0.330 1.00 0.00 C ATOM 393 O ALA A 26 -7.275 -5.949 0.326 1.00 0.00 O ATOM 394 CB ALA A 26 -5.924 -8.156 2.421 1.00 0.00 C ATOM 0 H ALA A 26 -5.961 -10.023 0.822 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.857 -8.087 1.503 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.065 -7.232 2.982 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.187 -9.006 3.051 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.881 -8.239 2.116 1.00 0.00 H new ATOM 400 N VAL A 27 -5.404 -6.968 -0.397 1.00 0.00 N ATOM 401 CA VAL A 27 -5.004 -5.863 -1.260 1.00 0.00 C ATOM 402 C VAL A 27 -5.958 -5.719 -2.441 1.00 0.00 C ATOM 403 O VAL A 27 -6.262 -4.608 -2.875 1.00 0.00 O ATOM 404 CB VAL A 27 -3.569 -6.055 -1.790 1.00 0.00 C ATOM 405 CG1 VAL A 27 -3.158 -4.886 -2.673 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.594 -6.229 -0.635 1.00 0.00 C ATOM 0 H VAL A 27 -4.765 -7.763 -0.406 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.039 -4.957 -0.655 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.546 -6.960 -2.397 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.142 -5.043 -3.035 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.839 -4.814 -3.521 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.198 -3.962 -2.096 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.586 -6.363 -1.027 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.621 -5.344 0.001 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.875 -7.105 -0.050 1.00 0.00 H new ATOM 416 N SER A 28 -6.425 -6.850 -2.959 1.00 0.00 N ATOM 417 CA SER A 28 -7.344 -6.847 -4.092 1.00 0.00 C ATOM 418 C SER A 28 -8.732 -6.383 -3.665 1.00 0.00 C ATOM 419 O SER A 28 -9.437 -5.720 -4.424 1.00 0.00 O ATOM 420 CB SER A 28 -7.427 -8.243 -4.711 1.00 0.00 C ATOM 421 OG SER A 28 -8.188 -8.226 -5.906 1.00 0.00 O ATOM 0 H SER A 28 -6.183 -7.779 -2.613 1.00 0.00 H new ATOM 0 HA SER A 28 -6.961 -6.149 -4.837 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.423 -8.612 -4.921 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.878 -8.934 -3.999 1.00 0.00 H new ATOM 0 HG SER A 28 -8.225 -9.130 -6.283 1.00 0.00 H new ATOM 427 N GLN A 29 -9.117 -6.736 -2.441 1.00 0.00 N ATOM 428 CA GLN A 29 -10.420 -6.355 -1.911 1.00 0.00 C ATOM 429 C GLN A 29 -10.500 -4.848 -1.676 1.00 0.00 C ATOM 430 O GLN A 29 -11.590 -4.288 -1.559 1.00 0.00 O ATOM 431 CB GLN A 29 -10.700 -7.099 -0.604 1.00 0.00 C ATOM 432 CG GLN A 29 -12.170 -7.388 -0.371 1.00 0.00 C ATOM 433 CD GLN A 29 -12.400 -8.708 0.340 1.00 0.00 C ATOM 434 OE1 GLN A 29 -12.110 -9.777 -0.200 1.00 0.00 O ATOM 435 NE2 GLN A 29 -12.920 -8.638 1.561 1.00 0.00 N ATOM 0 H GLN A 29 -8.545 -7.285 -1.799 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.174 -6.629 -2.649 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.150 -8.040 -0.607 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.318 -6.509 0.229 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.606 -6.581 0.218 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.690 -7.400 -1.329 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.145 -7.730 1.968 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.094 -9.492 2.091 1.00 0.00 H new ATOM 444 N TRP A 30 -9.345 -4.195 -1.604 1.00 0.00 N ATOM 445 CA TRP A 30 -9.291 -2.754 -1.380 1.00 0.00 C ATOM 446 C TRP A 30 -10.150 -2.006 -2.391 1.00 0.00 C ATOM 447 O TRP A 30 -10.810 -2.615 -3.235 1.00 0.00 O ATOM 448 CB TRP A 30 -7.845 -2.258 -1.468 1.00 0.00 C ATOM 449 CG TRP A 30 -7.044 -2.518 -0.227 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.505 -3.004 0.963 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.639 -2.300 -0.057 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.470 -3.104 1.862 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.316 -2.679 1.260 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.623 -1.827 -0.892 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -4.018 -2.595 1.759 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.336 -1.745 -0.393 1.00 0.00 C ATOM 457 CH2 TRP A 30 -3.044 -2.128 0.922 1.00 0.00 C ATOM 0 H TRP A 30 -8.432 -4.641 -1.698 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.683 -2.557 -0.382 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.355 -2.740 -2.314 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.849 -1.187 -1.670 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.531 -3.270 1.168 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.549 -3.440 2.822 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.839 -1.531 -1.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.789 -2.889 2.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.543 -1.379 -1.028 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.029 -2.053 1.282 1.00 0.00 H new ATOM 468 N LYS A 31 -10.140 -0.681 -2.297 1.00 0.00 N ATOM 469 CA LYS A 31 -10.920 0.157 -3.200 1.00 0.00 C ATOM 470 C LYS A 31 -10.210 1.480 -3.458 1.00 0.00 C ATOM 471 O LYS A 31 -9.016 1.609 -3.202 1.00 0.00 O ATOM 472 CB LYS A 31 -12.320 0.411 -2.614 1.00 0.00 C ATOM 473 CG LYS A 31 -12.970 -0.834 -2.035 1.00 0.00 C ATOM 474 CD LYS A 31 -14.300 -0.511 -1.386 1.00 0.00 C ATOM 475 CE LYS A 31 -14.850 -1.700 -0.608 1.00 0.00 C ATOM 476 NZ LYS A 31 -15.670 -2.596 -1.464 1.00 0.00 N ATOM 0 H LYS A 31 -9.600 -0.164 -1.604 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.024 -0.367 -4.150 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.247 1.169 -1.834 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -12.963 0.818 -3.394 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -13.118 -1.570 -2.825 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -12.304 -1.285 -1.299 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -14.181 0.339 -0.715 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -15.016 -0.214 -2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -14.023 -2.266 -0.179 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -15.455 -1.340 0.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -16.024 -3.391 -0.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -16.474 -2.064 -1.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -15.086 -2.961 -2.244 1.00 0.00 H new ATOM 490 N GLU A 32 -10.950 2.462 -3.966 1.00 0.00 N ATOM 491 CA GLU A 32 -10.380 3.777 -4.257 1.00 0.00 C ATOM 492 C GLU A 32 -9.600 4.316 -3.063 1.00 0.00 C ATOM 493 O GLU A 32 -8.675 5.113 -3.225 1.00 0.00 O ATOM 494 CB GLU A 32 -11.490 4.759 -4.642 1.00 0.00 C ATOM 495 CG GLU A 32 -11.460 5.162 -6.107 1.00 0.00 C ATOM 496 CD GLU A 32 -12.430 6.291 -6.420 1.00 0.00 C ATOM 497 OE1 GLU A 32 -13.640 6.023 -6.520 1.00 0.00 O ATOM 498 OE2 GLU A 32 -11.960 7.442 -6.566 1.00 0.00 O ATOM 0 H GLU A 32 -11.942 2.374 -4.185 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.690 3.667 -5.093 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.457 4.309 -4.417 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.403 5.654 -4.025 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.450 5.471 -6.375 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.703 4.297 -6.724 1.00 0.00 H new ATOM 505 N VAL A 33 -9.975 3.878 -1.863 1.00 0.00 N ATOM 506 CA VAL A 33 -9.302 4.319 -0.646 1.00 0.00 C ATOM 507 C VAL A 33 -9.048 3.144 0.294 1.00 0.00 C ATOM 508 O VAL A 33 -9.986 2.531 0.804 1.00 0.00 O ATOM 509 CB VAL A 33 -10.120 5.389 0.099 1.00 0.00 C ATOM 510 CG1 VAL A 33 -9.260 6.127 1.108 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.750 6.364 -0.884 1.00 0.00 C ATOM 0 H VAL A 33 -10.739 3.220 -1.709 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.350 4.753 -0.952 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.919 4.884 0.642 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.863 6.877 1.620 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.866 5.419 1.837 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.433 6.616 0.593 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -11.324 7.112 -0.337 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.967 6.857 -1.460 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.411 5.822 -1.560 1.00 0.00 H new ATOM 521 N ILE A 34 -7.774 2.833 0.517 1.00 0.00 N ATOM 522 CA ILE A 34 -7.398 1.728 1.393 1.00 0.00 C ATOM 523 C ILE A 34 -7.812 1.999 2.837 1.00 0.00 C ATOM 524 O ILE A 34 -8.058 3.143 3.216 1.00 0.00 O ATOM 525 CB ILE A 34 -5.878 1.467 1.349 1.00 0.00 C ATOM 526 CG1 ILE A 34 -5.109 2.693 1.837 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.443 1.094 -0.059 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.614 2.475 1.903 1.00 0.00 C ATOM 0 H ILE A 34 -6.985 3.330 0.103 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.924 0.846 1.027 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.653 0.632 2.013 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.318 3.532 1.173 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.473 2.971 2.826 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.368 0.913 -0.072 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.966 0.191 -0.374 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.682 1.909 -0.742 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.129 3.385 2.257 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.396 1.657 2.589 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.238 2.226 0.910 1.00 0.00 H new ATOM 540 N PRO A 35 -7.892 0.944 3.668 1.00 0.00 N ATOM 541 CA PRO A 35 -8.276 1.079 5.078 1.00 0.00 C ATOM 542 C PRO A 35 -7.432 2.116 5.811 1.00 0.00 C ATOM 543 O PRO A 35 -6.365 2.511 5.338 1.00 0.00 O ATOM 544 CB PRO A 35 -8.023 -0.319 5.651 1.00 0.00 C ATOM 545 CG PRO A 35 -8.134 -1.232 4.481 1.00 0.00 C ATOM 546 CD PRO A 35 -7.612 -0.457 3.303 1.00 0.00 C ATOM 0 HA PRO A 35 -9.305 1.420 5.189 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -7.038 -0.385 6.113 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.754 -0.570 6.420 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.554 -2.141 4.639 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -9.168 -1.537 4.321 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.546 -0.627 3.150 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -8.116 -0.741 2.379 1.00 0.00 H new ATOM 554 N GLU A 36 -7.916 2.555 6.969 1.00 0.00 N ATOM 555 CA GLU A 36 -7.207 3.549 7.767 1.00 0.00 C ATOM 556 C GLU A 36 -5.975 2.940 8.433 1.00 0.00 C ATOM 557 O GLU A 36 -4.982 3.629 8.666 1.00 0.00 O ATOM 558 CB GLU A 36 -8.137 4.135 8.830 1.00 0.00 C ATOM 559 CG GLU A 36 -7.486 5.212 9.682 1.00 0.00 C ATOM 560 CD GLU A 36 -8.099 5.310 11.066 1.00 0.00 C ATOM 561 OE1 GLU A 36 -9.260 4.879 11.233 1.00 0.00 O ATOM 562 OE2 GLU A 36 -7.419 5.817 11.983 1.00 0.00 O ATOM 0 H GLU A 36 -8.796 2.238 7.375 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.878 4.346 7.099 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.017 4.553 8.340 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.485 3.331 9.479 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.420 5.002 9.775 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.579 6.174 9.178 1.00 0.00 H new ATOM 569 N LYS A 37 -6.048 1.649 8.740 1.00 0.00 N ATOM 570 CA LYS A 37 -4.938 0.955 9.383 1.00 0.00 C ATOM 571 C LYS A 37 -3.925 0.464 8.355 1.00 0.00 C ATOM 572 O LYS A 37 -2.755 0.258 8.677 1.00 0.00 O ATOM 573 CB LYS A 37 -5.455 -0.223 10.211 1.00 0.00 C ATOM 574 CG LYS A 37 -5.753 0.135 11.659 1.00 0.00 C ATOM 575 CD LYS A 37 -6.626 -0.915 12.323 1.00 0.00 C ATOM 576 CE LYS A 37 -7.566 -0.292 13.343 1.00 0.00 C ATOM 577 NZ LYS A 37 -8.354 0.827 12.760 1.00 0.00 N ATOM 0 H LYS A 37 -6.862 1.063 8.554 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.438 1.664 10.043 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.362 -0.612 9.748 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.716 -1.024 10.188 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.818 0.234 12.210 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.252 1.103 11.700 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.206 -1.440 11.564 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.996 -1.657 12.813 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.245 -1.055 13.724 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.989 0.074 14.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.281 0.880 13.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.843 1.722 12.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.490 0.663 11.742 1.00 0.00 H new ATOM 591 N ASP A 38 -4.375 0.286 7.118 1.00 0.00 N ATOM 592 CA ASP A 38 -3.492 -0.170 6.053 1.00 0.00 C ATOM 593 C ASP A 38 -2.662 0.993 5.529 1.00 0.00 C ATOM 594 O ASP A 38 -1.446 0.882 5.373 1.00 0.00 O ATOM 595 CB ASP A 38 -4.302 -0.794 4.914 1.00 0.00 C ATOM 596 CG ASP A 38 -4.983 -2.084 5.328 1.00 0.00 C ATOM 597 OD1 ASP A 38 -5.195 -2.281 6.543 1.00 0.00 O ATOM 598 OD2 ASP A 38 -5.305 -2.897 4.435 1.00 0.00 O ATOM 0 H ASP A 38 -5.340 0.449 6.830 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.823 -0.929 6.458 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.054 -0.082 4.574 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.643 -0.989 4.068 1.00 0.00 H new ATOM 603 N ALA A 39 -3.327 2.113 5.275 1.00 0.00 N ATOM 604 CA ALA A 39 -2.653 3.306 4.785 1.00 0.00 C ATOM 605 C ALA A 39 -1.608 3.792 5.785 1.00 0.00 C ATOM 606 O ALA A 39 -0.651 4.472 5.414 1.00 0.00 O ATOM 607 CB ALA A 39 -3.665 4.406 4.503 1.00 0.00 C ATOM 0 H ALA A 39 -4.334 2.219 5.401 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.142 3.051 3.856 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.147 5.292 4.137 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.374 4.063 3.749 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.200 4.652 5.420 1.00 0.00 H new ATOM 613 N TYR A 40 -1.801 3.444 7.056 1.00 0.00 N ATOM 614 CA TYR A 40 -0.875 3.850 8.107 1.00 0.00 C ATOM 615 C TYR A 40 0.476 3.156 7.950 1.00 0.00 C ATOM 616 O TYR A 40 1.515 3.810 7.872 1.00 0.00 O ATOM 617 CB TYR A 40 -1.469 3.531 9.481 1.00 0.00 C ATOM 618 CG TYR A 40 -0.541 3.847 10.632 1.00 0.00 C ATOM 619 CD1 TYR A 40 0.106 5.072 10.710 1.00 0.00 C ATOM 620 CD2 TYR A 40 -0.311 2.917 11.638 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.956 5.365 11.758 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.537 3.202 12.691 1.00 0.00 C ATOM 623 CZ TYR A 40 1.167 4.428 12.747 1.00 0.00 C ATOM 624 OH TYR A 40 2.012 4.716 13.795 1.00 0.00 O ATOM 0 H TYR A 40 -2.589 2.883 7.381 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.717 4.925 8.022 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.394 4.094 9.607 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.731 2.474 9.517 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.058 5.809 9.938 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.803 1.956 11.596 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.453 6.323 11.803 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.706 2.469 13.466 1.00 0.00 H new ATOM 0 HH TYR A 40 2.049 3.950 14.405 1.00 0.00 H new ATOM 634 N ARG A 41 0.455 1.827 7.911 1.00 0.00 N ATOM 635 CA ARG A 41 1.677 1.043 7.772 1.00 0.00 C ATOM 636 C ARG A 41 2.467 1.449 6.528 1.00 0.00 C ATOM 637 O ARG A 41 3.673 1.212 6.445 1.00 0.00 O ATOM 638 CB ARG A 41 1.343 -0.450 7.713 1.00 0.00 C ATOM 639 CG ARG A 41 1.183 -1.092 9.082 1.00 0.00 C ATOM 640 CD ARG A 41 -0.075 -1.945 9.156 1.00 0.00 C ATOM 641 NE ARG A 41 0.040 -3.002 10.157 1.00 0.00 N ATOM 642 CZ ARG A 41 -0.020 -2.791 11.470 1.00 0.00 C ATOM 643 NH1 ARG A 41 -0.192 -1.563 11.943 1.00 0.00 N ATOM 644 NH2 ARG A 41 0.093 -3.810 12.312 1.00 0.00 N ATOM 0 H ARG A 41 -0.397 1.270 7.974 1.00 0.00 H new ATOM 0 HA ARG A 41 2.299 1.241 8.645 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.421 -0.586 7.147 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.131 -0.969 7.167 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.055 -1.709 9.300 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.143 -0.316 9.846 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.929 -1.311 9.394 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.270 -2.389 8.180 1.00 0.00 H new ATOM 0 HE ARG A 41 0.174 -3.959 9.831 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.279 -0.776 11.300 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.237 -1.406 12.950 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.226 -4.756 11.953 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.047 -3.648 13.318 1.00 0.00 H new ATOM 658 N LEU A 42 1.786 2.056 5.560 1.00 0.00 N ATOM 659 CA LEU A 42 2.432 2.486 4.323 1.00 0.00 C ATOM 660 C LEU A 42 3.663 3.345 4.608 1.00 0.00 C ATOM 661 O LEU A 42 4.770 3.021 4.180 1.00 0.00 O ATOM 662 CB LEU A 42 1.448 3.272 3.453 1.00 0.00 C ATOM 663 CG LEU A 42 0.256 2.469 2.927 1.00 0.00 C ATOM 664 CD1 LEU A 42 -0.565 3.312 1.962 1.00 0.00 C ATOM 665 CD2 LEU A 42 0.731 1.191 2.252 1.00 0.00 C ATOM 0 H LEU A 42 0.788 2.261 5.608 1.00 0.00 H new ATOM 0 HA LEU A 42 2.752 1.591 3.790 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.070 4.115 4.031 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.990 3.686 2.603 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.378 2.195 3.770 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.409 2.728 1.596 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.934 4.199 2.477 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.059 3.614 1.121 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.130 0.632 1.884 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.385 1.442 1.417 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.279 0.582 2.971 1.00 0.00 H new ATOM 677 N GLU A 43 3.458 4.444 5.326 1.00 0.00 N ATOM 678 CA GLU A 43 4.548 5.356 5.663 1.00 0.00 C ATOM 679 C GLU A 43 5.704 4.624 6.341 1.00 0.00 C ATOM 680 O GLU A 43 6.844 5.088 6.312 1.00 0.00 O ATOM 681 CB GLU A 43 4.038 6.476 6.572 1.00 0.00 C ATOM 682 CG GLU A 43 3.259 7.551 5.832 1.00 0.00 C ATOM 683 CD GLU A 43 3.770 8.949 6.123 1.00 0.00 C ATOM 684 OE1 GLU A 43 5.004 9.147 6.103 1.00 0.00 O ATOM 685 OE2 GLU A 43 2.938 9.846 6.372 1.00 0.00 O ATOM 0 H GLU A 43 2.547 4.726 5.687 1.00 0.00 H new ATOM 0 HA GLU A 43 4.920 5.784 4.732 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.402 6.044 7.345 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.886 6.937 7.078 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.317 7.363 4.760 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.207 7.488 6.110 1.00 0.00 H new ATOM 692 N ILE A 44 5.408 3.482 6.954 1.00 0.00 N ATOM 693 CA ILE A 44 6.430 2.699 7.639 1.00 0.00 C ATOM 694 C ILE A 44 7.147 1.758 6.676 1.00 0.00 C ATOM 695 O ILE A 44 8.378 1.722 6.630 1.00 0.00 O ATOM 696 CB ILE A 44 5.828 1.875 8.790 1.00 0.00 C ATOM 697 CG1 ILE A 44 4.957 2.775 9.677 1.00 0.00 C ATOM 698 CG2 ILE A 44 6.938 1.210 9.595 1.00 0.00 C ATOM 699 CD1 ILE A 44 4.878 2.331 11.122 1.00 0.00 C ATOM 0 H ILE A 44 4.472 3.079 6.990 1.00 0.00 H new ATOM 0 HA ILE A 44 7.149 3.410 8.046 1.00 0.00 H new ATOM 0 HB ILE A 44 5.195 1.089 8.379 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.350 3.791 9.642 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.949 2.808 9.263 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.501 0.629 10.407 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.513 0.550 8.946 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.595 1.975 10.009 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.244 3.020 11.680 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.455 1.328 11.172 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.878 2.325 11.556 1.00 0.00 H new ATOM 711 N VAL A 45 6.372 0.993 5.916 1.00 0.00 N ATOM 712 CA VAL A 45 6.931 0.045 4.961 1.00 0.00 C ATOM 713 C VAL A 45 7.548 0.758 3.762 1.00 0.00 C ATOM 714 O VAL A 45 8.628 0.396 3.295 1.00 0.00 O ATOM 715 CB VAL A 45 5.855 -0.954 4.479 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.110 -0.438 3.254 1.00 0.00 C ATOM 717 CG2 VAL A 45 6.477 -2.313 4.200 1.00 0.00 C ATOM 0 H VAL A 45 5.353 1.011 5.943 1.00 0.00 H new ATOM 0 HA VAL A 45 7.718 -0.505 5.477 1.00 0.00 H new ATOM 0 HB VAL A 45 5.124 -1.062 5.280 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.363 -1.170 2.947 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.617 0.503 3.498 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.816 -0.278 2.439 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.705 -3.004 3.862 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.239 -2.213 3.427 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.934 -2.698 5.112 1.00 0.00 H new ATOM 727 N THR A 46 6.845 1.769 3.267 1.00 0.00 N ATOM 728 CA THR A 46 7.304 2.536 2.119 1.00 0.00 C ATOM 729 C THR A 46 8.356 3.576 2.511 1.00 0.00 C ATOM 730 O THR A 46 8.802 4.358 1.672 1.00 0.00 O ATOM 731 CB THR A 46 6.113 3.227 1.459 1.00 0.00 C ATOM 732 OG1 THR A 46 5.668 4.319 2.244 1.00 0.00 O ATOM 733 CG2 THR A 46 4.933 2.306 1.237 1.00 0.00 C ATOM 0 H THR A 46 5.950 2.077 3.646 1.00 0.00 H new ATOM 0 HA THR A 46 7.771 1.844 1.418 1.00 0.00 H new ATOM 0 HB THR A 46 6.476 3.563 0.488 1.00 0.00 H new ATOM 0 HG1 THR A 46 5.632 4.051 3.186 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.122 2.861 0.765 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.232 1.481 0.591 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.594 1.912 2.195 1.00 0.00 H new ATOM 741 N ALA A 47 8.754 3.581 3.782 1.00 0.00 N ATOM 742 CA ALA A 47 9.753 4.529 4.261 1.00 0.00 C ATOM 743 C ALA A 47 9.259 5.965 4.130 1.00 0.00 C ATOM 744 O ALA A 47 10.049 6.888 3.941 1.00 0.00 O ATOM 745 CB ALA A 47 11.058 4.347 3.502 1.00 0.00 C ATOM 0 H ALA A 47 8.401 2.942 4.494 1.00 0.00 H new ATOM 0 HA ALA A 47 9.928 4.330 5.318 1.00 0.00 H new ATOM 0 HB1 ALA A 47 11.795 5.061 3.869 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.428 3.333 3.653 1.00 0.00 H new ATOM 0 HB3 ALA A 47 10.887 4.517 2.439 1.00 0.00 H new ATOM 751 N GLY A 48 7.947 6.144 4.233 1.00 0.00 N ATOM 752 CA GLY A 48 7.369 7.470 4.124 1.00 0.00 C ATOM 753 C GLY A 48 7.213 7.919 2.685 1.00 0.00 C ATOM 754 O GLY A 48 7.219 9.116 2.397 1.00 0.00 O ATOM 0 H GLY A 48 7.273 5.394 4.390 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.394 7.479 4.612 1.00 0.00 H new ATOM 0 HA3 GLY A 48 7.999 8.182 4.657 1.00 0.00 H new ATOM 758 N ALA A 49 7.068 6.957 1.778 1.00 0.00 N ATOM 759 CA ALA A 49 6.908 7.263 0.362 1.00 0.00 C ATOM 760 C ALA A 49 5.673 8.126 0.128 1.00 0.00 C ATOM 761 O ALA A 49 5.744 9.165 -0.527 1.00 0.00 O ATOM 762 CB ALA A 49 6.820 5.978 -0.449 1.00 0.00 C ATOM 0 H ALA A 49 7.058 5.961 1.999 1.00 0.00 H new ATOM 0 HA ALA A 49 7.782 7.826 0.033 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.701 6.222 -1.505 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.732 5.398 -0.311 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.964 5.393 -0.113 1.00 0.00 H new ATOM 768 N LEU A 50 4.541 7.687 0.668 1.00 0.00 N ATOM 769 CA LEU A 50 3.289 8.419 0.521 1.00 0.00 C ATOM 770 C LEU A 50 3.003 9.256 1.764 1.00 0.00 C ATOM 771 O LEU A 50 3.800 9.280 2.702 1.00 0.00 O ATOM 772 CB LEU A 50 2.134 7.448 0.267 1.00 0.00 C ATOM 773 CG LEU A 50 1.954 7.023 -1.192 1.00 0.00 C ATOM 774 CD1 LEU A 50 2.620 5.677 -1.445 1.00 0.00 C ATOM 775 CD2 LEU A 50 0.477 6.963 -1.554 1.00 0.00 C ATOM 0 H LEU A 50 4.465 6.827 1.212 1.00 0.00 H new ATOM 0 HA LEU A 50 3.384 9.089 -0.333 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.290 6.555 0.873 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.209 7.910 0.612 1.00 0.00 H new ATOM 0 HG LEU A 50 2.434 7.768 -1.826 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.481 5.392 -2.488 1.00 0.00 H new ATOM 0 HD12 LEU A 50 3.686 5.752 -1.228 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.171 4.922 -0.800 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.370 6.659 -2.595 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.026 6.240 -0.911 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.028 7.946 -1.415 1.00 0.00 H new ATOM 787 N LYS A 51 1.864 9.940 1.764 1.00 0.00 N ATOM 788 CA LYS A 51 1.478 10.778 2.894 1.00 0.00 C ATOM 789 C LYS A 51 0.161 10.301 3.500 1.00 0.00 C ATOM 790 O LYS A 51 -0.911 10.539 2.944 1.00 0.00 O ATOM 791 CB LYS A 51 1.352 12.238 2.454 1.00 0.00 C ATOM 792 CG LYS A 51 0.466 12.431 1.232 1.00 0.00 C ATOM 793 CD LYS A 51 1.259 12.946 0.041 1.00 0.00 C ATOM 794 CE LYS A 51 1.329 14.464 0.034 1.00 0.00 C ATOM 795 NZ LYS A 51 0.021 15.079 -0.326 1.00 0.00 N ATOM 0 H LYS A 51 1.193 9.931 0.996 1.00 0.00 H new ATOM 0 HA LYS A 51 2.256 10.701 3.654 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.950 12.824 3.280 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.346 12.631 2.238 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.008 11.484 0.972 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.333 13.133 1.469 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.268 12.534 0.069 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.798 12.598 -0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.638 14.818 1.018 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.090 14.789 -0.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.170 16.066 -0.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.408 14.548 -1.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.613 15.053 0.498 1.00 0.00 H new ATOM 809 N TYR A 52 0.251 9.630 4.643 1.00 0.00 N ATOM 810 CA TYR A 52 -0.933 9.123 5.326 1.00 0.00 C ATOM 811 C TYR A 52 -1.734 10.263 5.945 1.00 0.00 C ATOM 812 O TYR A 52 -1.258 10.952 6.849 1.00 0.00 O ATOM 813 CB TYR A 52 -0.530 8.114 6.409 1.00 0.00 C ATOM 814 CG TYR A 52 -1.669 7.685 7.310 1.00 0.00 C ATOM 815 CD1 TYR A 52 -2.963 7.538 6.816 1.00 0.00 C ATOM 816 CD2 TYR A 52 -1.450 7.423 8.656 1.00 0.00 C ATOM 817 CE1 TYR A 52 -3.999 7.145 7.640 1.00 0.00 C ATOM 818 CE2 TYR A 52 -2.481 7.028 9.484 1.00 0.00 C ATOM 819 CZ TYR A 52 -3.753 6.890 8.972 1.00 0.00 C ATOM 820 OH TYR A 52 -4.784 6.498 9.795 1.00 0.00 O ATOM 0 H TYR A 52 1.131 9.425 5.116 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.562 8.622 4.590 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.109 7.231 5.929 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.259 8.551 7.022 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.159 7.734 5.772 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -0.455 7.530 9.062 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.997 7.038 7.243 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -2.292 6.828 10.528 1.00 0.00 H new ATOM 0 HH TYR A 52 -4.443 6.358 10.703 1.00 0.00 H new ATOM 830 N GLN A 53 -2.952 10.455 5.454 1.00 0.00 N ATOM 831 CA GLN A 53 -3.823 11.510 5.961 1.00 0.00 C ATOM 832 C GLN A 53 -5.149 10.932 6.435 1.00 0.00 C ATOM 833 O GLN A 53 -5.769 10.126 5.742 1.00 0.00 O ATOM 834 CB GLN A 53 -4.066 12.564 4.880 1.00 0.00 C ATOM 835 CG GLN A 53 -3.060 13.704 4.901 1.00 0.00 C ATOM 836 CD GLN A 53 -3.294 14.710 3.792 1.00 0.00 C ATOM 837 OE1 GLN A 53 -4.332 15.369 3.744 1.00 0.00 O ATOM 838 NE2 GLN A 53 -2.326 14.832 2.891 1.00 0.00 N ATOM 0 H GLN A 53 -3.360 9.895 4.706 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.328 11.982 6.810 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.036 12.083 3.902 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.069 12.974 5.003 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.113 14.212 5.864 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.053 13.297 4.810 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.482 14.265 2.970 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.427 15.493 2.120 1.00 0.00 H new ATOM 847 N GLU A 54 -5.581 11.348 7.621 1.00 0.00 N ATOM 848 CA GLU A 54 -6.836 10.868 8.191 1.00 0.00 C ATOM 849 C GLU A 54 -8.010 11.758 7.783 1.00 0.00 C ATOM 850 O GLU A 54 -9.016 11.827 8.487 1.00 0.00 O ATOM 851 CB GLU A 54 -6.737 10.810 9.717 1.00 0.00 C ATOM 852 CG GLU A 54 -6.183 12.081 10.340 1.00 0.00 C ATOM 853 CD GLU A 54 -6.505 12.195 11.816 1.00 0.00 C ATOM 854 OE1 GLU A 54 -6.313 11.198 12.544 1.00 0.00 O ATOM 855 OE2 GLU A 54 -6.951 13.280 12.245 1.00 0.00 O ATOM 0 H GLU A 54 -5.081 12.017 8.207 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.016 9.866 7.801 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.727 10.615 10.130 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.102 9.970 10.000 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.102 12.106 10.205 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -6.590 12.946 9.815 1.00 0.00 H new ATOM 862 N ASN A 55 -7.880 12.429 6.641 1.00 0.00 N ATOM 863 CA ASN A 55 -8.938 13.305 6.151 1.00 0.00 C ATOM 864 C ASN A 55 -10.110 12.486 5.634 1.00 0.00 C ATOM 865 O ASN A 55 -11.150 12.388 6.291 1.00 0.00 O ATOM 866 CB ASN A 55 -8.406 14.214 5.042 1.00 0.00 C ATOM 867 CG ASN A 55 -7.632 15.397 5.588 1.00 0.00 C ATOM 868 OD1 ASN A 55 -6.525 15.244 6.106 1.00 0.00 O ATOM 869 ND2 ASN A 55 -8.211 16.587 5.476 1.00 0.00 N ATOM 0 H ASN A 55 -7.056 12.383 6.041 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.282 13.924 6.980 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -7.762 13.636 4.380 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.240 14.575 4.440 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -7.737 17.420 5.826 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -9.129 16.668 5.040 1.00 0.00 H new ATOM 876 N ALA A 56 -9.946 11.892 4.459 1.00 0.00 N ATOM 877 CA ALA A 56 -10.990 11.072 3.860 1.00 0.00 C ATOM 878 C ALA A 56 -11.310 9.865 4.739 1.00 0.00 C ATOM 879 O ALA A 56 -12.360 9.246 4.601 1.00 0.00 O ATOM 880 CB ALA A 56 -10.570 10.618 2.470 1.00 0.00 C ATOM 0 H ALA A 56 -9.096 11.964 3.900 1.00 0.00 H new ATOM 0 HA ALA A 56 -11.892 11.678 3.776 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -11.359 10.006 2.033 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -10.396 11.490 1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.653 10.032 2.540 1.00 0.00 H new ATOM 886 N TYR A 57 -10.390 9.537 5.646 1.00 0.00 N ATOM 887 CA TYR A 57 -10.570 8.406 6.547 1.00 0.00 C ATOM 888 C TYR A 57 -11.490 8.771 7.717 1.00 0.00 C ATOM 889 O TYR A 57 -11.970 7.893 8.430 1.00 0.00 O ATOM 890 CB TYR A 57 -9.222 7.927 7.070 1.00 0.00 C ATOM 891 CG TYR A 57 -8.332 7.347 5.995 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.849 6.499 5.024 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.976 7.649 5.947 1.00 0.00 C ATOM 894 CE1 TYR A 57 -8.042 5.966 4.038 1.00 0.00 C ATOM 895 CE2 TYR A 57 -6.163 7.119 4.963 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.701 6.279 4.011 1.00 0.00 C ATOM 897 OH TYR A 57 -5.895 5.747 3.028 1.00 0.00 O ATOM 0 H TYR A 57 -9.513 10.041 5.774 1.00 0.00 H new ATOM 0 HA TYR A 57 -11.040 7.600 5.984 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.708 8.762 7.545 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.387 7.174 7.840 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.900 6.252 5.040 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.551 8.308 6.690 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -8.460 5.307 3.292 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.111 7.362 4.940 1.00 0.00 H new ATOM 0 HH TYR A 57 -6.453 5.378 2.312 1.00 0.00 H new ATOM 907 N ARG A 58 -11.720 10.068 7.910 1.00 0.00 N ATOM 908 CA ARG A 58 -12.570 10.536 8.992 1.00 0.00 C ATOM 909 C ARG A 58 -14.040 10.402 8.613 1.00 0.00 C ATOM 910 O ARG A 58 -14.380 9.855 7.561 1.00 0.00 O ATOM 911 CB ARG A 58 -12.250 11.993 9.334 1.00 0.00 C ATOM 912 CG ARG A 58 -11.340 12.147 10.541 1.00 0.00 C ATOM 913 CD ARG A 58 -11.050 13.609 10.836 1.00 0.00 C ATOM 914 NE ARG A 58 -12.030 14.187 11.754 1.00 0.00 N ATOM 915 CZ ARG A 58 -12.190 15.496 11.941 1.00 0.00 C ATOM 916 NH1 ARG A 58 -11.440 16.364 11.275 1.00 0.00 N ATOM 917 NH2 ARG A 58 -13.100 15.937 12.793 1.00 0.00 N ATOM 0 H ARG A 58 -11.328 10.810 7.330 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.376 9.918 9.869 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.779 12.465 8.472 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -13.182 12.527 9.521 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.806 11.685 11.411 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.404 11.618 10.362 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -10.052 13.701 11.265 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -11.049 14.174 9.904 1.00 0.00 H new ATOM 0 HE ARG A 58 -12.626 13.550 12.282 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -10.737 16.030 10.616 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -11.567 17.365 11.422 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -13.680 15.275 13.308 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.222 16.940 12.936 1.00 0.00 H new