USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 344 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 Single : A 1 VAL N :NH3+ 147:sc= -0.115 (180deg=-0.815) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 141:sc= -0.346 (180deg=-2.66!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc=-0.00265 K(o=-0.0026,f=-1) USER MOD Single : A 24 THR OG1 : rot 90:sc= -0.906 USER MOD Single : A 26 LYS NZ :NH3+ 164:sc=-0.00312 (180deg=-0.104) USER MOD Single : A 27 ASN : amide:sc= -1.41 K(o=-1.4,f=-3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -6.920 -10.430 5.435 1.00 0.00 N ATOM 2 CA VAL A 1 -6.296 -11.508 4.637 1.00 0.00 C ATOM 3 C VAL A 1 -5.077 -10.967 3.894 1.00 0.00 C ATOM 4 O VAL A 1 -5.046 -9.816 3.505 1.00 0.00 O ATOM 5 CB VAL A 1 -7.309 -12.050 3.611 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.838 -10.889 2.761 1.00 0.00 C ATOM 7 CG2 VAL A 1 -6.619 -13.077 2.703 1.00 0.00 C ATOM 0 H1 VAL A 1 -7.949 -10.576 5.472 1.00 0.00 H new ATOM 0 H2 VAL A 1 -6.534 -10.445 6.400 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.717 -9.510 4.995 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.988 -12.309 5.309 1.00 0.00 H new ATOM 0 HB VAL A 1 -8.138 -12.528 4.133 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.555 -11.268 2.033 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -8.327 -10.159 3.406 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.008 -10.413 2.238 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -7.336 -13.461 1.977 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.791 -12.600 2.178 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -6.239 -13.900 3.308 1.00 0.00 H new ATOM 19 N ILE A 2 -4.095 -11.809 3.712 1.00 0.00 N ATOM 20 CA ILE A 2 -2.872 -11.360 2.997 1.00 0.00 C ATOM 21 C ILE A 2 -3.160 -11.112 1.522 1.00 0.00 C ATOM 22 O ILE A 2 -4.090 -11.661 0.965 1.00 0.00 O ATOM 23 CB ILE A 2 -1.808 -12.465 3.115 1.00 0.00 C ATOM 24 CG1 ILE A 2 -1.686 -12.933 4.579 1.00 0.00 C ATOM 25 CG2 ILE A 2 -0.432 -11.905 2.619 1.00 0.00 C ATOM 26 CD1 ILE A 2 -1.566 -11.724 5.518 1.00 0.00 C ATOM 0 H ILE A 2 -4.089 -12.780 4.026 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.524 -10.428 3.443 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.102 -13.317 2.502 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.558 -13.528 4.851 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.813 -13.576 4.690 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.328 -12.683 2.700 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.521 -11.591 1.579 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.144 -11.051 3.233 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.481 -12.070 6.548 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.680 -11.146 5.255 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.452 -11.097 5.418 1.00 0.00 H new ATOM 38 N ALA A 3 -2.350 -10.284 0.909 1.00 0.00 N ATOM 39 CA ALA A 3 -2.552 -9.978 -0.539 1.00 0.00 C ATOM 40 C ALA A 3 -1.747 -10.937 -1.415 1.00 0.00 C ATOM 41 O ALA A 3 -1.187 -11.900 -0.929 1.00 0.00 O ATOM 42 CB ALA A 3 -2.062 -8.544 -0.801 1.00 0.00 C ATOM 0 H ALA A 3 -1.561 -9.809 1.348 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.609 -10.086 -0.782 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.200 -8.299 -1.854 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.633 -7.847 -0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.005 -8.469 -0.547 1.00 0.00 H new ATOM 48 N MET A 4 -1.705 -10.658 -2.695 1.00 0.00 N ATOM 49 CA MET A 4 -0.941 -11.548 -3.610 1.00 0.00 C ATOM 50 C MET A 4 0.582 -11.294 -3.462 1.00 0.00 C ATOM 51 O MET A 4 0.987 -10.215 -3.080 1.00 0.00 O ATOM 52 CB MET A 4 -1.367 -11.218 -5.065 1.00 0.00 C ATOM 53 CG MET A 4 -2.646 -11.987 -5.410 1.00 0.00 C ATOM 54 SD MET A 4 -3.507 -11.525 -6.935 1.00 0.00 S ATOM 55 CE MET A 4 -4.513 -13.023 -7.088 1.00 0.00 C ATOM 0 H MET A 4 -2.162 -9.861 -3.138 1.00 0.00 H new ATOM 0 HA MET A 4 -1.148 -12.590 -3.367 1.00 0.00 H new ATOM 0 HB2 MET A 4 -1.534 -10.146 -5.172 1.00 0.00 H new ATOM 0 HB3 MET A 4 -0.570 -11.487 -5.758 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.397 -13.046 -5.471 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.343 -11.871 -4.580 1.00 0.00 H new ATOM 0 HE1 MET A 4 -5.136 -12.953 -7.980 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.861 -13.893 -7.168 1.00 0.00 H new ATOM 0 HE3 MET A 4 -5.149 -13.126 -6.209 1.00 0.00 H new ATOM 65 N PRO A 5 1.410 -12.303 -3.769 1.00 0.00 N ATOM 66 CA PRO A 5 2.866 -12.143 -3.660 1.00 0.00 C ATOM 67 C PRO A 5 3.394 -11.114 -4.686 1.00 0.00 C ATOM 68 O PRO A 5 4.014 -11.473 -5.668 1.00 0.00 O ATOM 69 CB PRO A 5 3.443 -13.570 -3.957 1.00 0.00 C ATOM 70 CG PRO A 5 2.261 -14.429 -4.513 1.00 0.00 C ATOM 71 CD PRO A 5 0.958 -13.644 -4.214 1.00 0.00 C ATOM 0 HA PRO A 5 3.164 -11.769 -2.680 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.255 -13.515 -4.682 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.853 -14.017 -3.052 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.375 -14.596 -5.584 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.239 -15.410 -4.038 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.328 -13.574 -5.100 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.368 -14.138 -3.442 1.00 0.00 H new ATOM 79 N SER A 6 3.135 -9.855 -4.437 1.00 0.00 N ATOM 80 CA SER A 6 3.616 -8.810 -5.385 1.00 0.00 C ATOM 81 C SER A 6 3.240 -7.410 -4.903 1.00 0.00 C ATOM 82 O SER A 6 3.903 -6.444 -5.224 1.00 0.00 O ATOM 83 CB SER A 6 2.953 -9.051 -6.758 1.00 0.00 C ATOM 84 OG SER A 6 3.182 -7.846 -7.473 1.00 0.00 O ATOM 0 H SER A 6 2.618 -9.510 -3.628 1.00 0.00 H new ATOM 0 HA SER A 6 4.702 -8.874 -5.452 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.395 -9.907 -7.269 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.887 -9.256 -6.655 1.00 0.00 H new ATOM 0 HG SER A 6 2.789 -7.917 -8.368 1.00 0.00 H new ATOM 90 N VAL A 7 2.181 -7.326 -4.139 1.00 0.00 N ATOM 91 CA VAL A 7 1.747 -5.995 -3.629 1.00 0.00 C ATOM 92 C VAL A 7 2.506 -5.606 -2.362 1.00 0.00 C ATOM 93 O VAL A 7 3.204 -4.615 -2.333 1.00 0.00 O ATOM 94 CB VAL A 7 0.250 -6.076 -3.295 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.260 -4.685 -2.912 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.513 -6.572 -4.527 1.00 0.00 C ATOM 0 H VAL A 7 1.604 -8.115 -3.849 1.00 0.00 H new ATOM 0 HA VAL A 7 1.949 -5.245 -4.394 1.00 0.00 H new ATOM 0 HB VAL A 7 0.096 -6.764 -2.463 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.322 -4.740 -2.674 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.288 -4.323 -2.042 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.110 -4.000 -3.746 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.577 -6.632 -4.297 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.359 -5.878 -5.354 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.147 -7.559 -4.809 1.00 0.00 H new ATOM 106 N ARG A 8 2.355 -6.392 -1.336 1.00 0.00 N ATOM 107 CA ARG A 8 3.059 -6.076 -0.069 1.00 0.00 C ATOM 108 C ARG A 8 4.568 -5.965 -0.277 1.00 0.00 C ATOM 109 O ARG A 8 5.193 -5.053 0.222 1.00 0.00 O ATOM 110 CB ARG A 8 2.789 -7.209 0.933 1.00 0.00 C ATOM 111 CG ARG A 8 3.413 -6.845 2.286 1.00 0.00 C ATOM 112 CD ARG A 8 3.044 -7.917 3.316 1.00 0.00 C ATOM 113 NE ARG A 8 3.699 -9.212 2.932 1.00 0.00 N ATOM 114 CZ ARG A 8 4.878 -9.514 3.417 1.00 0.00 C ATOM 115 NH1 ARG A 8 4.959 -10.007 4.623 1.00 0.00 N ATOM 116 NH2 ARG A 8 5.935 -9.312 2.677 1.00 0.00 N ATOM 0 H ARG A 8 1.779 -7.233 -1.321 1.00 0.00 H new ATOM 0 HA ARG A 8 2.691 -5.119 0.300 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.716 -7.364 1.044 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.210 -8.144 0.565 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.496 -6.772 2.192 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.055 -5.869 2.615 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.369 -7.611 4.310 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.962 -8.041 3.359 1.00 0.00 H new ATOM 0 HE ARG A 8 3.228 -9.855 2.296 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.112 -10.152 5.173 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.869 -10.247 5.016 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.834 -8.925 1.739 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.861 -9.541 3.038 1.00 0.00 H new ATOM 130 N LYS A 9 5.123 -6.882 -1.024 1.00 0.00 N ATOM 131 CA LYS A 9 6.588 -6.835 -1.264 1.00 0.00 C ATOM 132 C LYS A 9 7.029 -5.446 -1.677 1.00 0.00 C ATOM 133 O LYS A 9 8.000 -4.927 -1.172 1.00 0.00 O ATOM 134 CB LYS A 9 6.917 -7.827 -2.391 1.00 0.00 C ATOM 135 CG LYS A 9 6.698 -9.281 -1.879 1.00 0.00 C ATOM 136 CD LYS A 9 6.270 -10.177 -3.043 1.00 0.00 C ATOM 137 CE LYS A 9 6.261 -11.636 -2.580 1.00 0.00 C ATOM 138 NZ LYS A 9 5.362 -11.802 -1.404 1.00 0.00 N ATOM 0 H LYS A 9 4.628 -7.653 -1.473 1.00 0.00 H new ATOM 0 HA LYS A 9 7.112 -7.096 -0.345 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.283 -7.635 -3.256 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.949 -7.696 -2.717 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.616 -9.662 -1.432 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.936 -9.292 -1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.279 -9.889 -3.394 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.954 -10.054 -3.883 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.928 -12.280 -3.394 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.272 -11.948 -2.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.846 -12.701 -1.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.929 -11.806 -0.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.683 -11.015 -1.372 1.00 0.00 H new ATOM 152 N TYR A 10 6.316 -4.865 -2.588 1.00 0.00 N ATOM 153 CA TYR A 10 6.691 -3.516 -3.028 1.00 0.00 C ATOM 154 C TYR A 10 6.758 -2.589 -1.818 1.00 0.00 C ATOM 155 O TYR A 10 7.716 -1.869 -1.624 1.00 0.00 O ATOM 156 CB TYR A 10 5.611 -3.036 -4.020 1.00 0.00 C ATOM 157 CG TYR A 10 5.624 -1.515 -4.113 1.00 0.00 C ATOM 158 CD1 TYR A 10 6.450 -0.872 -5.004 1.00 0.00 C ATOM 159 CD2 TYR A 10 4.818 -0.770 -3.290 1.00 0.00 C ATOM 160 CE1 TYR A 10 6.468 0.505 -5.069 1.00 0.00 C ATOM 161 CE2 TYR A 10 4.830 0.600 -3.350 1.00 0.00 C ATOM 162 CZ TYR A 10 5.657 1.253 -4.243 1.00 0.00 C ATOM 163 OH TYR A 10 5.671 2.632 -4.305 1.00 0.00 O ATOM 0 H TYR A 10 5.496 -5.267 -3.042 1.00 0.00 H new ATOM 0 HA TYR A 10 7.668 -3.515 -3.510 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.791 -3.470 -5.004 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.629 -3.380 -3.695 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.088 -1.449 -5.657 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.167 -1.268 -2.587 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.122 1.001 -5.772 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.189 1.172 -2.695 1.00 0.00 H new ATOM 0 HH TYR A 10 5.036 2.995 -3.653 1.00 0.00 H new ATOM 173 N ALA A 11 5.731 -2.629 -1.040 1.00 0.00 N ATOM 174 CA ALA A 11 5.684 -1.777 0.162 1.00 0.00 C ATOM 175 C ALA A 11 6.948 -1.940 0.984 1.00 0.00 C ATOM 176 O ALA A 11 7.527 -0.979 1.449 1.00 0.00 O ATOM 177 CB ALA A 11 4.482 -2.224 1.013 1.00 0.00 C ATOM 0 H ALA A 11 4.913 -3.221 -1.185 1.00 0.00 H new ATOM 0 HA ALA A 11 5.594 -0.733 -0.137 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.423 -1.609 1.911 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.565 -2.111 0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.606 -3.269 1.297 1.00 0.00 H new ATOM 183 N ARG A 12 7.346 -3.161 1.144 1.00 0.00 N ATOM 184 CA ARG A 12 8.565 -3.434 1.928 1.00 0.00 C ATOM 185 C ARG A 12 9.773 -2.743 1.309 1.00 0.00 C ATOM 186 O ARG A 12 10.580 -2.158 2.006 1.00 0.00 O ATOM 187 CB ARG A 12 8.809 -4.948 1.929 1.00 0.00 C ATOM 188 CG ARG A 12 7.576 -5.671 2.492 1.00 0.00 C ATOM 189 CD ARG A 12 7.443 -5.390 3.997 1.00 0.00 C ATOM 190 NE ARG A 12 6.577 -6.440 4.601 1.00 0.00 N ATOM 191 CZ ARG A 12 6.238 -6.350 5.858 1.00 0.00 C ATOM 192 NH1 ARG A 12 7.170 -6.414 6.770 1.00 0.00 N ATOM 193 NH2 ARG A 12 4.979 -6.192 6.163 1.00 0.00 N ATOM 0 H ARG A 12 6.877 -3.983 0.764 1.00 0.00 H new ATOM 0 HA ARG A 12 8.429 -3.057 2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.014 -5.294 0.916 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.687 -5.184 2.530 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.679 -5.337 1.971 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.664 -6.744 2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.425 -5.391 4.470 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.011 -4.403 4.161 1.00 0.00 H new ATOM 0 HE ARG A 12 6.251 -7.224 4.036 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.145 -6.533 6.495 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.923 -6.345 7.757 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.278 -6.141 5.424 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.696 -6.120 7.140 1.00 0.00 H new ATOM 207 N GLU A 13 9.877 -2.820 0.013 1.00 0.00 N ATOM 208 CA GLU A 13 11.027 -2.172 -0.660 1.00 0.00 C ATOM 209 C GLU A 13 11.066 -0.683 -0.340 1.00 0.00 C ATOM 210 O GLU A 13 12.114 -0.130 -0.065 1.00 0.00 O ATOM 211 CB GLU A 13 10.865 -2.348 -2.180 1.00 0.00 C ATOM 212 CG GLU A 13 10.999 -3.833 -2.533 1.00 0.00 C ATOM 213 CD GLU A 13 12.441 -4.286 -2.293 1.00 0.00 C ATOM 214 OE1 GLU A 13 13.276 -3.403 -2.194 1.00 0.00 O ATOM 215 OE2 GLU A 13 12.625 -5.489 -2.222 1.00 0.00 O ATOM 0 H GLU A 13 9.220 -3.300 -0.602 1.00 0.00 H new ATOM 0 HA GLU A 13 11.951 -2.632 -0.310 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.893 -1.972 -2.500 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.621 -1.767 -2.708 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.315 -4.425 -1.926 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.724 -3.996 -3.575 1.00 0.00 H new ATOM 222 N LYS A 14 9.916 -0.059 -0.376 1.00 0.00 N ATOM 223 CA LYS A 14 9.860 1.398 -0.077 1.00 0.00 C ATOM 224 C LYS A 14 9.829 1.647 1.430 1.00 0.00 C ATOM 225 O LYS A 14 10.083 2.743 1.885 1.00 0.00 O ATOM 226 CB LYS A 14 8.569 1.966 -0.691 1.00 0.00 C ATOM 227 CG LYS A 14 8.579 1.737 -2.217 1.00 0.00 C ATOM 228 CD LYS A 14 9.532 2.740 -2.897 1.00 0.00 C ATOM 229 CE LYS A 14 9.220 2.790 -4.397 1.00 0.00 C ATOM 230 NZ LYS A 14 10.254 3.586 -5.116 1.00 0.00 N ATOM 0 H LYS A 14 9.021 -0.494 -0.598 1.00 0.00 H new ATOM 0 HA LYS A 14 10.745 1.879 -0.493 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.699 1.483 -0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.488 3.031 -0.473 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.894 0.717 -2.437 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.571 1.853 -2.617 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.414 3.729 -2.455 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.568 2.441 -2.738 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.184 1.778 -4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.236 3.232 -4.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.029 3.611 -6.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.269 4.556 -4.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.187 3.148 -4.979 1.00 0.00 H new ATOM 244 N GLY A 15 9.515 0.621 2.179 1.00 0.00 N ATOM 245 CA GLY A 15 9.465 0.784 3.664 1.00 0.00 C ATOM 246 C GLY A 15 8.120 1.384 4.089 1.00 0.00 C ATOM 247 O GLY A 15 7.899 1.660 5.251 1.00 0.00 O ATOM 0 H GLY A 15 9.293 -0.312 1.832 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.609 -0.182 4.148 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.279 1.430 3.993 1.00 0.00 H new ATOM 251 N VAL A 16 7.251 1.569 3.133 1.00 0.00 N ATOM 252 CA VAL A 16 5.920 2.146 3.455 1.00 0.00 C ATOM 253 C VAL A 16 5.040 1.109 4.154 1.00 0.00 C ATOM 254 O VAL A 16 4.966 -0.029 3.737 1.00 0.00 O ATOM 255 CB VAL A 16 5.255 2.578 2.120 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.756 2.848 2.333 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.924 3.866 1.632 1.00 0.00 C ATOM 0 H VAL A 16 7.406 1.346 2.150 1.00 0.00 H new ATOM 0 HA VAL A 16 6.037 2.998 4.125 1.00 0.00 H new ATOM 0 HB VAL A 16 5.373 1.781 1.386 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.303 3.150 1.389 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.271 1.941 2.695 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.630 3.644 3.067 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.466 4.181 0.694 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.795 4.649 2.380 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.987 3.686 1.474 1.00 0.00 H new ATOM 267 N ASP A 17 4.388 1.528 5.208 1.00 0.00 N ATOM 268 CA ASP A 17 3.508 0.587 5.948 1.00 0.00 C ATOM 269 C ASP A 17 2.153 0.463 5.260 1.00 0.00 C ATOM 270 O ASP A 17 1.344 1.368 5.304 1.00 0.00 O ATOM 271 CB ASP A 17 3.291 1.133 7.367 1.00 0.00 C ATOM 272 CG ASP A 17 2.676 0.039 8.241 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.756 -0.593 7.747 1.00 0.00 O ATOM 274 OD2 ASP A 17 3.159 -0.104 9.352 1.00 0.00 O ATOM 0 H ASP A 17 4.429 2.476 5.583 1.00 0.00 H new ATOM 0 HA ASP A 17 3.981 -0.394 5.975 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.239 1.463 7.791 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.635 2.003 7.338 1.00 0.00 H new ATOM 279 N ILE A 18 1.933 -0.660 4.637 1.00 0.00 N ATOM 280 CA ILE A 18 0.642 -0.878 3.933 1.00 0.00 C ATOM 281 C ILE A 18 -0.540 -0.427 4.795 1.00 0.00 C ATOM 282 O ILE A 18 -1.481 0.170 4.317 1.00 0.00 O ATOM 283 CB ILE A 18 0.528 -2.388 3.630 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.482 -2.615 2.509 1.00 0.00 C ATOM 285 CG2 ILE A 18 0.058 -3.162 4.891 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.487 -4.099 2.112 1.00 0.00 C ATOM 0 H ILE A 18 2.593 -1.436 4.585 1.00 0.00 H new ATOM 0 HA ILE A 18 0.617 -0.292 3.014 1.00 0.00 H new ATOM 0 HB ILE A 18 1.510 -2.752 3.328 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.477 -2.312 2.836 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.228 -1.998 1.647 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.017 -4.224 4.659 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.778 -3.016 5.697 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.917 -2.790 5.204 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.209 -4.259 1.311 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.506 -4.387 1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.762 -4.706 2.975 1.00 0.00 H new ATOM 298 N ARG A 19 -0.448 -0.733 6.044 1.00 0.00 N ATOM 299 CA ARG A 19 -1.533 -0.355 6.996 1.00 0.00 C ATOM 300 C ARG A 19 -1.932 1.128 6.876 1.00 0.00 C ATOM 301 O ARG A 19 -3.074 1.443 6.604 1.00 0.00 O ATOM 302 CB ARG A 19 -1.010 -0.627 8.430 1.00 0.00 C ATOM 303 CG ARG A 19 -2.190 -0.925 9.373 1.00 0.00 C ATOM 304 CD ARG A 19 -3.043 0.337 9.552 1.00 0.00 C ATOM 305 NE ARG A 19 -3.873 0.188 10.785 1.00 0.00 N ATOM 306 CZ ARG A 19 -4.789 1.079 11.056 1.00 0.00 C ATOM 307 NH1 ARG A 19 -4.463 2.341 11.048 1.00 0.00 N ATOM 308 NH2 ARG A 19 -5.999 0.676 11.337 1.00 0.00 N ATOM 0 H ARG A 19 0.336 -1.234 6.461 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.421 -0.944 6.766 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.320 -1.470 8.420 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.453 0.237 8.793 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.799 -1.732 8.965 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.818 -1.264 10.340 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.404 1.216 9.632 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.683 0.486 8.682 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.726 -0.604 11.411 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.506 2.619 10.832 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.165 3.050 11.257 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.216 -0.321 11.342 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.727 1.358 11.551 1.00 0.00 H new ATOM 322 N LEU A 20 -0.984 1.999 7.084 1.00 0.00 N ATOM 323 CA LEU A 20 -1.284 3.454 6.992 1.00 0.00 C ATOM 324 C LEU A 20 -1.922 3.832 5.662 1.00 0.00 C ATOM 325 O LEU A 20 -2.637 4.811 5.575 1.00 0.00 O ATOM 326 CB LEU A 20 0.034 4.226 7.128 1.00 0.00 C ATOM 327 CG LEU A 20 0.693 3.892 8.474 1.00 0.00 C ATOM 328 CD1 LEU A 20 2.081 4.546 8.520 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.171 4.438 9.635 1.00 0.00 C ATOM 0 H LEU A 20 -0.018 1.767 7.313 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.989 3.702 7.786 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.705 3.966 6.309 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.152 5.298 7.059 1.00 0.00 H new ATOM 0 HG LEU A 20 0.784 2.811 8.578 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.560 4.316 9.472 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.692 4.161 7.704 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.978 5.626 8.417 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.303 4.197 10.586 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.266 5.520 9.541 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.161 3.983 9.597 1.00 0.00 H new ATOM 341 N VAL A 21 -1.660 3.061 4.653 1.00 0.00 N ATOM 342 CA VAL A 21 -2.255 3.385 3.328 1.00 0.00 C ATOM 343 C VAL A 21 -3.775 3.324 3.364 1.00 0.00 C ATOM 344 O VAL A 21 -4.355 2.448 3.976 1.00 0.00 O ATOM 345 CB VAL A 21 -1.734 2.380 2.292 1.00 0.00 C ATOM 346 CG1 VAL A 21 -2.070 2.890 0.885 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.212 2.260 2.429 1.00 0.00 C ATOM 0 H VAL A 21 -1.068 2.231 4.682 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.966 4.402 3.062 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.199 1.408 2.455 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.703 2.181 0.143 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.150 2.994 0.784 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.596 3.859 0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.164 1.547 1.695 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.247 3.234 2.257 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.037 1.914 3.432 1.00 0.00 H new ATOM 357 N GLN A 22 -4.397 4.271 2.689 1.00 0.00 N ATOM 358 CA GLN A 22 -5.885 4.314 2.649 1.00 0.00 C ATOM 359 C GLN A 22 -6.386 4.606 1.234 1.00 0.00 C ATOM 360 O GLN A 22 -7.145 5.533 1.023 1.00 0.00 O ATOM 361 CB GLN A 22 -6.336 5.449 3.578 1.00 0.00 C ATOM 362 CG GLN A 22 -6.232 4.976 5.029 1.00 0.00 C ATOM 363 CD GLN A 22 -6.758 6.075 5.958 1.00 0.00 C ATOM 364 OE1 GLN A 22 -7.613 6.855 5.591 1.00 0.00 O ATOM 365 NE2 GLN A 22 -6.276 6.168 7.167 1.00 0.00 N ATOM 0 H GLN A 22 -3.930 5.012 2.167 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.288 3.351 2.962 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.714 6.331 3.424 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.362 5.738 3.349 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.807 4.061 5.167 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.196 4.742 5.274 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.558 5.516 7.481 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.618 6.893 7.798 1.00 0.00 H new ATOM 374 N GLY A 23 -5.960 3.811 0.288 1.00 0.00 N ATOM 375 CA GLY A 23 -6.415 4.044 -1.115 1.00 0.00 C ATOM 376 C GLY A 23 -7.877 3.636 -1.251 1.00 0.00 C ATOM 377 O GLY A 23 -8.755 4.279 -0.711 1.00 0.00 O ATOM 0 H GLY A 23 -5.327 3.023 0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.294 5.095 -1.378 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.800 3.469 -1.808 1.00 0.00 H new ATOM 381 N THR A 24 -8.117 2.576 -1.973 1.00 0.00 N ATOM 382 CA THR A 24 -9.505 2.119 -2.149 1.00 0.00 C ATOM 383 C THR A 24 -9.958 1.380 -0.896 1.00 0.00 C ATOM 384 O THR A 24 -11.071 1.540 -0.435 1.00 0.00 O ATOM 385 CB THR A 24 -9.532 1.158 -3.342 1.00 0.00 C ATOM 386 OG1 THR A 24 -8.264 0.538 -3.340 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.581 1.936 -4.667 1.00 0.00 C ATOM 0 H THR A 24 -7.407 2.014 -2.444 1.00 0.00 H new ATOM 0 HA THR A 24 -10.169 2.966 -2.322 1.00 0.00 H new ATOM 0 HB THR A 24 -10.387 0.487 -3.263 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.298 -0.274 -2.792 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.600 1.234 -5.501 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.478 2.554 -4.693 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.700 2.572 -4.748 1.00 0.00 H new ATOM 395 N GLY A 25 -9.072 0.581 -0.371 1.00 0.00 N ATOM 396 CA GLY A 25 -9.397 -0.193 0.854 1.00 0.00 C ATOM 397 C GLY A 25 -8.100 -0.619 1.549 1.00 0.00 C ATOM 398 O GLY A 25 -7.317 -1.364 0.998 1.00 0.00 O ATOM 0 H GLY A 25 -8.133 0.432 -0.741 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.002 0.412 1.529 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.989 -1.071 0.596 1.00 0.00 H new ATOM 402 N LYS A 26 -7.898 -0.130 2.746 1.00 0.00 N ATOM 403 CA LYS A 26 -6.659 -0.499 3.482 1.00 0.00 C ATOM 404 C LYS A 26 -6.739 -1.921 4.014 1.00 0.00 C ATOM 405 O LYS A 26 -6.278 -2.209 5.098 1.00 0.00 O ATOM 406 CB LYS A 26 -6.496 0.474 4.674 1.00 0.00 C ATOM 407 CG LYS A 26 -7.612 0.217 5.724 1.00 0.00 C ATOM 408 CD LYS A 26 -7.862 1.503 6.554 1.00 0.00 C ATOM 409 CE LYS A 26 -8.901 2.384 5.847 1.00 0.00 C ATOM 410 NZ LYS A 26 -10.268 1.825 6.033 1.00 0.00 N ATOM 0 H LYS A 26 -8.531 0.501 3.238 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.810 -0.435 2.801 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.516 0.340 5.132 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.546 1.505 4.323 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.531 -0.088 5.223 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.322 -0.601 6.383 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.213 1.240 7.552 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.929 2.053 6.679 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.859 3.398 6.245 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.669 2.449 4.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.975 2.550 5.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.394 1.001 5.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.392 1.533 7.023 1.00 0.00 H new ATOM 424 N ASN A 27 -7.303 -2.794 3.229 1.00 0.00 N ATOM 425 CA ASN A 27 -7.426 -4.216 3.670 1.00 0.00 C ATOM 426 C ASN A 27 -7.206 -5.171 2.507 1.00 0.00 C ATOM 427 O ASN A 27 -6.513 -4.861 1.563 1.00 0.00 O ATOM 428 CB ASN A 27 -8.843 -4.416 4.243 1.00 0.00 C ATOM 429 CG ASN A 27 -9.879 -4.163 3.153 1.00 0.00 C ATOM 430 OD1 ASN A 27 -10.487 -5.076 2.644 1.00 0.00 O ATOM 431 ND2 ASN A 27 -10.120 -2.935 2.776 1.00 0.00 N ATOM 0 H ASN A 27 -7.683 -2.589 2.305 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.668 -4.429 4.424 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.949 -5.429 4.631 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.007 -3.736 5.079 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.818 -2.750 2.056 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.610 -2.161 3.202 1.00 0.00 H new ATOM 438 N GLY A 28 -7.793 -6.315 2.599 1.00 0.00 N ATOM 439 CA GLY A 28 -7.634 -7.317 1.507 1.00 0.00 C ATOM 440 C GLY A 28 -7.855 -6.679 0.134 1.00 0.00 C ATOM 441 O GLY A 28 -7.561 -7.280 -0.881 1.00 0.00 O ATOM 0 H GLY A 28 -8.379 -6.610 3.380 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.636 -7.753 1.552 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.344 -8.131 1.651 1.00 0.00 H new ATOM 445 N ARG A 29 -8.372 -5.468 0.123 1.00 0.00 N ATOM 446 CA ARG A 29 -8.622 -4.771 -1.191 1.00 0.00 C ATOM 447 C ARG A 29 -7.587 -3.692 -1.475 1.00 0.00 C ATOM 448 O ARG A 29 -7.888 -2.686 -2.086 1.00 0.00 O ATOM 449 CB ARG A 29 -10.013 -4.122 -1.142 1.00 0.00 C ATOM 450 CG ARG A 29 -11.032 -5.154 -0.640 1.00 0.00 C ATOM 451 CD ARG A 29 -10.962 -6.415 -1.507 1.00 0.00 C ATOM 452 NE ARG A 29 -12.221 -7.187 -1.332 1.00 0.00 N ATOM 453 CZ ARG A 29 -12.510 -7.679 -0.160 1.00 0.00 C ATOM 454 NH1 ARG A 29 -11.538 -7.995 0.653 1.00 0.00 N ATOM 455 NH2 ARG A 29 -13.764 -7.846 0.161 1.00 0.00 N ATOM 0 H ARG A 29 -8.630 -4.936 0.954 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.556 -5.514 -1.986 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.000 -3.255 -0.482 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.296 -3.765 -2.132 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.827 -5.405 0.401 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.037 -4.733 -0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.827 -6.146 -2.555 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.104 -7.023 -1.221 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.852 -7.330 -2.121 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.569 -7.856 0.368 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.748 -8.381 1.573 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.498 -7.593 -0.501 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.010 -8.230 1.073 1.00 0.00 H new ATOM 469 N VAL A 30 -6.387 -3.918 -1.029 1.00 0.00 N ATOM 470 CA VAL A 30 -5.314 -2.910 -1.271 1.00 0.00 C ATOM 471 C VAL A 30 -4.755 -3.121 -2.675 1.00 0.00 C ATOM 472 O VAL A 30 -4.386 -4.222 -3.035 1.00 0.00 O ATOM 473 CB VAL A 30 -4.195 -3.115 -0.201 1.00 0.00 C ATOM 474 CG1 VAL A 30 -2.855 -2.559 -0.707 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.585 -2.358 1.072 1.00 0.00 C ATOM 0 H VAL A 30 -6.100 -4.749 -0.511 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.704 -1.895 -1.193 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.088 -4.182 -0.003 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.088 -2.711 0.052 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.568 -3.078 -1.622 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.957 -1.493 -0.911 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.811 -2.493 1.827 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.690 -1.297 0.846 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.532 -2.744 1.449 1.00 0.00 H new ATOM 485 N LEU A 31 -4.702 -2.065 -3.453 1.00 0.00 N ATOM 486 CA LEU A 31 -4.164 -2.205 -4.854 1.00 0.00 C ATOM 487 C LEU A 31 -2.702 -1.790 -4.942 1.00 0.00 C ATOM 488 O LEU A 31 -2.114 -1.338 -3.980 1.00 0.00 O ATOM 489 CB LEU A 31 -4.988 -1.280 -5.779 1.00 0.00 C ATOM 490 CG LEU A 31 -6.310 -1.959 -6.136 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.146 -2.159 -4.864 1.00 0.00 C ATOM 492 CD2 LEU A 31 -7.076 -1.064 -7.115 1.00 0.00 C ATOM 0 H LEU A 31 -5.001 -1.126 -3.189 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.240 -3.251 -5.151 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.179 -0.328 -5.283 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.424 -1.059 -6.685 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.116 -2.929 -6.593 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.088 -2.643 -5.120 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.596 -2.785 -4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.348 -1.191 -4.406 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.022 -1.538 -7.378 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.271 -0.098 -6.649 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.481 -0.918 -8.016 1.00 0.00 H new ATOM 504 N LYS A 32 -2.139 -1.968 -6.111 1.00 0.00 N ATOM 505 CA LYS A 32 -0.726 -1.594 -6.301 1.00 0.00 C ATOM 506 C LYS A 32 -0.625 -0.087 -6.368 1.00 0.00 C ATOM 507 O LYS A 32 0.325 0.504 -5.892 1.00 0.00 O ATOM 508 CB LYS A 32 -0.231 -2.187 -7.628 1.00 0.00 C ATOM 509 CG LYS A 32 1.282 -1.975 -7.744 1.00 0.00 C ATOM 510 CD LYS A 32 1.746 -2.433 -9.128 1.00 0.00 C ATOM 511 CE LYS A 32 3.235 -2.118 -9.290 1.00 0.00 C ATOM 512 NZ LYS A 32 3.640 -2.239 -10.719 1.00 0.00 N ATOM 0 H LYS A 32 -2.604 -2.355 -6.932 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.123 -1.972 -5.475 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.465 -3.250 -7.674 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.742 -1.711 -8.465 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.527 -0.924 -7.594 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.801 -2.537 -6.968 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.573 -3.503 -9.247 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.169 -1.929 -9.903 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.441 -1.109 -8.931 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.826 -2.800 -8.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.653 -2.022 -10.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.462 -3.209 -11.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.089 -1.570 -11.294 1.00 0.00 H new ATOM 526 N GLU A 33 -1.624 0.519 -6.968 1.00 0.00 N ATOM 527 CA GLU A 33 -1.616 1.989 -7.079 1.00 0.00 C ATOM 528 C GLU A 33 -1.993 2.577 -5.737 1.00 0.00 C ATOM 529 O GLU A 33 -1.921 3.770 -5.522 1.00 0.00 O ATOM 530 CB GLU A 33 -2.657 2.410 -8.130 1.00 0.00 C ATOM 531 CG GLU A 33 -2.183 1.961 -9.515 1.00 0.00 C ATOM 532 CD GLU A 33 -3.203 2.398 -10.573 1.00 0.00 C ATOM 533 OE1 GLU A 33 -4.248 2.873 -10.155 1.00 0.00 O ATOM 534 OE2 GLU A 33 -2.879 2.232 -11.736 1.00 0.00 O ATOM 0 H GLU A 33 -2.433 0.052 -7.378 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.629 2.344 -7.375 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.624 1.963 -7.901 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.793 3.491 -8.112 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.207 2.394 -9.735 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.063 0.878 -9.536 1.00 0.00 H new ATOM 541 N ASP A 34 -2.394 1.703 -4.852 1.00 0.00 N ATOM 542 CA ASP A 34 -2.790 2.134 -3.505 1.00 0.00 C ATOM 543 C ASP A 34 -1.571 2.680 -2.763 1.00 0.00 C ATOM 544 O ASP A 34 -1.547 3.825 -2.347 1.00 0.00 O ATOM 545 CB ASP A 34 -3.332 0.878 -2.776 1.00 0.00 C ATOM 546 CG ASP A 34 -4.377 1.269 -1.741 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.065 2.149 -0.960 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.434 0.653 -1.789 1.00 0.00 O ATOM 0 H ASP A 34 -2.460 0.699 -5.020 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.545 2.919 -3.546 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.769 0.191 -3.500 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.511 0.350 -2.291 1.00 0.00 H new ATOM 553 N ILE A 35 -0.580 1.843 -2.617 1.00 0.00 N ATOM 554 CA ILE A 35 0.639 2.277 -1.919 1.00 0.00 C ATOM 555 C ILE A 35 1.406 3.279 -2.772 1.00 0.00 C ATOM 556 O ILE A 35 2.082 4.151 -2.261 1.00 0.00 O ATOM 557 CB ILE A 35 1.511 1.048 -1.661 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.636 -0.087 -1.140 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.567 1.418 -0.592 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.501 -1.211 -0.569 1.00 0.00 C ATOM 0 H ILE A 35 -0.572 0.880 -2.954 1.00 0.00 H new ATOM 0 HA ILE A 35 0.373 2.757 -0.977 1.00 0.00 H new ATOM 0 HB ILE A 35 2.003 0.730 -2.580 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.037 0.289 -0.370 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.013 -0.473 -1.947 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.201 0.554 -0.392 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.181 2.242 -0.957 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.064 1.719 0.327 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.860 -2.013 -0.202 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.156 -1.599 -1.350 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.105 -0.824 0.252 1.00 0.00 H new ATOM 572 N ASP A 36 1.298 3.137 -4.065 1.00 0.00 N ATOM 573 CA ASP A 36 2.016 4.077 -4.949 1.00 0.00 C ATOM 574 C ASP A 36 1.652 5.502 -4.575 1.00 0.00 C ATOM 575 O ASP A 36 2.494 6.376 -4.537 1.00 0.00 O ATOM 576 CB ASP A 36 1.576 3.820 -6.397 1.00 0.00 C ATOM 577 CG ASP A 36 2.513 4.570 -7.350 1.00 0.00 C ATOM 578 OD1 ASP A 36 3.630 4.098 -7.494 1.00 0.00 O ATOM 579 OD2 ASP A 36 2.058 5.570 -7.879 1.00 0.00 O ATOM 0 H ASP A 36 0.749 2.418 -4.536 1.00 0.00 H new ATOM 0 HA ASP A 36 3.091 3.934 -4.845 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.598 2.752 -6.612 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.548 4.153 -6.542 1.00 0.00 H new ATOM 584 N ALA A 37 0.390 5.705 -4.301 1.00 0.00 N ATOM 585 CA ALA A 37 -0.066 7.058 -3.924 1.00 0.00 C ATOM 586 C ALA A 37 0.447 7.426 -2.540 1.00 0.00 C ATOM 587 O ALA A 37 0.727 8.576 -2.264 1.00 0.00 O ATOM 588 CB ALA A 37 -1.603 7.062 -3.900 1.00 0.00 C ATOM 0 H ALA A 37 -0.336 4.989 -4.324 1.00 0.00 H new ATOM 0 HA ALA A 37 0.315 7.781 -4.645 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.960 8.054 -3.623 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.983 6.802 -4.888 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.957 6.333 -3.172 1.00 0.00 H new ATOM 594 N PHE A 38 0.566 6.437 -1.686 1.00 0.00 N ATOM 595 CA PHE A 38 1.062 6.716 -0.316 1.00 0.00 C ATOM 596 C PHE A 38 2.269 7.629 -0.343 1.00 0.00 C ATOM 597 O PHE A 38 2.198 8.778 0.050 1.00 0.00 O ATOM 598 CB PHE A 38 1.501 5.408 0.330 1.00 0.00 C ATOM 599 CG PHE A 38 1.833 5.686 1.778 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.826 5.780 2.697 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.151 5.834 2.193 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.105 6.013 4.021 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.433 6.069 3.521 1.00 0.00 C ATOM 604 CZ PHE A 38 2.410 6.159 4.437 1.00 0.00 C ATOM 0 H PHE A 38 0.342 5.461 -1.882 1.00 0.00 H new ATOM 0 HA PHE A 38 0.255 7.193 0.240 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.708 4.663 0.258 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.369 5.001 -0.188 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.200 5.670 2.378 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.954 5.765 1.474 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.300 6.082 4.738 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.458 6.183 3.843 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.630 6.343 5.478 1.00 0.00 H new ATOM 614 N LEU A 39 3.357 7.097 -0.814 1.00 0.00 N ATOM 615 CA LEU A 39 4.588 7.902 -0.879 1.00 0.00 C ATOM 616 C LEU A 39 4.476 8.973 -1.960 1.00 0.00 C ATOM 617 O LEU A 39 4.612 10.149 -1.684 1.00 0.00 O ATOM 618 CB LEU A 39 5.754 6.952 -1.217 1.00 0.00 C ATOM 619 CG LEU A 39 7.056 7.756 -1.410 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.311 8.645 -0.178 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.222 6.774 -1.579 1.00 0.00 C ATOM 0 H LEU A 39 3.441 6.139 -1.155 1.00 0.00 H new ATOM 0 HA LEU A 39 4.754 8.400 0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.883 6.223 -0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.526 6.392 -2.124 1.00 0.00 H new ATOM 0 HG LEU A 39 6.968 8.389 -2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.232 9.210 -0.321 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.478 9.336 -0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.404 8.019 0.709 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.149 7.330 -1.716 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.303 6.148 -0.690 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.044 6.144 -2.451 1.00 0.00 H new ATOM 633 N ALA A 40 4.227 8.546 -3.169 1.00 0.00 N ATOM 634 CA ALA A 40 4.103 9.521 -4.272 1.00 0.00 C ATOM 635 C ALA A 40 2.970 10.510 -4.001 1.00 0.00 C ATOM 636 O ALA A 40 2.657 10.803 -2.864 1.00 0.00 O ATOM 637 CB ALA A 40 3.790 8.750 -5.569 1.00 0.00 C ATOM 0 H ALA A 40 4.106 7.568 -3.432 1.00 0.00 H new ATOM 0 HA ALA A 40 5.036 10.077 -4.361 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.695 9.453 -6.396 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.598 8.049 -5.780 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.856 8.201 -5.450 1.00 0.00 H new ATOM 643 N GLY A 41 2.384 11.009 -5.055 1.00 0.00 N ATOM 644 CA GLY A 41 1.267 11.982 -4.885 1.00 0.00 C ATOM 645 C GLY A 41 1.811 13.365 -4.528 1.00 0.00 C ATOM 646 O GLY A 41 1.409 14.358 -5.101 1.00 0.00 O ATOM 0 H GLY A 41 2.628 10.787 -6.020 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.685 12.040 -5.804 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.592 11.637 -4.102 1.00 0.00 H new ATOM 650 N GLY A 42 2.717 13.398 -3.592 1.00 0.00 N ATOM 651 CA GLY A 42 3.298 14.708 -3.186 1.00 0.00 C ATOM 652 C GLY A 42 2.202 15.629 -2.648 1.00 0.00 C ATOM 653 O GLY A 42 2.400 16.822 -2.512 1.00 0.00 O ATOM 0 H GLY A 42 3.078 12.584 -3.095 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.061 14.555 -2.423 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.790 15.176 -4.039 1.00 0.00 H new ATOM 657 N ALA A 43 1.067 15.058 -2.355 1.00 0.00 N ATOM 658 CA ALA A 43 -0.053 15.878 -1.825 1.00 0.00 C ATOM 659 C ALA A 43 0.167 16.213 -0.355 1.00 0.00 C ATOM 660 CB ALA A 43 -1.350 15.067 -1.958 1.00 0.00 C ATOM 0 H ALA A 43 0.869 14.063 -2.460 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.111 16.809 -2.389 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.186 15.652 -1.574 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.525 14.830 -3.007 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.261 14.143 -1.387 1.00 0.00 H new TER 666 ALA A 43