USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 397 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 16 CYS SG : rot -64:sc= -0.485 USER MOD Set 1.2: A 34 CYS SG : rot -147:sc= 2.17 USER MOD Set 1.3: A 38 TYR OH : rot -116:sc= 0.165 USER MOD Set 1.4: A 43 CYS SG : rot -123:sc= 1.14! USER MOD Set 2.1: A 8 CYS SG : rot -178:sc= -2.21! USER MOD Set 2.2: A 15 TYR OH : rot 109:sc= -3.43! USER MOD Set 2.3: A 21 CYS SG : rot 21:sc= 1.81 USER MOD Single : A 1 ARG N :NH3+ 180:sc= -0.199 (180deg=-0.199) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -2.9! K(o=-2.9!,f=-3.7) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -161:sc= -0.175 (180deg=-0.735) USER MOD Single : A 11 GLN : amide:sc= -2.96! C(o=-3!,f=-3.7!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -2.07 X(o=-2.1,f=-2) USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= -1.31! (180deg=-1.57!) USER MOD Single : A 28 GLN : amide:sc= -1.45! C(o=-1.5!,f=-5.4!) USER MOD Single : A 29 THR OG1 : rot 83:sc= 0.8 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 28:sc= 0.908 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.121 13.961 -11.524 1.00 0.00 N ATOM 2 CA ARG A 1 3.966 15.326 -12.103 1.00 0.00 C ATOM 3 C ARG A 1 2.520 15.547 -12.559 1.00 0.00 C ATOM 4 O ARG A 1 2.166 16.604 -13.042 1.00 0.00 O ATOM 5 CB ARG A 1 4.917 15.359 -13.300 1.00 0.00 C ATOM 6 CG ARG A 1 5.016 16.789 -13.835 1.00 0.00 C ATOM 7 CD ARG A 1 5.588 16.765 -15.254 1.00 0.00 C ATOM 8 NE ARG A 1 7.010 17.179 -15.102 1.00 0.00 N ATOM 9 CZ ARG A 1 7.741 17.403 -16.160 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.701 18.569 -16.745 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.512 16.462 -16.632 1.00 0.00 N ATOM 0 H1 ARG A 1 5.106 13.823 -11.219 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.487 13.857 -10.706 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.879 13.249 -12.243 1.00 0.00 H new ATOM 0 HA ARG A 1 4.194 16.109 -11.380 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.903 15.001 -13.004 1.00 0.00 H new ATOM 0 HB3 ARG A 1 4.557 14.691 -14.082 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.032 17.257 -13.836 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.653 17.389 -13.185 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.511 15.771 -15.694 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.046 17.447 -15.910 1.00 0.00 H new ATOM 0 HE ARG A 1 7.413 17.288 -14.171 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.099 19.305 -16.375 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.272 18.745 -17.572 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.544 15.551 -16.174 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.083 16.637 -17.459 1.00 0.00 H new ATOM 27 N LYS A 2 1.682 14.558 -12.406 1.00 0.00 N ATOM 28 CA LYS A 2 0.261 14.712 -12.830 1.00 0.00 C ATOM 29 C LYS A 2 -0.661 14.695 -11.608 1.00 0.00 C ATOM 30 O LYS A 2 -1.864 14.823 -11.725 1.00 0.00 O ATOM 31 CB LYS A 2 -0.017 13.508 -13.729 1.00 0.00 C ATOM 32 CG LYS A 2 0.165 13.910 -15.195 1.00 0.00 C ATOM 33 CD LYS A 2 1.297 13.088 -15.813 1.00 0.00 C ATOM 34 CE LYS A 2 1.999 13.916 -16.892 1.00 0.00 C ATOM 35 NZ LYS A 2 3.177 13.100 -17.297 1.00 0.00 N ATOM 0 H LYS A 2 1.920 13.650 -12.006 1.00 0.00 H new ATOM 0 HA LYS A 2 0.084 15.655 -13.347 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.659 12.691 -13.479 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.031 13.145 -13.564 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.761 13.745 -15.746 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.393 14.974 -15.266 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.010 12.795 -15.043 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.900 12.170 -16.245 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.338 14.103 -17.739 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.306 14.888 -16.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.710 13.602 -18.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.791 12.944 -16.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.854 12.183 -17.666 1.00 0.00 H new ATOM 49 N GLY A 3 -0.108 14.538 -10.436 1.00 0.00 N ATOM 50 CA GLY A 3 -0.955 14.513 -9.210 1.00 0.00 C ATOM 51 C GLY A 3 -0.062 14.557 -7.969 1.00 0.00 C ATOM 52 O GLY A 3 1.090 14.937 -8.034 1.00 0.00 O ATOM 0 H GLY A 3 0.893 14.426 -10.275 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.637 15.363 -9.210 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.568 13.612 -9.198 1.00 0.00 H new ATOM 56 N HIS A 4 -0.586 14.172 -6.836 1.00 0.00 N ATOM 57 CA HIS A 4 0.234 14.191 -5.591 1.00 0.00 C ATOM 58 C HIS A 4 -0.579 13.652 -4.412 1.00 0.00 C ATOM 59 O HIS A 4 -1.353 14.364 -3.802 1.00 0.00 O ATOM 60 CB HIS A 4 0.584 15.664 -5.372 1.00 0.00 C ATOM 61 CG HIS A 4 -0.679 16.476 -5.313 1.00 0.00 C ATOM 62 ND1 HIS A 4 -1.335 16.907 -6.456 1.00 0.00 N ATOM 63 CD2 HIS A 4 -1.421 16.943 -4.256 1.00 0.00 C ATOM 64 CE1 HIS A 4 -2.419 17.600 -6.064 1.00 0.00 C ATOM 65 NE2 HIS A 4 -2.520 17.652 -4.733 1.00 0.00 N ATOM 0 H HIS A 4 -1.545 13.846 -6.719 1.00 0.00 H new ATOM 0 HA HIS A 4 1.124 13.567 -5.673 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.148 15.781 -4.446 1.00 0.00 H new ATOM 0 HB3 HIS A 4 1.221 16.021 -6.181 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.188 16.784 -3.214 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.122 18.059 -6.743 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.246 18.112 -4.184 1.00 0.00 H new ATOM 73 N PHE A 5 -0.412 12.399 -4.086 1.00 0.00 N ATOM 74 CA PHE A 5 -1.176 11.816 -2.946 1.00 0.00 C ATOM 75 C PHE A 5 -0.249 11.597 -1.746 1.00 0.00 C ATOM 76 O PHE A 5 0.657 12.369 -1.502 1.00 0.00 O ATOM 77 CB PHE A 5 -1.707 10.480 -3.469 1.00 0.00 C ATOM 78 CG PHE A 5 -2.425 10.703 -4.778 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.501 11.598 -4.842 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.017 10.017 -5.926 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.167 11.805 -6.054 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.683 10.224 -7.140 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.758 11.119 -7.204 1.00 0.00 C ATOM 0 H PHE A 5 0.220 11.754 -4.560 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.981 12.469 -2.608 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.884 9.779 -3.608 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.385 10.036 -2.741 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.816 12.128 -3.955 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.188 9.327 -5.876 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.997 12.494 -6.103 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.368 9.694 -8.027 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.272 11.280 -8.140 1.00 0.00 H new ATOM 93 N SER A 6 -0.468 10.553 -0.995 1.00 0.00 N ATOM 94 CA SER A 6 0.404 10.292 0.187 1.00 0.00 C ATOM 95 C SER A 6 0.524 8.787 0.439 1.00 0.00 C ATOM 96 O SER A 6 -0.433 8.047 0.316 1.00 0.00 O ATOM 97 CB SER A 6 -0.300 10.976 1.358 1.00 0.00 C ATOM 98 OG SER A 6 0.622 11.828 2.025 1.00 0.00 O ATOM 0 H SER A 6 -1.211 9.871 -1.147 1.00 0.00 H new ATOM 0 HA SER A 6 1.416 10.670 0.042 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.152 11.553 0.999 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.690 10.229 2.050 1.00 0.00 H new ATOM 0 HG SER A 6 0.174 12.270 2.776 1.00 0.00 H new ATOM 104 N ARG A 7 1.694 8.331 0.791 1.00 0.00 N ATOM 105 CA ARG A 7 1.883 6.875 1.052 1.00 0.00 C ATOM 106 C ARG A 7 1.839 6.597 2.556 1.00 0.00 C ATOM 107 O ARG A 7 2.640 7.108 3.315 1.00 0.00 O ATOM 108 CB ARG A 7 3.266 6.549 0.487 1.00 0.00 C ATOM 109 CG ARG A 7 3.158 6.279 -1.014 1.00 0.00 C ATOM 110 CD ARG A 7 4.551 5.998 -1.582 1.00 0.00 C ATOM 111 NE ARG A 7 4.322 5.659 -3.013 1.00 0.00 N ATOM 112 CZ ARG A 7 5.333 5.585 -3.836 1.00 0.00 C ATOM 113 NH1 ARG A 7 5.896 6.677 -4.276 1.00 0.00 N ATOM 114 NH2 ARG A 7 5.780 4.420 -4.216 1.00 0.00 N ATOM 0 H ARG A 7 2.529 8.904 0.910 1.00 0.00 H new ATOM 0 HA ARG A 7 1.102 6.268 0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.949 7.379 0.669 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.681 5.678 0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.501 5.428 -1.195 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.714 7.138 -1.518 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.201 6.867 -1.481 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.034 5.176 -1.054 1.00 0.00 H new ATOM 0 HE ARG A 7 3.375 5.485 -3.351 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.546 7.587 -3.977 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.686 6.620 -4.919 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.340 3.567 -3.870 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.570 4.362 -4.859 1.00 0.00 H new ATOM 128 N CYS A 8 0.913 5.789 2.993 1.00 0.00 N ATOM 129 CA CYS A 8 0.821 5.477 4.449 1.00 0.00 C ATOM 130 C CYS A 8 2.155 4.923 4.955 1.00 0.00 C ATOM 131 O CYS A 8 2.773 4.101 4.308 1.00 0.00 O ATOM 132 CB CYS A 8 -0.276 4.418 4.558 1.00 0.00 C ATOM 133 SG CYS A 8 -1.509 4.949 5.773 1.00 0.00 S ATOM 0 H CYS A 8 0.216 5.331 2.406 1.00 0.00 H new ATOM 0 HA CYS A 8 0.596 6.359 5.048 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.748 4.267 3.587 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.155 3.462 4.855 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.425 4.034 5.890 1.00 0.00 H new ATOM 138 N PRO A 9 2.556 5.397 6.105 1.00 0.00 N ATOM 139 CA PRO A 9 3.832 4.945 6.711 1.00 0.00 C ATOM 140 C PRO A 9 3.689 3.521 7.258 1.00 0.00 C ATOM 141 O PRO A 9 2.608 2.970 7.304 1.00 0.00 O ATOM 142 CB PRO A 9 4.064 5.944 7.841 1.00 0.00 C ATOM 143 CG PRO A 9 2.703 6.459 8.190 1.00 0.00 C ATOM 144 CD PRO A 9 1.866 6.386 6.938 1.00 0.00 C ATOM 0 HA PRO A 9 4.658 4.914 6.001 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.537 5.466 8.699 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.722 6.753 7.524 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.258 5.862 8.986 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.761 7.484 8.555 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.844 6.078 7.159 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.807 7.354 6.441 1.00 0.00 H new ATOM 152 N LYS A 10 4.773 2.923 7.673 1.00 0.00 N ATOM 153 CA LYS A 10 4.698 1.536 8.214 1.00 0.00 C ATOM 154 C LYS A 10 3.850 1.510 9.490 1.00 0.00 C ATOM 155 O LYS A 10 3.093 0.590 9.726 1.00 0.00 O ATOM 156 CB LYS A 10 6.144 1.150 8.523 1.00 0.00 C ATOM 157 CG LYS A 10 6.198 -0.314 8.967 1.00 0.00 C ATOM 158 CD LYS A 10 7.539 -0.592 9.647 1.00 0.00 C ATOM 159 CE LYS A 10 7.346 -0.626 11.164 1.00 0.00 C ATOM 160 NZ LYS A 10 7.310 0.803 11.580 1.00 0.00 N ATOM 0 H LYS A 10 5.706 3.335 7.661 1.00 0.00 H new ATOM 0 HA LYS A 10 4.234 0.844 7.511 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.767 1.297 7.641 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.544 1.794 9.306 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.379 -0.527 9.654 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.072 -0.971 8.106 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.944 -1.543 9.300 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.261 0.179 9.379 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.422 -1.139 11.433 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.161 -1.159 11.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.503 0.873 12.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.031 1.336 11.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.370 1.200 11.378 1.00 0.00 H new ATOM 174 N GLN A 11 3.973 2.514 10.315 1.00 0.00 N ATOM 175 CA GLN A 11 3.173 2.545 11.574 1.00 0.00 C ATOM 176 C GLN A 11 1.679 2.619 11.249 1.00 0.00 C ATOM 177 O GLN A 11 0.838 2.311 12.071 1.00 0.00 O ATOM 178 CB GLN A 11 3.627 3.811 12.302 1.00 0.00 C ATOM 179 CG GLN A 11 3.311 3.685 13.793 1.00 0.00 C ATOM 180 CD GLN A 11 1.806 3.842 14.011 1.00 0.00 C ATOM 181 OE1 GLN A 11 1.148 2.931 14.471 1.00 0.00 O ATOM 182 NE2 GLN A 11 1.227 4.969 13.697 1.00 0.00 N ATOM 0 H GLN A 11 4.591 3.313 10.173 1.00 0.00 H new ATOM 0 HA GLN A 11 3.322 1.651 12.180 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.697 3.962 12.158 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.123 4.683 11.885 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.644 2.716 14.165 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.852 4.446 14.356 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.778 5.735 13.311 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.223 5.083 13.838 1.00 0.00 H new ATOM 191 N TYR A 12 1.341 3.024 10.056 1.00 0.00 N ATOM 192 CA TYR A 12 -0.099 3.116 9.678 1.00 0.00 C ATOM 193 C TYR A 12 -0.465 1.995 8.703 1.00 0.00 C ATOM 194 O TYR A 12 -1.600 1.864 8.290 1.00 0.00 O ATOM 195 CB TYR A 12 -0.245 4.480 9.004 1.00 0.00 C ATOM 196 CG TYR A 12 -0.812 5.473 9.991 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.150 5.376 10.390 1.00 0.00 C ATOM 198 CD2 TYR A 12 0.000 6.490 10.504 1.00 0.00 C ATOM 199 CE1 TYR A 12 -2.676 6.297 11.305 1.00 0.00 C ATOM 200 CE2 TYR A 12 -0.525 7.411 11.419 1.00 0.00 C ATOM 201 CZ TYR A 12 -1.863 7.315 11.818 1.00 0.00 C ATOM 202 OH TYR A 12 -2.381 8.222 12.719 1.00 0.00 O ATOM 0 H TYR A 12 1.999 3.295 9.326 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.758 3.013 10.540 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.724 4.824 8.642 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.899 4.400 8.136 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.777 4.591 9.993 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.032 6.565 10.194 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.708 6.222 11.615 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.102 8.195 11.817 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.684 8.862 12.976 1.00 0.00 H new ATOM 212 N LYS A 13 0.489 1.187 8.328 1.00 0.00 N ATOM 213 CA LYS A 13 0.193 0.076 7.377 1.00 0.00 C ATOM 214 C LYS A 13 -0.209 -1.185 8.146 1.00 0.00 C ATOM 215 O LYS A 13 0.370 -2.241 7.977 1.00 0.00 O ATOM 216 CB LYS A 13 1.500 -0.154 6.615 1.00 0.00 C ATOM 217 CG LYS A 13 1.313 0.242 5.149 1.00 0.00 C ATOM 218 CD LYS A 13 2.323 1.329 4.780 1.00 0.00 C ATOM 219 CE LYS A 13 3.307 0.783 3.743 1.00 0.00 C ATOM 220 NZ LYS A 13 4.522 0.415 4.522 1.00 0.00 N ATOM 0 H LYS A 13 1.459 1.247 8.638 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.632 0.316 6.706 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.302 0.434 7.062 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.795 -1.201 6.685 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.448 -0.628 4.506 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.298 0.604 4.986 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.805 2.201 4.381 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.861 1.657 5.669 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.894 -0.082 3.224 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.536 1.531 2.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.244 0.032 3.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.897 1.259 5.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.275 -0.303 5.232 1.00 0.00 H new ATOM 234 N HIS A 14 -1.208 -1.092 8.979 1.00 0.00 N ATOM 235 CA HIS A 14 -1.639 -2.291 9.750 1.00 0.00 C ATOM 236 C HIS A 14 -2.627 -3.099 8.915 1.00 0.00 C ATOM 237 O HIS A 14 -2.888 -4.255 9.182 1.00 0.00 O ATOM 238 CB HIS A 14 -2.324 -1.737 11.000 1.00 0.00 C ATOM 239 CG HIS A 14 -1.284 -1.244 11.967 1.00 0.00 C ATOM 240 ND1 HIS A 14 -0.095 -0.668 11.547 1.00 0.00 N ATOM 241 CD2 HIS A 14 -1.242 -1.232 13.340 1.00 0.00 C ATOM 242 CE1 HIS A 14 0.605 -0.336 12.647 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.049 -0.659 13.766 1.00 0.00 N ATOM 0 H HIS A 14 -1.742 -0.242 9.159 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.808 -2.948 10.005 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.997 -0.924 10.728 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.932 -2.511 11.468 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.018 -1.610 13.990 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.577 0.134 12.628 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.261 -0.516 14.727 1.00 0.00 H new ATOM 251 N TYR A 15 -3.155 -2.503 7.885 1.00 0.00 N ATOM 252 CA TYR A 15 -4.101 -3.241 7.007 1.00 0.00 C ATOM 253 C TYR A 15 -3.319 -3.929 5.886 1.00 0.00 C ATOM 254 O TYR A 15 -3.888 -4.549 5.009 1.00 0.00 O ATOM 255 CB TYR A 15 -5.055 -2.184 6.440 1.00 0.00 C ATOM 256 CG TYR A 15 -4.269 -1.005 5.913 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.427 -1.160 4.806 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.385 0.243 6.536 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.700 -0.064 4.322 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.659 1.337 6.052 1.00 0.00 C ATOM 261 CZ TYR A 15 -2.816 1.184 4.945 1.00 0.00 C ATOM 262 OH TYR A 15 -2.101 2.263 4.467 1.00 0.00 O ATOM 0 H TYR A 15 -2.972 -1.537 7.613 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.652 -4.013 7.544 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.656 -2.617 5.641 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.746 -1.853 7.215 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.338 -2.123 4.325 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.035 0.362 7.390 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.050 -0.182 3.468 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.749 2.300 6.533 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.713 2.897 4.038 1.00 0.00 H new ATOM 272 N CYS A 16 -2.013 -3.828 5.910 1.00 0.00 N ATOM 273 CA CYS A 16 -1.198 -4.481 4.845 1.00 0.00 C ATOM 274 C CYS A 16 0.246 -4.662 5.322 1.00 0.00 C ATOM 275 O CYS A 16 1.004 -3.716 5.404 1.00 0.00 O ATOM 276 CB CYS A 16 -1.255 -3.524 3.655 1.00 0.00 C ATOM 277 SG CYS A 16 -2.617 -4.000 2.561 1.00 0.00 S ATOM 0 H CYS A 16 -1.480 -3.324 6.618 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.574 -5.471 4.587 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.395 -2.501 4.004 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.311 -3.548 3.110 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.379 -5.175 2.058 1.00 0.00 H new ATOM 282 N ILE A 17 0.632 -5.867 5.636 1.00 0.00 N ATOM 283 CA ILE A 17 2.028 -6.103 6.105 1.00 0.00 C ATOM 284 C ILE A 17 3.023 -5.751 4.995 1.00 0.00 C ATOM 285 O ILE A 17 3.691 -4.738 5.044 1.00 0.00 O ATOM 286 CB ILE A 17 2.090 -7.594 6.434 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.399 -7.849 7.777 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.551 -8.042 6.522 1.00 0.00 C ATOM 289 CD1 ILE A 17 2.271 -7.307 8.912 1.00 0.00 C ATOM 0 H ILE A 17 0.043 -6.698 5.589 1.00 0.00 H new ATOM 0 HA ILE A 17 2.285 -5.488 6.967 1.00 0.00 H new ATOM 0 HB ILE A 17 1.585 -8.158 5.649 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.422 -7.366 7.793 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.229 -8.917 7.913 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.592 -9.106 6.757 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.045 -7.862 5.567 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.058 -7.478 7.305 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.779 -7.489 9.867 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.238 -7.810 8.900 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.418 -6.235 8.778 1.00 0.00 H new ATOM 301 N LYS A 18 3.127 -6.581 3.991 1.00 0.00 N ATOM 302 CA LYS A 18 4.080 -6.289 2.881 1.00 0.00 C ATOM 303 C LYS A 18 3.348 -5.607 1.720 1.00 0.00 C ATOM 304 O LYS A 18 3.265 -6.133 0.627 1.00 0.00 O ATOM 305 CB LYS A 18 4.619 -7.654 2.448 1.00 0.00 C ATOM 306 CG LYS A 18 3.477 -8.507 1.897 1.00 0.00 C ATOM 307 CD LYS A 18 3.645 -9.952 2.371 1.00 0.00 C ATOM 308 CE LYS A 18 4.960 -10.517 1.829 1.00 0.00 C ATOM 309 NZ LYS A 18 5.538 -11.294 2.960 1.00 0.00 N ATOM 0 H LYS A 18 2.595 -7.446 3.892 1.00 0.00 H new ATOM 0 HA LYS A 18 4.880 -5.616 3.191 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.390 -7.527 1.688 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.086 -8.157 3.295 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.519 -8.112 2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.473 -8.468 0.808 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.641 -9.991 3.460 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.807 -10.559 2.027 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.789 -11.152 0.960 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.632 -9.719 1.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.524 -11.542 2.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.508 -10.720 3.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.986 -12.164 3.102 1.00 0.00 H new ATOM 323 N GLY A 19 2.819 -4.437 1.949 1.00 0.00 N ATOM 324 CA GLY A 19 2.096 -3.721 0.861 1.00 0.00 C ATOM 325 C GLY A 19 2.019 -2.230 1.193 1.00 0.00 C ATOM 326 O GLY A 19 2.079 -1.836 2.340 1.00 0.00 O ATOM 0 H GLY A 19 2.856 -3.946 2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.611 -3.867 -0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.093 -4.131 0.746 1.00 0.00 H new ATOM 330 N ARG A 20 1.880 -1.399 0.197 1.00 0.00 N ATOM 331 CA ARG A 20 1.795 0.066 0.455 1.00 0.00 C ATOM 332 C ARG A 20 0.337 0.525 0.368 1.00 0.00 C ATOM 333 O ARG A 20 -0.557 -0.265 0.135 1.00 0.00 O ATOM 334 CB ARG A 20 2.630 0.715 -0.650 1.00 0.00 C ATOM 335 CG ARG A 20 4.038 0.113 -0.652 1.00 0.00 C ATOM 336 CD ARG A 20 4.626 0.196 -2.063 1.00 0.00 C ATOM 337 NE ARG A 20 5.957 -0.463 -1.966 1.00 0.00 N ATOM 338 CZ ARG A 20 6.708 -0.578 -3.027 1.00 0.00 C ATOM 339 NH1 ARG A 20 6.764 0.395 -3.895 1.00 0.00 N ATOM 340 NH2 ARG A 20 7.404 -1.665 -3.221 1.00 0.00 N ATOM 0 H ARG A 20 1.822 -1.671 -0.784 1.00 0.00 H new ATOM 0 HA ARG A 20 2.159 0.336 1.447 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.155 0.558 -1.618 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.685 1.792 -0.493 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.675 0.649 0.051 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.002 -0.925 -0.322 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.987 -0.310 -2.787 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.721 1.231 -2.390 1.00 0.00 H new ATOM 0 HE ARG A 20 6.282 -0.825 -1.070 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.221 1.245 -3.744 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.351 0.305 -4.724 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.361 -2.426 -2.543 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.991 -1.754 -4.051 1.00 0.00 H new ATOM 354 N CYS A 21 0.085 1.793 0.551 1.00 0.00 N ATOM 355 CA CYS A 21 -1.319 2.290 0.476 1.00 0.00 C ATOM 356 C CYS A 21 -1.339 3.759 0.045 1.00 0.00 C ATOM 357 O CYS A 21 -0.670 4.595 0.618 1.00 0.00 O ATOM 358 CB CYS A 21 -1.873 2.133 1.893 1.00 0.00 C ATOM 359 SG CYS A 21 -3.433 3.041 2.038 1.00 0.00 S ATOM 0 H CYS A 21 0.789 2.505 0.749 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.913 1.740 -0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.032 1.078 2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.153 2.509 2.620 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.934 3.235 0.854 1.00 0.00 H new ATOM 364 N ARG A 22 -2.105 4.078 -0.963 1.00 0.00 N ATOM 365 CA ARG A 22 -2.173 5.492 -1.435 1.00 0.00 C ATOM 366 C ARG A 22 -3.459 6.152 -0.933 1.00 0.00 C ATOM 367 O ARG A 22 -4.536 5.890 -1.430 1.00 0.00 O ATOM 368 CB ARG A 22 -2.176 5.401 -2.963 1.00 0.00 C ATOM 369 CG ARG A 22 -1.755 6.746 -3.557 1.00 0.00 C ATOM 370 CD ARG A 22 -1.541 6.594 -5.065 1.00 0.00 C ATOM 371 NE ARG A 22 -2.912 6.564 -5.646 1.00 0.00 N ATOM 372 CZ ARG A 22 -3.216 5.681 -6.556 1.00 0.00 C ATOM 373 NH1 ARG A 22 -3.396 4.432 -6.220 1.00 0.00 N ATOM 374 NH2 ARG A 22 -3.340 6.044 -7.804 1.00 0.00 N ATOM 0 H ARG A 22 -2.688 3.420 -1.481 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.342 6.093 -1.066 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.494 4.617 -3.292 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.170 5.129 -3.319 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.520 7.497 -3.362 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.838 7.094 -3.082 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.960 7.424 -5.467 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.994 5.680 -5.296 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.614 7.235 -5.332 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.299 4.147 -5.245 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.634 3.742 -6.932 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.199 7.019 -8.068 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.578 5.352 -8.515 1.00 0.00 H new ATOM 388 N PHE A 23 -3.357 7.002 0.051 1.00 0.00 N ATOM 389 CA PHE A 23 -4.577 7.673 0.587 1.00 0.00 C ATOM 390 C PHE A 23 -4.724 9.073 -0.016 1.00 0.00 C ATOM 391 O PHE A 23 -3.907 9.943 0.207 1.00 0.00 O ATOM 392 CB PHE A 23 -4.345 7.760 2.095 1.00 0.00 C ATOM 393 CG PHE A 23 -5.675 7.851 2.804 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.558 8.892 2.502 1.00 0.00 C ATOM 395 CD2 PHE A 23 -6.023 6.892 3.763 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.790 8.977 3.159 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.256 6.977 4.421 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.140 8.019 4.120 1.00 0.00 C ATOM 0 H PHE A 23 -2.483 7.262 0.508 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.489 7.129 0.343 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.796 6.884 2.440 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.735 8.632 2.330 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.289 9.631 1.761 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.341 6.087 3.995 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.472 9.781 2.926 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.525 6.238 5.161 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.091 8.085 4.628 1.00 0.00 H new ATOM 408 N VAL A 24 -5.762 9.297 -0.776 1.00 0.00 N ATOM 409 CA VAL A 24 -5.959 10.643 -1.387 1.00 0.00 C ATOM 410 C VAL A 24 -6.781 11.534 -0.452 1.00 0.00 C ATOM 411 O VAL A 24 -7.927 11.247 -0.153 1.00 0.00 O ATOM 412 CB VAL A 24 -6.720 10.386 -2.687 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.877 11.699 -3.456 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.942 9.385 -3.545 1.00 0.00 C ATOM 0 H VAL A 24 -6.480 8.608 -1.000 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.013 11.155 -1.565 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.705 9.980 -2.455 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.420 11.515 -4.383 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.431 12.413 -2.847 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.892 12.106 -3.687 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.485 9.202 -4.472 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.957 9.791 -3.775 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.829 8.448 -2.999 1.00 0.00 H new ATOM 424 N VAL A 25 -6.201 12.612 0.011 1.00 0.00 N ATOM 425 CA VAL A 25 -6.937 13.529 0.928 1.00 0.00 C ATOM 426 C VAL A 25 -7.958 14.358 0.144 1.00 0.00 C ATOM 427 O VAL A 25 -9.148 14.261 0.370 1.00 0.00 O ATOM 428 CB VAL A 25 -5.861 14.435 1.528 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.501 15.392 2.535 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.812 13.576 2.237 1.00 0.00 C ATOM 0 H VAL A 25 -5.246 12.896 -0.208 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.491 12.987 1.695 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.386 15.010 0.734 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.733 16.037 2.962 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.250 16.003 2.031 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.977 14.818 3.331 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.044 14.220 2.666 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.289 13.002 3.031 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.355 12.894 1.520 1.00 0.00 H new ATOM 440 N ALA A 26 -7.503 15.170 -0.777 1.00 0.00 N ATOM 441 CA ALA A 26 -8.452 16.000 -1.577 1.00 0.00 C ATOM 442 C ALA A 26 -9.671 15.158 -1.954 1.00 0.00 C ATOM 443 O ALA A 26 -10.786 15.451 -1.569 1.00 0.00 O ATOM 444 CB ALA A 26 -7.670 16.407 -2.826 1.00 0.00 C ATOM 0 H ALA A 26 -6.517 15.293 -1.009 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.814 16.871 -1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.302 17.022 -3.467 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.788 16.976 -2.533 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.362 15.514 -3.369 1.00 0.00 H new ATOM 450 N GLU A 27 -9.460 14.102 -2.687 1.00 0.00 N ATOM 451 CA GLU A 27 -10.597 13.221 -3.072 1.00 0.00 C ATOM 452 C GLU A 27 -10.622 12.006 -2.144 1.00 0.00 C ATOM 453 O GLU A 27 -9.985 11.006 -2.409 1.00 0.00 O ATOM 454 CB GLU A 27 -10.307 12.799 -4.513 1.00 0.00 C ATOM 455 CG GLU A 27 -10.592 13.971 -5.455 1.00 0.00 C ATOM 456 CD GLU A 27 -9.967 13.691 -6.824 1.00 0.00 C ATOM 457 OE1 GLU A 27 -9.930 12.535 -7.211 1.00 0.00 O ATOM 458 OE2 GLU A 27 -9.536 14.638 -7.461 1.00 0.00 O ATOM 0 H GLU A 27 -8.548 13.810 -3.037 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.565 13.716 -2.993 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.267 12.486 -4.609 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.924 11.943 -4.784 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.668 14.116 -5.557 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.185 14.893 -5.039 1.00 0.00 H new ATOM 465 N GLN A 28 -11.336 12.100 -1.051 1.00 0.00 N ATOM 466 CA GLN A 28 -11.401 10.966 -0.077 1.00 0.00 C ATOM 467 C GLN A 28 -11.343 9.617 -0.799 1.00 0.00 C ATOM 468 O GLN A 28 -12.353 9.072 -1.200 1.00 0.00 O ATOM 469 CB GLN A 28 -12.744 11.133 0.635 1.00 0.00 C ATOM 470 CG GLN A 28 -13.840 11.418 -0.394 1.00 0.00 C ATOM 471 CD GLN A 28 -14.126 12.921 -0.433 1.00 0.00 C ATOM 472 OE1 GLN A 28 -13.517 13.685 0.288 1.00 0.00 O ATOM 473 NE2 GLN A 28 -15.035 13.379 -1.249 1.00 0.00 N ATOM 0 H GLN A 28 -11.882 12.921 -0.789 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.560 10.981 0.616 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.984 10.230 1.196 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.686 11.949 1.355 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -13.528 11.071 -1.379 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -14.747 10.871 -0.136 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -15.547 12.737 -1.855 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -15.234 14.379 -1.281 1.00 0.00 H new ATOM 482 N THR A 29 -10.167 9.074 -0.965 1.00 0.00 N ATOM 483 CA THR A 29 -10.050 7.759 -1.660 1.00 0.00 C ATOM 484 C THR A 29 -8.902 6.941 -1.062 1.00 0.00 C ATOM 485 O THR A 29 -7.794 6.966 -1.560 1.00 0.00 O ATOM 486 CB THR A 29 -9.757 8.105 -3.122 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.891 8.748 -3.690 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.451 6.824 -3.899 1.00 0.00 C ATOM 0 H THR A 29 -9.286 9.481 -0.651 1.00 0.00 H new ATOM 0 HA THR A 29 -10.954 7.159 -1.557 1.00 0.00 H new ATOM 0 HB THR A 29 -8.897 8.772 -3.174 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.879 9.700 -3.456 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.242 7.071 -4.940 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.582 6.332 -3.462 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.310 6.155 -3.850 1.00 0.00 H new ATOM 496 N PRO A 30 -9.213 6.238 -0.006 1.00 0.00 N ATOM 497 CA PRO A 30 -8.201 5.396 0.674 1.00 0.00 C ATOM 498 C PRO A 30 -7.944 4.117 -0.130 1.00 0.00 C ATOM 499 O PRO A 30 -8.694 3.165 -0.053 1.00 0.00 O ATOM 500 CB PRO A 30 -8.849 5.071 2.015 1.00 0.00 C ATOM 501 CG PRO A 30 -10.323 5.188 1.778 1.00 0.00 C ATOM 502 CD PRO A 30 -10.523 6.166 0.647 1.00 0.00 C ATOM 0 HA PRO A 30 -7.235 5.889 0.781 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.582 4.068 2.348 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.519 5.763 2.790 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.749 4.217 1.525 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.830 5.534 2.679 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.293 5.823 -0.044 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.838 7.142 1.016 1.00 0.00 H new ATOM 510 N SER A 31 -6.890 4.089 -0.898 1.00 0.00 N ATOM 511 CA SER A 31 -6.586 2.871 -1.703 1.00 0.00 C ATOM 512 C SER A 31 -5.450 2.078 -1.051 1.00 0.00 C ATOM 513 O SER A 31 -4.520 2.641 -0.506 1.00 0.00 O ATOM 514 CB SER A 31 -6.158 3.395 -3.073 1.00 0.00 C ATOM 515 OG SER A 31 -6.915 2.742 -4.084 1.00 0.00 O ATOM 0 H SER A 31 -6.226 4.856 -1.003 1.00 0.00 H new ATOM 0 HA SER A 31 -7.442 2.200 -1.775 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.311 4.473 -3.127 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.094 3.216 -3.227 1.00 0.00 H new ATOM 0 HG SER A 31 -6.644 3.078 -4.964 1.00 0.00 H new ATOM 521 N CYS A 32 -5.519 0.775 -1.099 1.00 0.00 N ATOM 522 CA CYS A 32 -4.445 -0.051 -0.477 1.00 0.00 C ATOM 523 C CYS A 32 -3.842 -1.007 -1.511 1.00 0.00 C ATOM 524 O CYS A 32 -4.518 -1.860 -2.052 1.00 0.00 O ATOM 525 CB CYS A 32 -5.144 -0.834 0.635 1.00 0.00 C ATOM 526 SG CYS A 32 -6.446 -1.867 -0.084 1.00 0.00 S ATOM 0 H CYS A 32 -6.272 0.248 -1.541 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.625 0.558 -0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.423 -1.456 1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.571 -0.147 1.365 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.127 -2.181 -1.304 1.00 0.00 H new ATOM 531 N VAL A 33 -2.574 -0.871 -1.788 1.00 0.00 N ATOM 532 CA VAL A 33 -1.924 -1.771 -2.785 1.00 0.00 C ATOM 533 C VAL A 33 -0.913 -2.686 -2.089 1.00 0.00 C ATOM 534 O VAL A 33 -0.283 -2.308 -1.121 1.00 0.00 O ATOM 535 CB VAL A 33 -1.218 -0.834 -3.763 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.217 -1.630 -4.601 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.255 -0.188 -4.686 1.00 0.00 C ATOM 0 H VAL A 33 -1.959 -0.175 -1.367 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.642 -2.418 -3.289 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.690 -0.059 -3.207 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.287 -0.961 -5.299 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.521 -2.092 -3.945 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.744 -2.405 -5.158 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.753 0.481 -5.385 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.782 -0.964 -5.241 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.969 0.379 -4.090 1.00 0.00 H new ATOM 547 N CYS A 34 -0.754 -3.887 -2.572 1.00 0.00 N ATOM 548 CA CYS A 34 0.213 -4.826 -1.933 1.00 0.00 C ATOM 549 C CYS A 34 1.331 -5.184 -2.916 1.00 0.00 C ATOM 550 O CYS A 34 1.199 -5.008 -4.110 1.00 0.00 O ATOM 551 CB CYS A 34 -0.612 -6.065 -1.580 1.00 0.00 C ATOM 552 SG CYS A 34 -2.161 -5.559 -0.788 1.00 0.00 S ATOM 0 H CYS A 34 -1.251 -4.260 -3.381 1.00 0.00 H new ATOM 0 HA CYS A 34 0.691 -4.393 -1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.824 -6.642 -2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.045 -6.713 -0.912 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.508 -6.448 0.095 1.00 0.00 H new ATOM 557 N ASP A 35 2.434 -5.683 -2.424 1.00 0.00 N ATOM 558 CA ASP A 35 3.556 -6.047 -3.337 1.00 0.00 C ATOM 559 C ASP A 35 3.061 -6.999 -4.431 1.00 0.00 C ATOM 560 O ASP A 35 2.621 -8.099 -4.159 1.00 0.00 O ATOM 561 CB ASP A 35 4.587 -6.741 -2.447 1.00 0.00 C ATOM 562 CG ASP A 35 5.983 -6.206 -2.773 1.00 0.00 C ATOM 563 OD1 ASP A 35 6.484 -6.528 -3.837 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.525 -5.482 -1.954 1.00 0.00 O ATOM 0 H ASP A 35 2.606 -5.854 -1.433 1.00 0.00 H new ATOM 0 HA ASP A 35 3.976 -5.176 -3.840 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.354 -6.565 -1.397 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.553 -7.819 -2.605 1.00 0.00 H new ATOM 569 N GLU A 36 3.132 -6.584 -5.665 1.00 0.00 N ATOM 570 CA GLU A 36 2.665 -7.462 -6.776 1.00 0.00 C ATOM 571 C GLU A 36 3.162 -8.895 -6.564 1.00 0.00 C ATOM 572 O GLU A 36 2.464 -9.851 -6.837 1.00 0.00 O ATOM 573 CB GLU A 36 3.282 -6.863 -8.041 1.00 0.00 C ATOM 574 CG GLU A 36 4.801 -6.784 -7.878 1.00 0.00 C ATOM 575 CD GLU A 36 5.348 -5.628 -8.719 1.00 0.00 C ATOM 576 OE1 GLU A 36 5.475 -5.804 -9.919 1.00 0.00 O ATOM 577 OE2 GLU A 36 5.631 -4.588 -8.148 1.00 0.00 O ATOM 0 H GLU A 36 3.493 -5.675 -5.953 1.00 0.00 H new ATOM 0 HA GLU A 36 1.578 -7.509 -6.835 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.030 -7.475 -8.907 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.873 -5.869 -8.223 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.057 -6.637 -6.829 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.260 -7.722 -8.189 1.00 0.00 H new ATOM 584 N GLY A 37 4.364 -9.051 -6.079 1.00 0.00 N ATOM 585 CA GLY A 37 4.903 -10.421 -5.852 1.00 0.00 C ATOM 586 C GLY A 37 4.559 -10.882 -4.434 1.00 0.00 C ATOM 587 O GLY A 37 5.394 -11.403 -3.722 1.00 0.00 O ATOM 0 H GLY A 37 4.995 -8.289 -5.831 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.483 -11.113 -6.582 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.984 -10.425 -5.994 1.00 0.00 H new ATOM 591 N TYR A 38 3.336 -10.696 -4.017 1.00 0.00 N ATOM 592 CA TYR A 38 2.947 -11.128 -2.642 1.00 0.00 C ATOM 593 C TYR A 38 1.735 -12.068 -2.701 1.00 0.00 C ATOM 594 O TYR A 38 1.137 -12.263 -3.741 1.00 0.00 O ATOM 595 CB TYR A 38 2.623 -9.823 -1.893 1.00 0.00 C ATOM 596 CG TYR A 38 1.139 -9.518 -1.945 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.471 -9.474 -3.175 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.435 -9.281 -0.758 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.899 -9.194 -3.217 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.935 -9.001 -0.801 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.603 -8.957 -2.030 1.00 0.00 C ATOM 602 OH TYR A 38 -2.954 -8.681 -2.072 1.00 0.00 O ATOM 0 H TYR A 38 2.591 -10.266 -4.565 1.00 0.00 H new ATOM 0 HA TYR A 38 3.735 -11.687 -2.138 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.944 -9.907 -0.855 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.183 -8.998 -2.334 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.013 -9.656 -4.091 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.950 -9.314 0.191 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.414 -9.161 -4.166 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.478 -8.819 0.115 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.113 -7.773 -1.740 1.00 0.00 H new ATOM 612 N ILE A 39 1.369 -12.650 -1.590 1.00 0.00 N ATOM 613 CA ILE A 39 0.199 -13.574 -1.583 1.00 0.00 C ATOM 614 C ILE A 39 -0.488 -13.545 -0.213 1.00 0.00 C ATOM 615 O ILE A 39 0.155 -13.427 0.812 1.00 0.00 O ATOM 616 CB ILE A 39 0.786 -14.958 -1.861 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.377 -14.985 -3.273 1.00 0.00 C ATOM 618 CG2 ILE A 39 -0.314 -16.012 -1.750 1.00 0.00 C ATOM 619 CD1 ILE A 39 1.887 -16.392 -3.587 1.00 0.00 C ATOM 0 H ILE A 39 1.829 -12.525 -0.688 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.553 -13.296 -2.321 1.00 0.00 H new ATOM 0 HB ILE A 39 1.568 -15.173 -1.133 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.621 -14.690 -4.001 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.192 -14.266 -3.351 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.106 -16.998 -1.948 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.736 -15.993 -0.745 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.097 -15.798 -2.477 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.308 -16.411 -4.592 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.656 -16.669 -2.867 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.061 -17.100 -3.526 1.00 0.00 H new ATOM 631 N GLY A 40 -1.789 -13.650 -0.187 1.00 0.00 N ATOM 632 CA GLY A 40 -2.514 -13.628 1.116 1.00 0.00 C ATOM 633 C GLY A 40 -3.529 -12.484 1.117 1.00 0.00 C ATOM 634 O GLY A 40 -3.521 -11.633 0.249 1.00 0.00 O ATOM 0 H GLY A 40 -2.381 -13.750 -1.011 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.022 -14.579 1.278 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.807 -13.501 1.936 1.00 0.00 H new ATOM 638 N ALA A 41 -4.404 -12.455 2.086 1.00 0.00 N ATOM 639 CA ALA A 41 -5.418 -11.364 2.142 1.00 0.00 C ATOM 640 C ALA A 41 -4.837 -10.141 2.858 1.00 0.00 C ATOM 641 O ALA A 41 -5.058 -9.015 2.461 1.00 0.00 O ATOM 642 CB ALA A 41 -6.585 -11.946 2.940 1.00 0.00 C ATOM 0 H ALA A 41 -4.460 -13.139 2.840 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.727 -11.036 1.149 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.375 -11.200 3.025 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.972 -12.828 2.429 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.241 -12.226 3.936 1.00 0.00 H new ATOM 648 N ARG A 42 -4.095 -10.357 3.909 1.00 0.00 N ATOM 649 CA ARG A 42 -3.500 -9.206 4.649 1.00 0.00 C ATOM 650 C ARG A 42 -2.059 -8.972 4.191 1.00 0.00 C ATOM 651 O ARG A 42 -1.308 -8.248 4.816 1.00 0.00 O ATOM 652 CB ARG A 42 -3.535 -9.624 6.120 1.00 0.00 C ATOM 653 CG ARG A 42 -4.989 -9.797 6.564 1.00 0.00 C ATOM 654 CD ARG A 42 -5.144 -11.126 7.305 1.00 0.00 C ATOM 655 NE ARG A 42 -5.815 -10.775 8.588 1.00 0.00 N ATOM 656 CZ ARG A 42 -6.896 -11.409 8.952 1.00 0.00 C ATOM 657 NH1 ARG A 42 -7.826 -11.673 8.075 1.00 0.00 N ATOM 658 NH2 ARG A 42 -7.048 -11.778 10.195 1.00 0.00 N ATOM 0 H ARG A 42 -3.875 -11.278 4.288 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.042 -8.276 4.476 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.988 -10.556 6.258 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.042 -8.871 6.735 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.283 -8.971 7.212 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.650 -9.773 5.698 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.740 -11.833 6.728 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.176 -11.595 7.481 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.430 -10.040 9.181 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.708 -11.384 7.104 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -8.670 -12.169 8.361 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.322 -11.571 10.881 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.893 -12.274 10.480 1.00 0.00 H new ATOM 672 N CYS A 43 -1.669 -9.576 3.101 1.00 0.00 N ATOM 673 CA CYS A 43 -0.277 -9.388 2.595 1.00 0.00 C ATOM 674 C CYS A 43 0.722 -10.035 3.560 1.00 0.00 C ATOM 675 O CYS A 43 1.678 -9.416 3.984 1.00 0.00 O ATOM 676 CB CYS A 43 -0.058 -7.871 2.540 1.00 0.00 C ATOM 677 SG CYS A 43 -1.544 -7.049 1.909 1.00 0.00 S ATOM 0 H CYS A 43 -2.255 -10.193 2.538 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.133 -9.850 1.618 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.181 -7.494 3.534 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.793 -7.642 1.899 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.237 -6.342 0.862 1.00 0.00 H new ATOM 682 N GLU A 44 0.504 -11.273 3.913 1.00 0.00 N ATOM 683 CA GLU A 44 1.438 -11.955 4.856 1.00 0.00 C ATOM 684 C GLU A 44 2.386 -12.890 4.098 1.00 0.00 C ATOM 685 O GLU A 44 3.557 -12.984 4.407 1.00 0.00 O ATOM 686 CB GLU A 44 0.534 -12.758 5.791 1.00 0.00 C ATOM 687 CG GLU A 44 1.121 -12.752 7.203 1.00 0.00 C ATOM 688 CD GLU A 44 0.243 -13.599 8.125 1.00 0.00 C ATOM 689 OE1 GLU A 44 -0.599 -14.317 7.612 1.00 0.00 O ATOM 690 OE2 GLU A 44 0.426 -13.514 9.328 1.00 0.00 O ATOM 0 H GLU A 44 -0.279 -11.841 3.590 1.00 0.00 H new ATOM 0 HA GLU A 44 2.065 -11.245 5.395 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.468 -12.329 5.801 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.439 -13.782 5.430 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.137 -13.147 7.187 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.182 -11.731 7.579 1.00 0.00 H new ATOM 697 N ARG A 45 1.891 -13.588 3.111 1.00 0.00 N ATOM 698 CA ARG A 45 2.770 -14.517 2.343 1.00 0.00 C ATOM 699 C ARG A 45 3.522 -13.759 1.247 1.00 0.00 C ATOM 700 O ARG A 45 3.188 -12.640 0.912 1.00 0.00 O ATOM 701 CB ARG A 45 1.820 -15.544 1.728 1.00 0.00 C ATOM 702 CG ARG A 45 2.183 -16.944 2.231 1.00 0.00 C ATOM 703 CD ARG A 45 2.019 -17.955 1.092 1.00 0.00 C ATOM 704 NE ARG A 45 0.981 -18.909 1.574 1.00 0.00 N ATOM 705 CZ ARG A 45 0.480 -19.800 0.759 1.00 0.00 C ATOM 706 NH1 ARG A 45 0.805 -19.789 -0.506 1.00 0.00 N ATOM 707 NH2 ARG A 45 -0.347 -20.703 1.211 1.00 0.00 N ATOM 0 H ARG A 45 0.919 -13.555 2.804 1.00 0.00 H new ATOM 0 HA ARG A 45 3.524 -14.985 2.976 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.790 -15.307 1.994 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.885 -15.509 0.640 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.210 -16.956 2.597 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.543 -17.218 3.070 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.707 -17.464 0.170 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.958 -18.467 0.879 1.00 0.00 H new ATOM 0 HE ARG A 45 0.661 -18.867 2.541 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.451 -19.084 -0.860 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.413 -20.485 -1.139 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.601 -20.713 2.199 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.739 -21.399 0.577 1.00 0.00 H new ATOM 721 N VAL A 46 4.535 -14.360 0.685 1.00 0.00 N ATOM 722 CA VAL A 46 5.309 -13.675 -0.390 1.00 0.00 C ATOM 723 C VAL A 46 5.802 -14.698 -1.416 1.00 0.00 C ATOM 724 O VAL A 46 5.948 -15.867 -1.122 1.00 0.00 O ATOM 725 CB VAL A 46 6.490 -13.023 0.326 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.439 -14.107 0.841 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.239 -12.113 -0.651 1.00 0.00 C ATOM 0 H VAL A 46 4.861 -15.297 0.924 1.00 0.00 H new ATOM 0 HA VAL A 46 4.708 -12.944 -0.931 1.00 0.00 H new ATOM 0 HB VAL A 46 6.123 -12.433 1.166 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.281 -13.640 1.352 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.907 -14.756 1.537 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.806 -14.698 0.002 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.082 -11.647 -0.141 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.604 -12.704 -1.491 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.564 -11.339 -1.018 1.00 0.00 H new ATOM 737 N ASP A 47 6.062 -14.266 -2.619 1.00 0.00 N ATOM 738 CA ASP A 47 6.548 -15.213 -3.663 1.00 0.00 C ATOM 739 C ASP A 47 7.655 -14.559 -4.494 1.00 0.00 C ATOM 740 O ASP A 47 7.548 -14.433 -5.698 1.00 0.00 O ATOM 741 CB ASP A 47 5.324 -15.505 -4.532 1.00 0.00 C ATOM 742 CG ASP A 47 5.229 -17.010 -4.788 1.00 0.00 C ATOM 743 OD1 ASP A 47 5.751 -17.762 -3.983 1.00 0.00 O ATOM 744 OD2 ASP A 47 4.636 -17.384 -5.787 1.00 0.00 O ATOM 0 H ASP A 47 5.959 -13.298 -2.925 1.00 0.00 H new ATOM 0 HA ASP A 47 6.969 -16.122 -3.234 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.420 -15.152 -4.036 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.399 -14.968 -5.478 1.00 0.00 H new ATOM 749 N LEU A 48 8.717 -14.141 -3.862 1.00 0.00 N ATOM 750 CA LEU A 48 9.827 -13.495 -4.618 1.00 0.00 C ATOM 751 C LEU A 48 11.128 -13.570 -3.814 1.00 0.00 C ATOM 752 O LEU A 48 11.872 -12.613 -3.727 1.00 0.00 O ATOM 753 CB LEU A 48 9.389 -12.041 -4.797 1.00 0.00 C ATOM 754 CG LEU A 48 10.497 -11.256 -5.501 1.00 0.00 C ATOM 755 CD1 LEU A 48 9.999 -10.782 -6.868 1.00 0.00 C ATOM 756 CD2 LEU A 48 10.878 -10.043 -4.650 1.00 0.00 C ATOM 0 H LEU A 48 8.864 -14.219 -2.856 1.00 0.00 H new ATOM 0 HA LEU A 48 10.017 -13.984 -5.574 1.00 0.00 H new ATOM 0 HB2 LEU A 48 8.470 -11.996 -5.381 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.172 -11.594 -3.827 1.00 0.00 H new ATOM 0 HG LEU A 48 11.368 -11.897 -5.635 1.00 0.00 H new ATOM 0 HD11 LEU A 48 10.789 -10.223 -7.369 1.00 0.00 H new ATOM 0 HD12 LEU A 48 9.725 -11.645 -7.475 1.00 0.00 H new ATOM 0 HD13 LEU A 48 9.128 -10.140 -6.735 1.00 0.00 H new ATOM 0 HD21 LEU A 48 11.668 -9.482 -5.149 1.00 0.00 H new ATOM 0 HD22 LEU A 48 10.006 -9.403 -4.518 1.00 0.00 H new ATOM 0 HD23 LEU A 48 11.232 -10.379 -3.676 1.00 0.00 H new ATOM 768 N PHE A 49 11.408 -14.699 -3.222 1.00 0.00 N ATOM 769 CA PHE A 49 12.660 -14.833 -2.424 1.00 0.00 C ATOM 770 C PHE A 49 13.807 -15.316 -3.316 1.00 0.00 C ATOM 771 O PHE A 49 14.671 -14.553 -3.701 1.00 0.00 O ATOM 772 CB PHE A 49 12.339 -15.875 -1.352 1.00 0.00 C ATOM 773 CG PHE A 49 12.242 -15.200 -0.006 1.00 0.00 C ATOM 774 CD1 PHE A 49 11.123 -14.419 0.308 1.00 0.00 C ATOM 775 CD2 PHE A 49 13.272 -15.355 0.931 1.00 0.00 C ATOM 776 CE1 PHE A 49 11.033 -13.793 1.557 1.00 0.00 C ATOM 777 CE2 PHE A 49 13.182 -14.729 2.180 1.00 0.00 C ATOM 778 CZ PHE A 49 12.063 -13.948 2.493 1.00 0.00 C ATOM 0 H PHE A 49 10.824 -15.534 -3.256 1.00 0.00 H new ATOM 0 HA PHE A 49 12.974 -13.885 -1.988 1.00 0.00 H new ATOM 0 HB2 PHE A 49 11.400 -16.377 -1.587 1.00 0.00 H new ATOM 0 HB3 PHE A 49 13.114 -16.641 -1.331 1.00 0.00 H new ATOM 0 HD1 PHE A 49 10.329 -14.299 -0.414 1.00 0.00 H new ATOM 0 HD2 PHE A 49 14.135 -15.957 0.690 1.00 0.00 H new ATOM 0 HE1 PHE A 49 10.170 -13.191 1.799 1.00 0.00 H new ATOM 0 HE2 PHE A 49 13.976 -14.849 2.902 1.00 0.00 H new ATOM 0 HZ PHE A 49 11.994 -13.465 3.457 1.00 0.00 H new ATOM 788 N TYR A 50 13.822 -16.579 -3.647 1.00 0.00 N ATOM 789 CA TYR A 50 14.917 -17.108 -4.515 1.00 0.00 C ATOM 790 C TYR A 50 14.942 -16.358 -5.851 1.00 0.00 C ATOM 791 O TYR A 50 13.968 -15.686 -6.149 1.00 0.00 O ATOM 792 CB TYR A 50 14.591 -18.593 -4.727 1.00 0.00 C ATOM 793 CG TYR A 50 13.529 -18.752 -5.793 1.00 0.00 C ATOM 794 CD1 TYR A 50 12.354 -17.989 -5.740 1.00 0.00 C ATOM 795 CD2 TYR A 50 13.721 -19.665 -6.837 1.00 0.00 C ATOM 796 CE1 TYR A 50 11.375 -18.141 -6.730 1.00 0.00 C ATOM 797 CE2 TYR A 50 12.742 -19.816 -7.827 1.00 0.00 C ATOM 798 CZ TYR A 50 11.570 -19.055 -7.773 1.00 0.00 C ATOM 799 OH TYR A 50 10.605 -19.204 -8.748 1.00 0.00 O ATOM 800 OXT TYR A 50 15.935 -16.467 -6.551 1.00 0.00 O ATOM 0 H TYR A 50 13.127 -17.266 -3.356 1.00 0.00 H new ATOM 0 HA TYR A 50 15.899 -16.977 -4.061 1.00 0.00 H new ATOM 0 HB2 TYR A 50 15.492 -19.132 -5.019 1.00 0.00 H new ATOM 0 HB3 TYR A 50 14.246 -19.033 -3.792 1.00 0.00 H new ATOM 0 HD1 TYR A 50 12.204 -17.284 -4.936 1.00 0.00 H new ATOM 0 HD2 TYR A 50 14.625 -20.254 -6.879 1.00 0.00 H new ATOM 0 HE1 TYR A 50 10.470 -17.553 -6.689 1.00 0.00 H new ATOM 0 HE2 TYR A 50 12.892 -20.520 -8.632 1.00 0.00 H new ATOM 0 HH TYR A 50 10.898 -19.877 -9.398 1.00 0.00 H new TER 810 TYR A 50