USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 486 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+ -152:sc= 0.469 (180deg=0) USER MOD Set 1.2: A 57 TYR OH : rot 30:sc= -0.176 USER MOD Single : A 1 MET CE :methyl -159:sc= -0.34 (180deg=-0.959) USER MOD Single : A 2 TYR OH : rot -178:sc= 1.2 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 153:sc= -0.0211 (180deg=-0.509) USER MOD Single : A 9 HIS : no HE2:sc= -5.05! C(o=-5.1!,f=-4.7!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0462) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 42:sc= 0.603 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -106:sc= -1.06 (180deg=-6.09!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -96:sc= 1.25 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 57:sc= -0.185 USER MOD Single : A 53 GLN : amide:sc= -2.01 K(o=-2,f=-2.6!) USER MOD Single : A 55 ASN : amide:sc= -0.0178 X(o=-0.018,f=-0.018) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.111 8.071 0.709 1.00 0.00 N ATOM 2 CA MET A 1 -4.219 7.172 -0.069 1.00 0.00 C ATOM 3 C MET A 1 -5.018 6.311 -1.041 1.00 0.00 C ATOM 4 O MET A 1 -5.801 5.454 -0.630 1.00 0.00 O ATOM 5 CB MET A 1 -3.442 6.288 0.910 1.00 0.00 C ATOM 6 CG MET A 1 -1.933 6.412 0.774 1.00 0.00 C ATOM 7 SD MET A 1 -1.049 5.678 2.166 1.00 0.00 S ATOM 8 CE MET A 1 -0.599 7.146 3.089 1.00 0.00 C ATOM 0 H1 MET A 1 -4.588 8.927 0.983 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.929 8.338 0.125 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.441 7.578 1.563 1.00 0.00 H new ATOM 0 HA MET A 1 -3.528 7.774 -0.658 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.729 6.548 1.929 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.729 5.248 0.754 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.614 5.929 -0.150 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.664 7.465 0.692 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.240 6.919 3.747 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.314 7.938 2.397 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.449 7.475 3.686 1.00 0.00 H new ATOM 20 N TYR A 2 -4.814 6.543 -2.334 1.00 0.00 N ATOM 21 CA TYR A 2 -5.514 5.790 -3.366 1.00 0.00 C ATOM 22 C TYR A 2 -4.774 4.496 -3.691 1.00 0.00 C ATOM 23 O TYR A 2 -3.547 4.477 -3.781 1.00 0.00 O ATOM 24 CB TYR A 2 -5.668 6.638 -4.630 1.00 0.00 C ATOM 25 CG TYR A 2 -7.034 7.270 -4.773 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.554 8.079 -3.772 1.00 0.00 C ATOM 27 CD2 TYR A 2 -7.803 7.056 -5.912 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.804 8.659 -3.899 1.00 0.00 C ATOM 29 CE2 TYR A 2 -9.051 7.633 -6.046 1.00 0.00 C ATOM 30 CZ TYR A 2 -9.548 8.433 -5.037 1.00 0.00 C ATOM 31 OH TYR A 2 -10.790 9.008 -5.168 1.00 0.00 O ATOM 0 H TYR A 2 -4.169 7.248 -2.691 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.504 5.535 -2.987 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.912 7.424 -4.625 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.473 6.014 -5.502 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.973 8.259 -2.879 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.419 6.429 -6.703 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.194 9.285 -3.111 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.636 7.459 -6.937 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.195 8.724 -6.014 1.00 0.00 H new ATOM 41 N LYS A 3 -5.529 3.417 -3.865 1.00 0.00 N ATOM 42 CA LYS A 3 -4.945 2.118 -4.180 1.00 0.00 C ATOM 43 C LYS A 3 -4.150 2.178 -5.480 1.00 0.00 C ATOM 44 O LYS A 3 -3.160 1.465 -5.647 1.00 0.00 O ATOM 45 CB LYS A 3 -6.042 1.057 -4.288 1.00 0.00 C ATOM 46 CG LYS A 3 -5.579 -0.337 -3.895 1.00 0.00 C ATOM 47 CD LYS A 3 -5.586 -1.285 -5.084 1.00 0.00 C ATOM 48 CE LYS A 3 -6.975 -1.849 -5.337 1.00 0.00 C ATOM 49 NZ LYS A 3 -7.286 -1.930 -6.791 1.00 0.00 N ATOM 0 H LYS A 3 -6.546 3.416 -3.793 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.264 1.848 -3.373 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.879 1.346 -3.653 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.413 1.033 -5.313 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.573 -0.283 -3.478 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.228 -0.729 -3.112 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.238 -0.759 -5.973 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.887 -2.102 -4.904 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.050 -2.842 -4.894 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.717 -1.223 -4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.242 -2.319 -6.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.240 -0.979 -7.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.594 -2.548 -7.260 1.00 0.00 H new ATOM 63 N LYS A 4 -4.587 3.035 -6.398 1.00 0.00 N ATOM 64 CA LYS A 4 -3.914 3.188 -7.682 1.00 0.00 C ATOM 65 C LYS A 4 -2.474 3.650 -7.487 1.00 0.00 C ATOM 66 O LYS A 4 -1.590 3.305 -8.271 1.00 0.00 O ATOM 67 CB LYS A 4 -4.669 4.187 -8.562 1.00 0.00 C ATOM 68 CG LYS A 4 -4.106 4.305 -9.970 1.00 0.00 C ATOM 69 CD LYS A 4 -3.599 5.711 -10.256 1.00 0.00 C ATOM 70 CE LYS A 4 -4.559 6.478 -11.151 1.00 0.00 C ATOM 71 NZ LYS A 4 -5.966 6.384 -10.671 1.00 0.00 N ATOM 0 H LYS A 4 -5.404 3.633 -6.276 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.902 2.217 -8.177 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.715 3.887 -8.622 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.645 5.168 -8.087 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.292 3.591 -10.098 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.877 4.042 -10.694 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.466 6.249 -9.317 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.620 5.656 -10.733 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.259 7.525 -11.191 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.496 6.089 -12.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.495 7.224 -10.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.411 5.531 -11.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.976 6.331 -9.632 1.00 0.00 H new ATOM 85 N ASP A 5 -2.246 4.430 -6.435 1.00 0.00 N ATOM 86 CA ASP A 5 -0.914 4.940 -6.135 1.00 0.00 C ATOM 87 C ASP A 5 -0.065 3.872 -5.449 1.00 0.00 C ATOM 88 O ASP A 5 1.095 3.666 -5.804 1.00 0.00 O ATOM 89 CB ASP A 5 -1.008 6.181 -5.247 1.00 0.00 C ATOM 90 CG ASP A 5 -1.911 7.247 -5.836 1.00 0.00 C ATOM 91 OD1 ASP A 5 -1.788 7.527 -7.048 1.00 0.00 O ATOM 92 OD2 ASP A 5 -2.742 7.803 -5.087 1.00 0.00 O ATOM 0 H ASP A 5 -2.967 4.722 -5.776 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.435 5.211 -7.076 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.383 5.894 -4.265 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.011 6.595 -5.099 1.00 0.00 H new ATOM 97 N VAL A 6 -0.654 3.198 -4.466 1.00 0.00 N ATOM 98 CA VAL A 6 0.036 2.156 -3.729 1.00 0.00 C ATOM 99 C VAL A 6 0.562 1.073 -4.667 1.00 0.00 C ATOM 100 O VAL A 6 1.737 0.712 -4.618 1.00 0.00 O ATOM 101 CB VAL A 6 -0.892 1.510 -2.685 1.00 0.00 C ATOM 102 CG1 VAL A 6 -0.075 0.783 -1.643 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.788 2.551 -2.026 1.00 0.00 C ATOM 0 H VAL A 6 -1.614 3.360 -4.163 1.00 0.00 H new ATOM 0 HA VAL A 6 0.877 2.627 -3.220 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.533 0.793 -3.197 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.741 0.330 -0.909 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.518 0.005 -2.124 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.588 1.489 -1.143 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.432 2.065 -1.293 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.171 3.299 -1.527 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.402 3.035 -2.785 1.00 0.00 H new ATOM 113 N ILE A 7 -0.319 0.558 -5.520 1.00 0.00 N ATOM 114 CA ILE A 7 0.053 -0.483 -6.470 1.00 0.00 C ATOM 115 C ILE A 7 1.176 -0.013 -7.392 1.00 0.00 C ATOM 116 O ILE A 7 1.981 -0.814 -7.864 1.00 0.00 O ATOM 117 CB ILE A 7 -1.159 -0.921 -7.320 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.208 -1.599 -6.435 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.723 -1.852 -8.442 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.418 -2.091 -7.200 1.00 0.00 C ATOM 0 H ILE A 7 -1.296 0.846 -5.572 1.00 0.00 H new ATOM 0 HA ILE A 7 0.405 -1.336 -5.890 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.604 -0.034 -7.771 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.747 -2.441 -5.920 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.534 -0.896 -5.668 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.593 -2.148 -9.028 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.010 -1.337 -9.086 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.253 -2.739 -8.017 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.119 -2.560 -6.510 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.903 -1.249 -7.694 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.104 -2.819 -7.948 1.00 0.00 H new ATOM 132 N ASP A 8 1.225 1.291 -7.644 1.00 0.00 N ATOM 133 CA ASP A 8 2.249 1.864 -8.504 1.00 0.00 C ATOM 134 C ASP A 8 3.578 1.955 -7.765 1.00 0.00 C ATOM 135 O ASP A 8 4.645 1.941 -8.377 1.00 0.00 O ATOM 136 CB ASP A 8 1.821 3.253 -8.990 1.00 0.00 C ATOM 137 CG ASP A 8 1.874 3.377 -10.500 1.00 0.00 C ATOM 138 OD1 ASP A 8 2.765 2.755 -11.116 1.00 0.00 O ATOM 139 OD2 ASP A 8 1.025 4.098 -11.065 1.00 0.00 O ATOM 0 H ASP A 8 0.566 1.970 -7.263 1.00 0.00 H new ATOM 0 HA ASP A 8 2.375 1.212 -9.369 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.807 3.459 -8.646 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.469 4.007 -8.543 1.00 0.00 H new ATOM 144 N HIS A 9 3.502 2.046 -6.441 1.00 0.00 N ATOM 145 CA HIS A 9 4.694 2.134 -5.613 1.00 0.00 C ATOM 146 C HIS A 9 5.246 0.741 -5.317 1.00 0.00 C ATOM 147 O HIS A 9 6.453 0.561 -5.151 1.00 0.00 O ATOM 148 CB HIS A 9 4.378 2.869 -4.307 1.00 0.00 C ATOM 149 CG HIS A 9 5.489 2.828 -3.302 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.275 3.921 -3.001 1.00 0.00 N ATOM 151 CD2 HIS A 9 5.942 1.817 -2.524 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.163 3.582 -2.084 1.00 0.00 C ATOM 153 NE2 HIS A 9 6.982 2.311 -1.777 1.00 0.00 N ATOM 0 H HIS A 9 2.625 2.061 -5.920 1.00 0.00 H new ATOM 0 HA HIS A 9 5.453 2.696 -6.157 1.00 0.00 H new ATOM 0 HB2 HIS A 9 4.145 3.909 -4.534 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.484 2.432 -3.863 1.00 0.00 H new ATOM 0 HD1 HIS A 9 6.185 4.846 -3.421 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.556 0.809 -2.496 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.911 4.234 -1.658 1.00 0.00 H new ATOM 162 N PHE A 10 4.351 -0.238 -5.251 1.00 0.00 N ATOM 163 CA PHE A 10 4.737 -1.615 -4.971 1.00 0.00 C ATOM 164 C PHE A 10 4.930 -2.407 -6.261 1.00 0.00 C ATOM 165 O PHE A 10 5.727 -3.344 -6.311 1.00 0.00 O ATOM 166 CB PHE A 10 3.678 -2.287 -4.102 1.00 0.00 C ATOM 167 CG PHE A 10 3.806 -1.940 -2.649 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.641 -2.673 -1.827 1.00 0.00 C ATOM 169 CD2 PHE A 10 3.096 -0.882 -2.111 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.768 -2.356 -0.486 1.00 0.00 C ATOM 171 CE2 PHE A 10 3.216 -0.558 -0.773 1.00 0.00 C ATOM 172 CZ PHE A 10 4.053 -1.297 0.041 1.00 0.00 C ATOM 0 H PHE A 10 3.349 -0.102 -5.388 1.00 0.00 H new ATOM 0 HA PHE A 10 5.687 -1.598 -4.437 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.689 -1.995 -4.454 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.752 -3.368 -4.220 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.200 -3.502 -2.236 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.440 -0.302 -2.744 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.424 -2.935 0.147 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.657 0.271 -0.365 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.148 -1.048 1.087 1.00 0.00 H new ATOM 182 N GLY A 11 4.192 -2.031 -7.299 1.00 0.00 N ATOM 183 CA GLY A 11 4.293 -2.722 -8.570 1.00 0.00 C ATOM 184 C GLY A 11 3.356 -3.910 -8.650 1.00 0.00 C ATOM 185 O GLY A 11 2.570 -4.030 -9.591 1.00 0.00 O ATOM 0 H GLY A 11 3.525 -1.259 -7.283 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.066 -2.027 -9.379 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.319 -3.060 -8.718 1.00 0.00 H new ATOM 189 N THR A 12 3.434 -4.786 -7.655 1.00 0.00 N ATOM 190 CA THR A 12 2.583 -5.969 -7.603 1.00 0.00 C ATOM 191 C THR A 12 1.825 -6.023 -6.281 1.00 0.00 C ATOM 192 O THR A 12 2.397 -5.785 -5.216 1.00 0.00 O ATOM 193 CB THR A 12 3.421 -7.236 -7.779 1.00 0.00 C ATOM 194 OG1 THR A 12 4.550 -7.213 -6.923 1.00 0.00 O ATOM 195 CG2 THR A 12 3.921 -7.430 -9.194 1.00 0.00 C ATOM 0 H THR A 12 4.080 -4.699 -6.871 1.00 0.00 H new ATOM 0 HA THR A 12 1.861 -5.909 -8.418 1.00 0.00 H new ATOM 0 HB THR A 12 2.754 -8.061 -7.530 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.073 -8.032 -7.049 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.508 -8.347 -9.250 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.072 -7.501 -9.873 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.544 -6.582 -9.479 1.00 0.00 H new ATOM 203 N GLN A 13 0.533 -6.331 -6.354 1.00 0.00 N ATOM 204 CA GLN A 13 -0.305 -6.410 -5.160 1.00 0.00 C ATOM 205 C GLN A 13 0.340 -7.282 -4.087 1.00 0.00 C ATOM 206 O GLN A 13 0.432 -6.886 -2.925 1.00 0.00 O ATOM 207 CB GLN A 13 -1.687 -6.960 -5.518 1.00 0.00 C ATOM 208 CG GLN A 13 -1.641 -8.272 -6.286 1.00 0.00 C ATOM 209 CD GLN A 13 -3.001 -8.692 -6.805 1.00 0.00 C ATOM 210 OE1 GLN A 13 -3.251 -8.682 -8.010 1.00 0.00 O ATOM 211 NE2 GLN A 13 -3.893 -9.064 -5.892 1.00 0.00 N ATOM 0 H GLN A 13 0.043 -6.530 -7.226 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.412 -5.402 -4.760 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.259 -7.105 -4.602 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.221 -6.219 -6.113 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.951 -8.174 -7.124 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.246 -9.054 -5.638 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.644 -9.057 -4.903 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.827 -9.356 -6.181 1.00 0.00 H new ATOM 220 N ARG A 14 0.788 -8.470 -4.485 1.00 0.00 N ATOM 221 CA ARG A 14 1.426 -9.403 -3.559 1.00 0.00 C ATOM 222 C ARG A 14 2.490 -8.703 -2.716 1.00 0.00 C ATOM 223 O ARG A 14 2.719 -9.067 -1.562 1.00 0.00 O ATOM 224 CB ARG A 14 2.053 -10.565 -4.331 1.00 0.00 C ATOM 225 CG ARG A 14 1.143 -11.776 -4.454 1.00 0.00 C ATOM 226 CD ARG A 14 1.846 -12.935 -5.142 1.00 0.00 C ATOM 227 NE ARG A 14 2.310 -13.937 -4.186 1.00 0.00 N ATOM 228 CZ ARG A 14 3.238 -14.852 -4.464 1.00 0.00 C ATOM 229 NH1 ARG A 14 3.802 -14.894 -5.664 1.00 0.00 N ATOM 230 NH2 ARG A 14 3.601 -15.728 -3.536 1.00 0.00 N ATOM 0 H ARG A 14 0.721 -8.810 -5.444 1.00 0.00 H new ATOM 0 HA ARG A 14 0.659 -9.789 -2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.324 -10.222 -5.329 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.976 -10.864 -3.835 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.813 -12.086 -3.463 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.250 -11.505 -5.017 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.165 -13.401 -5.854 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.695 -12.557 -5.712 1.00 0.00 H new ATOM 0 HE ARG A 14 1.900 -13.936 -3.252 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.526 -14.223 -6.381 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.512 -15.597 -5.870 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.170 -15.700 -2.612 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.311 -16.429 -3.747 1.00 0.00 H new ATOM 244 N ALA A 15 3.135 -7.700 -3.299 1.00 0.00 N ATOM 245 CA ALA A 15 4.172 -6.950 -2.602 1.00 0.00 C ATOM 246 C ALA A 15 3.591 -6.178 -1.421 1.00 0.00 C ATOM 247 O ALA A 15 4.096 -6.263 -0.302 1.00 0.00 O ATOM 248 CB ALA A 15 4.874 -6.001 -3.562 1.00 0.00 C ATOM 0 H ALA A 15 2.958 -7.387 -4.254 1.00 0.00 H new ATOM 0 HA ALA A 15 4.902 -7.661 -2.214 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.646 -5.448 -3.027 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.331 -6.573 -4.370 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.149 -5.302 -3.978 1.00 0.00 H new ATOM 254 N VAL A 16 2.527 -5.423 -1.680 1.00 0.00 N ATOM 255 CA VAL A 16 1.874 -4.635 -0.644 1.00 0.00 C ATOM 256 C VAL A 16 1.457 -5.513 0.532 1.00 0.00 C ATOM 257 O VAL A 16 1.685 -5.165 1.691 1.00 0.00 O ATOM 258 CB VAL A 16 0.629 -3.894 -1.178 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.442 -2.593 -0.428 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.732 -3.629 -2.675 1.00 0.00 C ATOM 0 H VAL A 16 2.099 -5.342 -2.602 1.00 0.00 H new ATOM 0 HA VAL A 16 2.605 -3.898 -0.312 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.238 -4.534 -1.015 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.438 -2.076 -0.810 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.308 -2.801 0.634 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.321 -1.964 -0.566 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.162 -3.106 -3.014 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.610 -3.015 -2.876 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.822 -4.576 -3.207 1.00 0.00 H new ATOM 270 N ALA A 17 0.845 -6.651 0.224 1.00 0.00 N ATOM 271 CA ALA A 17 0.395 -7.578 1.255 1.00 0.00 C ATOM 272 C ALA A 17 1.564 -8.064 2.104 1.00 0.00 C ATOM 273 O ALA A 17 1.414 -8.313 3.301 1.00 0.00 O ATOM 274 CB ALA A 17 -0.327 -8.759 0.623 1.00 0.00 C ATOM 0 H ALA A 17 0.649 -6.953 -0.730 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.299 -7.048 1.908 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.658 -9.444 1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.192 -8.400 0.065 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.351 -9.280 -0.053 1.00 0.00 H new ATOM 280 N LYS A 18 2.729 -8.194 1.480 1.00 0.00 N ATOM 281 CA LYS A 18 3.925 -8.649 2.179 1.00 0.00 C ATOM 282 C LYS A 18 4.492 -7.544 3.066 1.00 0.00 C ATOM 283 O LYS A 18 5.101 -7.817 4.101 1.00 0.00 O ATOM 284 CB LYS A 18 4.984 -9.111 1.174 1.00 0.00 C ATOM 285 CG LYS A 18 5.697 -10.388 1.587 1.00 0.00 C ATOM 286 CD LYS A 18 7.015 -10.090 2.280 1.00 0.00 C ATOM 287 CE LYS A 18 7.676 -11.362 2.787 1.00 0.00 C ATOM 288 NZ LYS A 18 8.088 -12.258 1.671 1.00 0.00 N ATOM 0 H LYS A 18 2.871 -7.991 0.491 1.00 0.00 H new ATOM 0 HA LYS A 18 3.647 -9.490 2.814 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.510 -9.266 0.205 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.721 -8.318 1.045 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.056 -10.964 2.254 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.879 -11.005 0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.685 -9.581 1.587 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.843 -9.410 3.114 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.549 -11.103 3.386 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.986 -11.893 3.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.638 -13.055 2.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.242 -12.621 1.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.672 -11.725 0.995 1.00 0.00 H new ATOM 302 N ALA A 19 4.289 -6.297 2.653 1.00 0.00 N ATOM 303 CA ALA A 19 4.781 -5.152 3.409 1.00 0.00 C ATOM 304 C ALA A 19 4.003 -4.980 4.710 1.00 0.00 C ATOM 305 O ALA A 19 4.592 -4.837 5.783 1.00 0.00 O ATOM 306 CB ALA A 19 4.693 -3.887 2.569 1.00 0.00 C ATOM 0 H ALA A 19 3.787 -6.054 1.799 1.00 0.00 H new ATOM 0 HA ALA A 19 5.826 -5.335 3.661 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.064 -3.040 3.147 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.297 -4.005 1.669 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.655 -3.708 2.288 1.00 0.00 H new ATOM 312 N LEU A 20 2.679 -4.996 4.608 1.00 0.00 N ATOM 313 CA LEU A 20 1.819 -4.842 5.776 1.00 0.00 C ATOM 314 C LEU A 20 1.701 -6.157 6.541 1.00 0.00 C ATOM 315 O LEU A 20 1.588 -6.166 7.767 1.00 0.00 O ATOM 316 CB LEU A 20 0.432 -4.357 5.354 1.00 0.00 C ATOM 317 CG LEU A 20 0.425 -3.166 4.395 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.886 -3.107 3.627 1.00 0.00 C ATOM 319 CD2 LEU A 20 0.659 -1.869 5.154 1.00 0.00 C ATOM 0 H LEU A 20 2.177 -5.114 3.728 1.00 0.00 H new ATOM 0 HA LEU A 20 2.270 -4.099 6.434 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.098 -5.185 4.884 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.129 -4.087 6.249 1.00 0.00 H new ATOM 0 HG LEU A 20 1.236 -3.296 3.679 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.873 -2.253 2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.013 -4.024 3.052 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.714 -3.001 4.328 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.651 -1.032 4.456 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.130 -1.732 5.893 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.625 -1.911 5.658 1.00 0.00 H new ATOM 331 N GLY A 21 1.728 -7.265 5.808 1.00 0.00 N ATOM 332 CA GLY A 21 1.623 -8.570 6.433 1.00 0.00 C ATOM 333 C GLY A 21 0.273 -9.220 6.201 1.00 0.00 C ATOM 334 O GLY A 21 -0.183 -10.023 7.014 1.00 0.00 O ATOM 0 H GLY A 21 1.821 -7.282 4.792 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.407 -9.220 6.043 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.795 -8.471 7.505 1.00 0.00 H new ATOM 338 N ILE A 22 -0.368 -8.869 5.091 1.00 0.00 N ATOM 339 CA ILE A 22 -1.673 -9.423 4.754 1.00 0.00 C ATOM 340 C ILE A 22 -1.602 -10.260 3.481 1.00 0.00 C ATOM 341 O ILE A 22 -0.538 -10.406 2.881 1.00 0.00 O ATOM 342 CB ILE A 22 -2.723 -8.313 4.567 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.260 -7.316 3.501 1.00 0.00 C ATOM 344 CG2 ILE A 22 -2.985 -7.602 5.886 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.262 -6.218 3.222 1.00 0.00 C ATOM 0 H ILE A 22 -0.004 -8.203 4.410 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.972 -10.058 5.588 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.655 -8.769 4.232 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.320 -6.866 3.820 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.057 -7.855 2.575 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.730 -6.820 5.736 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.354 -8.319 6.619 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.059 -7.156 6.249 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.866 -5.550 2.457 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.196 -6.658 2.872 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.447 -5.654 4.136 1.00 0.00 H new ATOM 357 N SER A 23 -2.743 -10.808 3.074 1.00 0.00 N ATOM 358 CA SER A 23 -2.810 -11.630 1.872 1.00 0.00 C ATOM 359 C SER A 23 -3.068 -10.770 0.639 1.00 0.00 C ATOM 360 O SER A 23 -3.497 -9.620 0.751 1.00 0.00 O ATOM 361 CB SER A 23 -3.907 -12.686 2.011 1.00 0.00 C ATOM 362 OG SER A 23 -3.669 -13.528 3.124 1.00 0.00 O ATOM 0 H SER A 23 -3.633 -10.697 3.559 1.00 0.00 H new ATOM 0 HA SER A 23 -1.849 -12.130 1.750 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.875 -12.197 2.122 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.956 -13.285 1.102 1.00 0.00 H new ATOM 0 HG SER A 23 -4.386 -14.193 3.191 1.00 0.00 H new ATOM 368 N ASP A 24 -2.806 -11.332 -0.536 1.00 0.00 N ATOM 369 CA ASP A 24 -3.011 -10.616 -1.788 1.00 0.00 C ATOM 370 C ASP A 24 -4.484 -10.272 -1.985 1.00 0.00 C ATOM 371 O ASP A 24 -4.819 -9.245 -2.578 1.00 0.00 O ATOM 372 CB ASP A 24 -2.510 -11.453 -2.967 1.00 0.00 C ATOM 373 CG ASP A 24 -3.206 -12.796 -3.058 1.00 0.00 C ATOM 374 OD1 ASP A 24 -3.667 -13.299 -2.011 1.00 0.00 O ATOM 375 OD2 ASP A 24 -3.291 -13.346 -4.176 1.00 0.00 O ATOM 0 H ASP A 24 -2.451 -12.282 -0.647 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.443 -9.687 -1.742 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.668 -10.901 -3.894 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.436 -11.609 -2.868 1.00 0.00 H new ATOM 380 N ALA A 25 -5.360 -11.135 -1.483 1.00 0.00 N ATOM 381 CA ALA A 25 -6.798 -10.922 -1.605 1.00 0.00 C ATOM 382 C ALA A 25 -7.219 -9.619 -0.936 1.00 0.00 C ATOM 383 O ALA A 25 -8.015 -8.857 -1.485 1.00 0.00 O ATOM 384 CB ALA A 25 -7.557 -12.095 -1.001 1.00 0.00 C ATOM 0 H ALA A 25 -5.100 -11.988 -0.988 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.041 -10.851 -2.665 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.629 -11.924 -1.098 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.287 -13.012 -1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.299 -12.191 0.054 1.00 0.00 H new ATOM 390 N ALA A 26 -6.679 -9.368 0.252 1.00 0.00 N ATOM 391 CA ALA A 26 -6.999 -8.155 0.996 1.00 0.00 C ATOM 392 C ALA A 26 -6.643 -6.908 0.194 1.00 0.00 C ATOM 393 O ALA A 26 -7.371 -5.915 0.215 1.00 0.00 O ATOM 394 CB ALA A 26 -6.273 -8.150 2.333 1.00 0.00 C ATOM 0 H ALA A 26 -6.018 -9.988 0.720 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.074 -8.143 1.178 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.521 -7.239 2.878 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.580 -9.017 2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.197 -8.190 2.163 1.00 0.00 H new ATOM 400 N VAL A 27 -5.519 -6.967 -0.513 1.00 0.00 N ATOM 401 CA VAL A 27 -5.068 -5.842 -1.323 1.00 0.00 C ATOM 402 C VAL A 27 -6.051 -5.546 -2.450 1.00 0.00 C ATOM 403 O VAL A 27 -6.495 -4.411 -2.619 1.00 0.00 O ATOM 404 CB VAL A 27 -3.676 -6.108 -1.928 1.00 0.00 C ATOM 405 CG1 VAL A 27 -3.151 -4.865 -2.632 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.704 -6.568 -0.852 1.00 0.00 C ATOM 0 H VAL A 27 -4.905 -7.781 -0.541 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.010 -4.979 -0.660 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.769 -6.904 -2.667 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.167 -5.073 -3.052 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.835 -4.584 -3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.074 -4.047 -1.916 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.727 -6.751 -1.299 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.615 -5.796 -0.088 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.073 -7.487 -0.397 1.00 0.00 H new ATOM 416 N SER A 28 -6.388 -6.576 -3.220 1.00 0.00 N ATOM 417 CA SER A 28 -7.319 -6.425 -4.333 1.00 0.00 C ATOM 418 C SER A 28 -8.701 -6.017 -3.834 1.00 0.00 C ATOM 419 O SER A 28 -9.421 -5.279 -4.506 1.00 0.00 O ATOM 420 CB SER A 28 -7.414 -7.730 -5.126 1.00 0.00 C ATOM 421 OG SER A 28 -7.140 -8.850 -4.302 1.00 0.00 O ATOM 0 H SER A 28 -6.031 -7.523 -3.094 1.00 0.00 H new ATOM 0 HA SER A 28 -6.942 -5.638 -4.986 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.411 -7.826 -5.555 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.710 -7.706 -5.958 1.00 0.00 H new ATOM 0 HG SER A 28 -7.577 -8.731 -3.433 1.00 0.00 H new ATOM 427 N GLN A 29 -9.065 -6.504 -2.651 1.00 0.00 N ATOM 428 CA GLN A 29 -10.360 -6.190 -2.064 1.00 0.00 C ATOM 429 C GLN A 29 -10.480 -4.699 -1.753 1.00 0.00 C ATOM 430 O GLN A 29 -11.580 -4.169 -1.626 1.00 0.00 O ATOM 431 CB GLN A 29 -10.570 -7.006 -0.787 1.00 0.00 C ATOM 432 CG GLN A 29 -11.980 -7.567 -0.654 1.00 0.00 C ATOM 433 CD GLN A 29 -12.030 -9.070 -0.859 1.00 0.00 C ATOM 434 OE1 GLN A 29 -11.480 -9.595 -1.824 1.00 0.00 O ATOM 435 NE2 GLN A 29 -12.700 -9.768 0.052 1.00 0.00 N ATOM 0 H GLN A 29 -8.481 -7.117 -2.082 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.130 -6.449 -2.790 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.856 -7.829 -0.769 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.354 -6.378 0.077 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.372 -7.325 0.334 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.630 -7.083 -1.382 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.141 -9.290 0.838 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.773 -10.782 -0.034 1.00 0.00 H new ATOM 444 N TRP A 30 -9.337 -4.026 -1.630 1.00 0.00 N ATOM 445 CA TRP A 30 -9.319 -2.598 -1.333 1.00 0.00 C ATOM 446 C TRP A 30 -10.160 -1.816 -2.335 1.00 0.00 C ATOM 447 O TRP A 30 -10.530 -2.335 -3.388 1.00 0.00 O ATOM 448 CB TRP A 30 -7.881 -2.072 -1.346 1.00 0.00 C ATOM 449 CG TRP A 30 -7.056 -2.549 -0.187 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.508 -3.160 0.948 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.635 -2.449 -0.051 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.453 -3.447 1.781 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.293 -3.021 1.189 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.617 -1.933 -0.858 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.976 -3.091 1.641 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.311 -2.002 -0.409 1.00 0.00 C ATOM 457 CH2 TRP A 30 -3.001 -2.578 0.829 1.00 0.00 C ATOM 0 H TRP A 30 -8.414 -4.447 -1.732 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.747 -2.458 -0.340 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.399 -2.379 -2.275 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.902 -0.982 -1.342 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.543 -3.385 1.160 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.522 -3.903 2.691 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.846 -1.488 -1.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.734 -3.533 2.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.517 -1.605 -1.024 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.971 -2.618 1.150 1.00 0.00 H new ATOM 468 N LYS A 31 -10.450 -0.565 -2.001 1.00 0.00 N ATOM 469 CA LYS A 31 -11.250 0.295 -2.868 1.00 0.00 C ATOM 470 C LYS A 31 -10.470 1.548 -3.250 1.00 0.00 C ATOM 471 O LYS A 31 -9.254 1.597 -3.097 1.00 0.00 O ATOM 472 CB LYS A 31 -12.560 0.683 -2.172 1.00 0.00 C ATOM 473 CG LYS A 31 -13.240 -0.475 -1.457 1.00 0.00 C ATOM 474 CD LYS A 31 -14.270 0.016 -0.451 1.00 0.00 C ATOM 475 CE LYS A 31 -14.210 -0.780 0.845 1.00 0.00 C ATOM 476 NZ LYS A 31 -15.440 -1.590 1.056 1.00 0.00 N ATOM 0 H LYS A 31 -10.143 -0.122 -1.135 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.484 -0.259 -3.777 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.357 1.475 -1.451 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -13.246 1.094 -2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -13.725 -1.121 -2.189 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -12.490 -1.079 -0.946 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -14.098 1.071 -0.239 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -15.268 -0.064 -0.882 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -13.341 -1.438 0.827 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -14.076 -0.098 1.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -15.360 -2.117 1.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -16.267 -0.961 1.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -15.554 -2.259 0.268 1.00 0.00 H new ATOM 490 N GLU A 32 -11.180 2.560 -3.747 1.00 0.00 N ATOM 491 CA GLU A 32 -10.540 3.814 -4.147 1.00 0.00 C ATOM 492 C GLU A 32 -9.617 4.331 -3.051 1.00 0.00 C ATOM 493 O GLU A 32 -8.633 5.016 -3.329 1.00 0.00 O ATOM 494 CB GLU A 32 -11.610 4.866 -4.473 1.00 0.00 C ATOM 495 CG GLU A 32 -11.770 5.127 -5.963 1.00 0.00 C ATOM 496 CD GLU A 32 -12.610 6.354 -6.253 1.00 0.00 C ATOM 497 OE1 GLU A 32 -13.840 6.292 -6.053 1.00 0.00 O ATOM 498 OE2 GLU A 32 -12.030 7.379 -6.679 1.00 0.00 O ATOM 0 H GLU A 32 -12.191 2.538 -3.882 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.939 3.623 -5.036 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.566 4.539 -4.065 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.353 5.800 -3.974 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.785 5.250 -6.414 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.229 4.257 -6.433 1.00 0.00 H new ATOM 505 N VAL A 33 -9.937 3.993 -1.805 1.00 0.00 N ATOM 506 CA VAL A 33 -9.132 4.415 -0.666 1.00 0.00 C ATOM 507 C VAL A 33 -8.795 3.230 0.231 1.00 0.00 C ATOM 508 O VAL A 33 -9.684 2.606 0.811 1.00 0.00 O ATOM 509 CB VAL A 33 -9.855 5.489 0.168 1.00 0.00 C ATOM 510 CG1 VAL A 33 -8.928 6.055 1.232 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.380 6.597 -0.730 1.00 0.00 C ATOM 0 H VAL A 33 -10.750 3.427 -1.560 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.212 4.840 -1.067 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.703 5.022 0.668 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.457 6.812 1.810 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.603 5.253 1.895 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.058 6.506 0.754 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -10.888 7.347 -0.124 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.548 7.061 -1.259 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.081 6.179 -1.452 1.00 0.00 H new ATOM 521 N ILE A 34 -7.507 2.923 0.343 1.00 0.00 N ATOM 522 CA ILE A 34 -7.054 1.809 1.169 1.00 0.00 C ATOM 523 C ILE A 34 -7.527 1.962 2.613 1.00 0.00 C ATOM 524 O ILE A 34 -7.785 3.073 3.075 1.00 0.00 O ATOM 525 CB ILE A 34 -5.518 1.677 1.154 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.860 3.048 1.322 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.057 1.017 -0.135 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.391 2.972 1.673 1.00 0.00 C ATOM 0 H ILE A 34 -6.758 3.430 -0.128 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.490 0.907 0.740 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.216 1.048 1.991 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.976 3.614 0.398 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.384 3.601 2.102 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.970 0.931 -0.131 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.500 0.024 -0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.370 1.622 -0.986 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.989 3.980 1.777 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.269 2.434 2.613 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.855 2.447 0.882 1.00 0.00 H new ATOM 540 N PRO A 35 -7.646 0.840 3.344 1.00 0.00 N ATOM 541 CA PRO A 35 -8.091 0.852 4.741 1.00 0.00 C ATOM 542 C PRO A 35 -7.310 1.849 5.592 1.00 0.00 C ATOM 543 O PRO A 35 -6.207 2.259 5.233 1.00 0.00 O ATOM 544 CB PRO A 35 -7.823 -0.579 5.210 1.00 0.00 C ATOM 545 CG PRO A 35 -7.890 -1.400 3.971 1.00 0.00 C ATOM 546 CD PRO A 35 -7.360 -0.527 2.867 1.00 0.00 C ATOM 0 HA PRO A 35 -9.133 1.157 4.834 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.847 -0.663 5.689 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.565 -0.902 5.940 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.294 -2.307 4.071 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -8.914 -1.712 3.764 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.293 -0.682 2.709 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.856 -0.733 1.918 1.00 0.00 H new ATOM 554 N GLU A 36 -7.894 2.235 6.722 1.00 0.00 N ATOM 555 CA GLU A 36 -7.259 3.187 7.627 1.00 0.00 C ATOM 556 C GLU A 36 -6.018 2.583 8.277 1.00 0.00 C ATOM 557 O GLU A 36 -5.034 3.280 8.524 1.00 0.00 O ATOM 558 CB GLU A 36 -8.249 3.630 8.706 1.00 0.00 C ATOM 559 CG GLU A 36 -7.668 4.623 9.700 1.00 0.00 C ATOM 560 CD GLU A 36 -8.127 4.361 11.120 1.00 0.00 C ATOM 561 OE1 GLU A 36 -7.467 3.562 11.818 1.00 0.00 O ATOM 562 OE2 GLU A 36 -9.145 4.953 11.535 1.00 0.00 O ATOM 0 H GLU A 36 -8.807 1.903 7.033 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.952 4.054 7.043 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.119 4.077 8.226 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.600 2.751 9.247 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.580 4.578 9.660 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.956 5.633 9.409 1.00 0.00 H new ATOM 569 N LYS A 37 -6.070 1.284 8.556 1.00 0.00 N ATOM 570 CA LYS A 37 -4.949 0.591 9.182 1.00 0.00 C ATOM 571 C LYS A 37 -3.907 0.177 8.149 1.00 0.00 C ATOM 572 O LYS A 37 -2.735 -0.008 8.478 1.00 0.00 O ATOM 573 CB LYS A 37 -5.446 -0.636 9.951 1.00 0.00 C ATOM 574 CG LYS A 37 -5.502 -0.430 11.456 1.00 0.00 C ATOM 575 CD LYS A 37 -4.131 -0.592 12.092 1.00 0.00 C ATOM 576 CE LYS A 37 -3.765 -2.058 12.261 1.00 0.00 C ATOM 577 NZ LYS A 37 -3.128 -2.616 11.038 1.00 0.00 N ATOM 0 H LYS A 37 -6.876 0.691 8.359 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.476 1.282 9.880 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.440 -0.901 9.592 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.792 -1.481 9.732 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.890 0.565 11.674 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.196 -1.146 11.897 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.381 -0.098 11.474 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.119 -0.098 13.064 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.085 -2.167 13.106 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.662 -2.631 12.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.803 -3.236 10.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.849 -1.838 10.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.286 -3.165 11.305 1.00 0.00 H new ATOM 591 N ASP A 38 -4.333 0.036 6.898 1.00 0.00 N ATOM 592 CA ASP A 38 -3.424 -0.352 5.828 1.00 0.00 C ATOM 593 C ASP A 38 -2.619 0.851 5.355 1.00 0.00 C ATOM 594 O ASP A 38 -1.413 0.752 5.124 1.00 0.00 O ATOM 595 CB ASP A 38 -4.202 -0.958 4.659 1.00 0.00 C ATOM 596 CG ASP A 38 -4.989 -2.189 5.067 1.00 0.00 C ATOM 597 OD1 ASP A 38 -5.409 -2.263 6.241 1.00 0.00 O ATOM 598 OD2 ASP A 38 -5.186 -3.078 4.213 1.00 0.00 O ATOM 0 H ASP A 38 -5.298 0.184 6.602 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.736 -1.104 6.216 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.885 -0.211 4.254 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.508 -1.221 3.861 1.00 0.00 H new ATOM 603 N ALA A 39 -3.291 1.989 5.223 1.00 0.00 N ATOM 604 CA ALA A 39 -2.636 3.215 4.790 1.00 0.00 C ATOM 605 C ALA A 39 -1.597 3.663 5.814 1.00 0.00 C ATOM 606 O ALA A 39 -0.623 4.334 5.471 1.00 0.00 O ATOM 607 CB ALA A 39 -3.665 4.313 4.566 1.00 0.00 C ATOM 0 H ALA A 39 -4.289 2.087 5.410 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.125 3.016 3.848 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.161 5.224 4.243 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.372 3.998 3.799 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.200 4.505 5.496 1.00 0.00 H new ATOM 613 N TYR A 40 -1.813 3.288 7.072 1.00 0.00 N ATOM 614 CA TYR A 40 -0.896 3.650 8.147 1.00 0.00 C ATOM 615 C TYR A 40 0.456 2.964 7.968 1.00 0.00 C ATOM 616 O TYR A 40 1.461 3.616 7.683 1.00 0.00 O ATOM 617 CB TYR A 40 -1.497 3.274 9.501 1.00 0.00 C ATOM 618 CG TYR A 40 -0.617 3.634 10.675 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.528 4.945 11.125 1.00 0.00 C ATOM 620 CD2 TYR A 40 0.124 2.661 11.334 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.276 5.278 12.198 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.931 2.986 12.408 1.00 0.00 C ATOM 623 CZ TYR A 40 1.003 4.296 12.836 1.00 0.00 C ATOM 624 OH TYR A 40 1.804 4.623 13.906 1.00 0.00 O ATOM 0 H TYR A 40 -2.615 2.734 7.371 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.740 4.728 8.111 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.460 3.773 9.613 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.690 2.201 9.518 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -1.097 5.717 10.628 1.00 0.00 H new ATOM 0 HD2 TYR A 40 0.069 1.635 11.002 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.335 6.302 12.535 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.502 2.219 12.910 1.00 0.00 H new ATOM 0 HH TYR A 40 2.247 3.816 14.242 1.00 0.00 H new ATOM 634 N ARG A 41 0.473 1.647 8.144 1.00 0.00 N ATOM 635 CA ARG A 41 1.703 0.872 8.007 1.00 0.00 C ATOM 636 C ARG A 41 2.338 1.084 6.635 1.00 0.00 C ATOM 637 O ARG A 41 3.555 0.984 6.482 1.00 0.00 O ATOM 638 CB ARG A 41 1.417 -0.616 8.225 1.00 0.00 C ATOM 639 CG ARG A 41 1.226 -0.990 9.686 1.00 0.00 C ATOM 640 CD ARG A 41 -0.207 -1.409 9.976 1.00 0.00 C ATOM 641 NE ARG A 41 -0.646 -0.985 11.302 1.00 0.00 N ATOM 642 CZ ARG A 41 -0.308 -1.608 12.430 1.00 0.00 C ATOM 643 NH1 ARG A 41 0.474 -2.680 12.396 1.00 0.00 N ATOM 644 NH2 ARG A 41 -0.751 -1.157 13.594 1.00 0.00 N ATOM 0 H ARG A 41 -0.350 1.093 8.382 1.00 0.00 H new ATOM 0 HA ARG A 41 2.405 1.218 8.766 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.521 -0.891 7.668 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.240 -1.200 7.813 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.903 -1.804 9.945 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.492 -0.142 10.317 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.869 -0.982 9.222 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.290 -2.493 9.896 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.247 -0.163 11.369 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.820 -3.031 11.503 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.729 -3.153 13.263 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -1.351 -0.333 13.627 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -0.492 -1.634 14.458 1.00 0.00 H new ATOM 658 N LEU A 42 1.507 1.378 5.640 1.00 0.00 N ATOM 659 CA LEU A 42 1.989 1.602 4.283 1.00 0.00 C ATOM 660 C LEU A 42 2.987 2.755 4.239 1.00 0.00 C ATOM 661 O LEU A 42 3.925 2.748 3.441 1.00 0.00 O ATOM 662 CB LEU A 42 0.815 1.888 3.344 1.00 0.00 C ATOM 663 CG LEU A 42 0.236 0.658 2.644 1.00 0.00 C ATOM 664 CD1 LEU A 42 -1.042 1.020 1.901 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.260 0.057 1.693 1.00 0.00 C ATOM 0 H LEU A 42 0.497 1.467 5.749 1.00 0.00 H new ATOM 0 HA LEU A 42 2.498 0.697 3.952 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.021 2.370 3.915 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.140 2.600 2.586 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.009 -0.088 3.400 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.440 0.133 1.409 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.778 1.404 2.608 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.825 1.783 1.153 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.832 -0.818 1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.536 0.796 0.941 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.147 -0.239 2.253 1.00 0.00 H new ATOM 677 N GLU A 43 2.780 3.747 5.100 1.00 0.00 N ATOM 678 CA GLU A 43 3.661 4.908 5.157 1.00 0.00 C ATOM 679 C GLU A 43 5.042 4.532 5.692 1.00 0.00 C ATOM 680 O GLU A 43 6.018 5.246 5.466 1.00 0.00 O ATOM 681 CB GLU A 43 3.042 5.999 6.035 1.00 0.00 C ATOM 682 CG GLU A 43 3.892 7.255 6.136 1.00 0.00 C ATOM 683 CD GLU A 43 3.381 8.221 7.187 1.00 0.00 C ATOM 684 OE1 GLU A 43 2.769 7.756 8.171 1.00 0.00 O ATOM 685 OE2 GLU A 43 3.591 9.442 7.025 1.00 0.00 O ATOM 0 H GLU A 43 2.009 3.770 5.768 1.00 0.00 H new ATOM 0 HA GLU A 43 3.781 5.286 4.142 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.063 6.264 5.635 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.879 5.599 7.036 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.919 6.976 6.372 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.912 7.755 5.167 1.00 0.00 H new ATOM 692 N ILE A 44 5.120 3.410 6.402 1.00 0.00 N ATOM 693 CA ILE A 44 6.383 2.951 6.967 1.00 0.00 C ATOM 694 C ILE A 44 7.148 2.076 5.980 1.00 0.00 C ATOM 695 O ILE A 44 8.333 2.293 5.731 1.00 0.00 O ATOM 696 CB ILE A 44 6.161 2.162 8.270 1.00 0.00 C ATOM 697 CG1 ILE A 44 5.238 2.951 9.207 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.500 1.862 8.935 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.468 2.676 10.678 1.00 0.00 C ATOM 0 H ILE A 44 4.324 2.803 6.599 1.00 0.00 H new ATOM 0 HA ILE A 44 6.971 3.843 7.185 1.00 0.00 H new ATOM 0 HB ILE A 44 5.680 1.211 8.040 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.375 4.016 9.022 1.00 0.00 H new ATOM 0 HG13 ILE A 44 4.202 2.716 8.962 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.332 1.304 9.856 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.117 1.270 8.259 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.009 2.798 9.166 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.776 3.273 11.272 1.00 0.00 H new ATOM 0 HD12 ILE A 44 5.302 1.618 10.881 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.492 2.939 10.942 1.00 0.00 H new ATOM 711 N VAL A 45 6.463 1.083 5.424 1.00 0.00 N ATOM 712 CA VAL A 45 7.078 0.169 4.465 1.00 0.00 C ATOM 713 C VAL A 45 7.624 0.920 3.256 1.00 0.00 C ATOM 714 O VAL A 45 8.674 0.570 2.717 1.00 0.00 O ATOM 715 CB VAL A 45 6.080 -0.899 3.974 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.941 -2.012 5.000 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.728 -0.274 3.666 1.00 0.00 C ATOM 0 H VAL A 45 5.481 0.889 5.620 1.00 0.00 H new ATOM 0 HA VAL A 45 7.897 -0.322 4.990 1.00 0.00 H new ATOM 0 HB VAL A 45 6.468 -1.332 3.052 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.233 -2.756 4.636 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.911 -2.482 5.160 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.579 -1.597 5.941 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.040 -1.046 3.321 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.329 0.192 4.567 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.845 0.481 2.889 1.00 0.00 H new ATOM 727 N THR A 46 6.901 1.950 2.832 1.00 0.00 N ATOM 728 CA THR A 46 7.301 2.750 1.688 1.00 0.00 C ATOM 729 C THR A 46 8.375 3.775 2.059 1.00 0.00 C ATOM 730 O THR A 46 8.758 4.605 1.235 1.00 0.00 O ATOM 731 CB THR A 46 6.080 3.464 1.111 1.00 0.00 C ATOM 732 OG1 THR A 46 5.489 4.310 2.081 1.00 0.00 O ATOM 733 CG2 THR A 46 5.013 2.514 0.613 1.00 0.00 C ATOM 0 H THR A 46 6.029 2.250 3.269 1.00 0.00 H new ATOM 0 HA THR A 46 7.727 2.080 0.942 1.00 0.00 H new ATOM 0 HB THR A 46 6.453 4.039 0.264 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.753 3.837 2.523 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.174 3.085 0.216 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.426 1.882 -0.173 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.669 1.889 1.437 1.00 0.00 H new ATOM 741 N ALA A 47 8.861 3.716 3.299 1.00 0.00 N ATOM 742 CA ALA A 47 9.887 4.642 3.763 1.00 0.00 C ATOM 743 C ALA A 47 9.340 6.062 3.855 1.00 0.00 C ATOM 744 O ALA A 47 10.059 7.032 3.611 1.00 0.00 O ATOM 745 CB ALA A 47 11.099 4.599 2.842 1.00 0.00 C ATOM 0 H ALA A 47 8.559 3.037 3.997 1.00 0.00 H new ATOM 0 HA ALA A 47 10.196 4.332 4.761 1.00 0.00 H new ATOM 0 HB1 ALA A 47 11.855 5.296 3.203 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.512 3.590 2.830 1.00 0.00 H new ATOM 0 HB3 ALA A 47 10.799 4.880 1.832 1.00 0.00 H new ATOM 751 N GLY A 48 8.064 6.176 4.207 1.00 0.00 N ATOM 752 CA GLY A 48 7.441 7.482 4.327 1.00 0.00 C ATOM 753 C GLY A 48 7.116 8.099 2.980 1.00 0.00 C ATOM 754 O GLY A 48 7.040 9.321 2.853 1.00 0.00 O ATOM 0 H GLY A 48 7.450 5.388 4.411 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.525 7.391 4.911 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.106 8.148 4.877 1.00 0.00 H new ATOM 758 N ALA A 49 6.923 7.254 1.973 1.00 0.00 N ATOM 759 CA ALA A 49 6.602 7.726 0.632 1.00 0.00 C ATOM 760 C ALA A 49 5.307 8.531 0.631 1.00 0.00 C ATOM 761 O ALA A 49 5.301 9.719 0.310 1.00 0.00 O ATOM 762 CB ALA A 49 6.499 6.554 -0.331 1.00 0.00 C ATOM 0 H ALA A 49 6.983 6.240 2.060 1.00 0.00 H new ATOM 0 HA ALA A 49 7.408 8.381 0.301 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.259 6.923 -1.328 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.450 6.022 -0.360 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.714 5.876 0.004 1.00 0.00 H new ATOM 768 N LEU A 50 4.210 7.875 0.996 1.00 0.00 N ATOM 769 CA LEU A 50 2.907 8.528 1.042 1.00 0.00 C ATOM 770 C LEU A 50 2.597 9.016 2.453 1.00 0.00 C ATOM 771 O LEU A 50 2.607 8.237 3.407 1.00 0.00 O ATOM 772 CB LEU A 50 1.815 7.566 0.570 1.00 0.00 C ATOM 773 CG LEU A 50 2.146 6.787 -0.704 1.00 0.00 C ATOM 774 CD1 LEU A 50 1.557 5.385 -0.643 1.00 0.00 C ATOM 775 CD2 LEU A 50 1.633 7.528 -1.930 1.00 0.00 C ATOM 0 H LEU A 50 4.198 6.891 1.264 1.00 0.00 H new ATOM 0 HA LEU A 50 2.934 9.390 0.375 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.608 6.855 1.369 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.899 8.133 0.403 1.00 0.00 H new ATOM 0 HG LEU A 50 3.230 6.700 -0.782 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.803 4.847 -1.558 1.00 0.00 H new ATOM 0 HD12 LEU A 50 1.971 4.853 0.213 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.474 5.450 -0.540 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.877 6.960 -2.827 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.552 7.646 -1.858 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.102 8.510 -1.984 1.00 0.00 H new ATOM 787 N LYS A 51 2.322 10.311 2.581 1.00 0.00 N ATOM 788 CA LYS A 51 2.012 10.900 3.879 1.00 0.00 C ATOM 789 C LYS A 51 0.561 10.629 4.268 1.00 0.00 C ATOM 790 O LYS A 51 -0.366 11.036 3.569 1.00 0.00 O ATOM 791 CB LYS A 51 2.274 12.407 3.856 1.00 0.00 C ATOM 792 CG LYS A 51 1.373 13.168 2.897 1.00 0.00 C ATOM 793 CD LYS A 51 1.803 14.622 2.765 1.00 0.00 C ATOM 794 CE LYS A 51 0.604 15.558 2.721 1.00 0.00 C ATOM 795 NZ LYS A 51 0.593 16.500 3.874 1.00 0.00 N ATOM 0 H LYS A 51 2.308 10.971 1.803 1.00 0.00 H new ATOM 0 HA LYS A 51 2.661 10.438 4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.139 12.806 4.861 1.00 0.00 H new ATOM 0 HB3 LYS A 51 3.314 12.582 3.580 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.396 12.690 1.918 1.00 0.00 H new ATOM 0 HG3 LYS A 51 0.343 13.122 3.250 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.444 14.890 3.605 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.396 14.746 1.859 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.619 16.124 1.790 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.315 14.972 2.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -0.239 17.120 3.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.553 15.961 4.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.458 17.078 3.859 1.00 0.00 H new ATOM 809 N TYR A 52 0.374 9.936 5.387 1.00 0.00 N ATOM 810 CA TYR A 52 -0.962 9.609 5.870 1.00 0.00 C ATOM 811 C TYR A 52 -1.700 10.860 6.332 1.00 0.00 C ATOM 812 O TYR A 52 -1.147 11.689 7.057 1.00 0.00 O ATOM 813 CB TYR A 52 -0.878 8.602 7.018 1.00 0.00 C ATOM 814 CG TYR A 52 -2.186 7.898 7.309 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.291 8.603 7.771 1.00 0.00 C ATOM 816 CD2 TYR A 52 -2.312 6.527 7.126 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.485 7.961 8.040 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.502 5.879 7.393 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.585 6.599 7.850 1.00 0.00 C ATOM 820 OH TYR A 52 -5.771 5.955 8.119 1.00 0.00 O ATOM 0 H TYR A 52 1.131 9.590 5.976 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.519 9.167 5.044 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.120 7.856 6.780 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.546 9.118 7.919 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.215 9.670 7.922 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.466 5.959 6.769 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.335 8.523 8.397 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.584 4.812 7.244 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.491 6.361 7.592 1.00 0.00 H new ATOM 830 N GLN A 53 -2.954 10.987 5.913 1.00 0.00 N ATOM 831 CA GLN A 53 -3.775 12.133 6.285 1.00 0.00 C ATOM 832 C GLN A 53 -5.155 11.675 6.741 1.00 0.00 C ATOM 833 O GLN A 53 -5.717 10.731 6.188 1.00 0.00 O ATOM 834 CB GLN A 53 -3.909 13.100 5.105 1.00 0.00 C ATOM 835 CG GLN A 53 -4.147 12.407 3.772 1.00 0.00 C ATOM 836 CD GLN A 53 -5.184 13.114 2.924 1.00 0.00 C ATOM 837 OE1 GLN A 53 -6.038 12.476 2.307 1.00 0.00 O ATOM 838 NE2 GLN A 53 -5.117 14.440 2.888 1.00 0.00 N ATOM 0 H GLN A 53 -3.425 10.309 5.314 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.286 12.650 7.111 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.733 13.786 5.300 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -3.003 13.702 5.035 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.208 12.354 3.222 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -4.469 11.381 3.952 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -4.393 14.929 3.415 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.790 14.970 2.334 1.00 0.00 H new ATOM 847 N GLU A 54 -5.695 12.344 7.753 1.00 0.00 N ATOM 848 CA GLU A 54 -7.011 11.996 8.284 1.00 0.00 C ATOM 849 C GLU A 54 -8.127 12.689 7.503 1.00 0.00 C ATOM 850 O GLU A 54 -9.062 13.233 8.090 1.00 0.00 O ATOM 851 CB GLU A 54 -7.097 12.370 9.767 1.00 0.00 C ATOM 852 CG GLU A 54 -6.685 11.245 10.703 1.00 0.00 C ATOM 853 CD GLU A 54 -7.550 11.177 11.946 1.00 0.00 C ATOM 854 OE1 GLU A 54 -8.752 10.865 11.817 1.00 0.00 O ATOM 855 OE2 GLU A 54 -7.025 11.435 13.050 1.00 0.00 O ATOM 0 H GLU A 54 -5.244 13.129 8.223 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.143 10.919 8.176 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -6.462 13.236 9.952 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -8.119 12.669 9.999 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.743 10.295 10.172 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.644 11.383 10.996 1.00 0.00 H new ATOM 862 N ASN A 55 -8.026 12.664 6.177 1.00 0.00 N ATOM 863 CA ASN A 55 -9.031 13.287 5.326 1.00 0.00 C ATOM 864 C ASN A 55 -10.130 12.295 4.970 1.00 0.00 C ATOM 865 O ASN A 55 -11.290 12.495 5.311 1.00 0.00 O ATOM 866 CB ASN A 55 -8.384 13.832 4.051 1.00 0.00 C ATOM 867 CG ASN A 55 -7.925 15.269 4.205 1.00 0.00 C ATOM 868 OD1 ASN A 55 -7.149 15.594 5.104 1.00 0.00 O ATOM 869 ND2 ASN A 55 -8.406 16.141 3.326 1.00 0.00 N ATOM 0 H ASN A 55 -7.260 12.220 5.671 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.478 14.114 5.878 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -7.531 13.208 3.784 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.097 13.767 3.229 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -8.134 17.123 3.381 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -9.047 15.829 2.596 1.00 0.00 H new ATOM 876 N ALA A 56 -9.755 11.224 4.279 1.00 0.00 N ATOM 877 CA ALA A 56 -10.700 10.198 3.874 1.00 0.00 C ATOM 878 C ALA A 56 -10.920 9.165 4.978 1.00 0.00 C ATOM 879 O ALA A 56 -11.780 8.297 4.865 1.00 0.00 O ATOM 880 CB ALA A 56 -10.230 9.517 2.599 1.00 0.00 C ATOM 0 H ALA A 56 -8.794 11.046 3.987 1.00 0.00 H new ATOM 0 HA ALA A 56 -11.655 10.687 3.684 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -10.949 8.751 2.309 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -10.146 10.256 1.802 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.258 9.055 2.770 1.00 0.00 H new ATOM 886 N TYR A 57 -10.130 9.258 6.045 1.00 0.00 N ATOM 887 CA TYR A 57 -10.240 8.325 7.162 1.00 0.00 C ATOM 888 C TYR A 57 -10.890 8.997 8.372 1.00 0.00 C ATOM 889 O TYR A 57 -10.590 8.651 9.515 1.00 0.00 O ATOM 890 CB TYR A 57 -8.866 7.782 7.540 1.00 0.00 C ATOM 891 CG TYR A 57 -8.026 7.381 6.348 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.453 6.388 5.475 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.805 7.994 6.099 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.688 6.018 4.387 1.00 0.00 C ATOM 895 CE2 TYR A 57 -6.033 7.630 5.010 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.479 6.641 4.159 1.00 0.00 C ATOM 897 OH TYR A 57 -5.713 6.275 3.074 1.00 0.00 O ATOM 0 H TYR A 57 -9.408 9.969 6.159 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.873 7.495 6.848 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.331 8.539 8.114 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -8.993 6.918 8.192 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.399 5.897 5.650 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.453 8.767 6.766 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -8.035 5.244 3.718 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.087 8.118 4.828 1.00 0.00 H new ATOM 0 HH TYR A 57 -6.297 5.967 2.350 1.00 0.00 H new ATOM 907 N ARG A 58 -11.770 9.953 8.110 1.00 0.00 N ATOM 908 CA ARG A 58 -12.460 10.671 9.178 1.00 0.00 C ATOM 909 C ARG A 58 -13.970 10.667 8.951 1.00 0.00 C ATOM 910 O ARG A 58 -14.490 11.460 8.165 1.00 0.00 O ATOM 911 CB ARG A 58 -11.950 12.110 9.268 1.00 0.00 C ATOM 912 CG ARG A 58 -12.110 12.726 10.650 1.00 0.00 C ATOM 913 CD ARG A 58 -13.570 12.886 11.023 1.00 0.00 C ATOM 914 NE ARG A 58 -13.740 13.663 12.250 1.00 0.00 N ATOM 915 CZ ARG A 58 -13.580 13.163 13.473 1.00 0.00 C ATOM 916 NH1 ARG A 58 -13.240 11.890 13.638 1.00 0.00 N ATOM 917 NH2 ARG A 58 -13.750 13.938 14.534 1.00 0.00 N ATOM 0 H ARG A 58 -12.025 10.251 7.168 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.251 10.160 10.118 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.896 12.132 8.989 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -12.485 12.722 8.542 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.612 12.098 11.389 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.619 13.699 10.675 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -14.101 13.376 10.207 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -14.021 11.902 11.151 1.00 0.00 H new ATOM 0 HE ARG A 58 -13.996 14.646 12.163 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -13.100 11.290 12.825 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -13.119 11.512 14.578 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -14.004 14.919 14.414 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.627 13.554 15.471 1.00 0.00 H new ATOM 931 N GLN A 59 -14.670 9.772 9.641 1.00 0.00 N ATOM 932 CA GLN A 59 -16.110 9.668 9.513 1.00 0.00 C ATOM 933 C GLN A 59 -16.770 9.541 10.881 1.00 0.00 C ATOM 934 O GLN A 59 -17.110 8.440 11.321 1.00 0.00 O ATOM 935 CB GLN A 59 -16.480 8.467 8.641 1.00 0.00 C ATOM 936 CG GLN A 59 -16.420 8.755 7.150 1.00 0.00 C ATOM 937 CD GLN A 59 -17.430 7.947 6.355 1.00 0.00 C ATOM 938 OE1 GLN A 59 -18.600 8.308 6.269 1.00 0.00 O ATOM 939 NE2 GLN A 59 -16.970 6.845 5.771 1.00 0.00 N ATOM 0 H GLN A 59 -14.257 9.108 10.296 1.00 0.00 H new ATOM 0 HA GLN A 59 -16.474 10.579 9.038 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -15.807 7.641 8.870 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -17.487 8.138 8.899 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -16.598 9.817 6.982 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -15.417 8.538 6.782 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -15.988 6.586 5.871 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -17.599 6.258 5.222 1.00 0.00 H new ATOM 948 N ALA A 60 -16.960 10.674 11.552 1.00 0.00 N ATOM 949 CA ALA A 60 -17.580 10.690 12.871 1.00 0.00 C ATOM 950 C ALA A 60 -18.230 12.040 13.155 1.00 0.00 C ATOM 951 O ALA A 60 -17.820 12.758 14.069 1.00 0.00 O ATOM 952 CB ALA A 60 -16.550 10.361 13.941 1.00 0.00 C ATOM 0 H ALA A 60 -16.692 11.594 11.202 1.00 0.00 H new ATOM 0 HA ALA A 60 -18.361 9.930 12.889 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -17.026 10.376 14.921 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -16.135 9.370 13.754 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -15.749 11.100 13.915 1.00 0.00 H new ATOM 958 N ALA A 61 -19.240 12.380 12.369 1.00 0.00 N ATOM 959 CA ALA A 61 -19.950 13.645 12.537 1.00 0.00 C ATOM 960 C ALA A 61 -21.460 13.455 12.386 1.00 0.00 C ATOM 961 O ALA A 61 -22.220 14.179 13.066 1.00 0.00 O ATOM 962 CB ALA A 61 -19.450 14.670 11.533 1.00 0.00 C ATOM 963 OXT ALA A 61 -21.870 12.585 11.590 1.00 0.00 O ATOM 0 H ALA A 61 -19.589 11.799 11.607 1.00 0.00 H new ATOM 0 HA ALA A 61 -19.752 14.009 13.545 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -19.989 15.607 11.671 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -18.384 14.838 11.685 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -19.618 14.300 10.521 1.00 0.00 H new TER 969 ALA A 61