USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 276 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 9 LYS NZ :NH3+ 162:sc= -0.0149 (180deg=-0.165) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= -0.0353 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 26:sc= 0.592 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 32:sc= 0.966 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0168 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= -0.144 (180deg=-0.659) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.0209 K(o=0.021,f=-6.7!) USER MOD Single : A 30 GLN : amide:sc= -0.107 K(o=-0.11,f=-0.86) USER MOD Single : A 34 THR OG1 : rot -100:sc= 0.929 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.524 19.259 -13.688 1.00 0.00 N ATOM 2 CA GLY A 1 -8.396 18.388 -13.961 1.00 0.00 C ATOM 3 C GLY A 1 -7.202 18.690 -13.077 1.00 0.00 C ATOM 4 O GLY A 1 -6.184 19.194 -13.549 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.314 19.012 -14.318 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.821 19.142 -12.698 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.247 20.248 -13.852 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.698 17.351 -13.816 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.106 18.492 -15.006 1.00 0.00 H new ATOM 8 N SER A 2 -7.328 18.382 -11.790 1.00 0.00 N ATOM 9 CA SER A 2 -6.253 18.628 -10.837 1.00 0.00 C ATOM 10 C SER A 2 -5.504 17.338 -10.517 1.00 0.00 C ATOM 11 O SER A 2 -6.072 16.400 -9.958 1.00 0.00 O ATOM 12 CB SER A 2 -6.813 19.238 -9.550 1.00 0.00 C ATOM 13 OG SER A 2 -7.727 18.355 -8.923 1.00 0.00 O ATOM 0 H SER A 2 -8.164 17.962 -11.384 1.00 0.00 H new ATOM 0 HA SER A 2 -5.554 19.331 -11.290 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.995 19.466 -8.866 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.311 20.181 -9.777 1.00 0.00 H new ATOM 0 HG SER A 2 -7.514 17.432 -9.174 1.00 0.00 H new ATOM 19 N SER A 3 -4.225 17.299 -10.877 1.00 0.00 N ATOM 20 CA SER A 3 -3.398 16.123 -10.632 1.00 0.00 C ATOM 21 C SER A 3 -1.957 16.525 -10.333 1.00 0.00 C ATOM 22 O SER A 3 -1.588 17.693 -10.456 1.00 0.00 O ATOM 23 CB SER A 3 -3.437 15.186 -11.841 1.00 0.00 C ATOM 24 OG SER A 3 -4.729 14.630 -12.013 1.00 0.00 O ATOM 0 H SER A 3 -3.739 18.068 -11.339 1.00 0.00 H new ATOM 0 HA SER A 3 -3.799 15.601 -9.763 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.151 15.734 -12.739 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.708 14.386 -11.709 1.00 0.00 H new ATOM 0 HG SER A 3 -4.728 14.036 -12.793 1.00 0.00 H new ATOM 30 N GLY A 4 -1.146 15.548 -9.939 1.00 0.00 N ATOM 31 CA GLY A 4 0.245 15.819 -9.628 1.00 0.00 C ATOM 32 C GLY A 4 0.971 14.596 -9.102 1.00 0.00 C ATOM 33 O GLY A 4 1.143 14.441 -7.893 1.00 0.00 O ATOM 0 H GLY A 4 -1.428 14.574 -9.830 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.750 16.180 -10.524 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.300 16.617 -8.887 1.00 0.00 H new ATOM 37 N SER A 5 1.395 13.725 -10.011 1.00 0.00 N ATOM 38 CA SER A 5 2.101 12.507 -9.632 1.00 0.00 C ATOM 39 C SER A 5 2.742 11.848 -10.850 1.00 0.00 C ATOM 40 O SER A 5 2.048 11.329 -11.725 1.00 0.00 O ATOM 41 CB SER A 5 1.142 11.527 -8.953 1.00 0.00 C ATOM 42 OG SER A 5 0.170 11.049 -9.868 1.00 0.00 O ATOM 0 H SER A 5 1.262 13.840 -11.016 1.00 0.00 H new ATOM 0 HA SER A 5 2.890 12.778 -8.930 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.704 10.688 -8.543 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.647 12.019 -8.115 1.00 0.00 H new ATOM 0 HG SER A 5 0.561 11.001 -10.765 1.00 0.00 H new ATOM 48 N SER A 6 4.070 11.875 -10.899 1.00 0.00 N ATOM 49 CA SER A 6 4.805 11.284 -12.011 1.00 0.00 C ATOM 50 C SER A 6 5.447 9.963 -11.598 1.00 0.00 C ATOM 51 O SER A 6 5.301 8.949 -12.279 1.00 0.00 O ATOM 52 CB SER A 6 5.880 12.252 -12.511 1.00 0.00 C ATOM 53 OG SER A 6 5.307 13.481 -12.923 1.00 0.00 O ATOM 0 H SER A 6 4.659 12.299 -10.182 1.00 0.00 H new ATOM 0 HA SER A 6 4.098 11.088 -12.817 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.607 12.433 -11.720 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.421 11.802 -13.344 1.00 0.00 H new ATOM 0 HG SER A 6 6.014 14.083 -13.236 1.00 0.00 H new ATOM 59 N GLY A 7 6.159 9.984 -10.475 1.00 0.00 N ATOM 60 CA GLY A 7 6.813 8.783 -9.989 1.00 0.00 C ATOM 61 C GLY A 7 5.830 7.774 -9.428 1.00 0.00 C ATOM 62 O GLY A 7 4.833 7.447 -10.070 1.00 0.00 O ATOM 0 H GLY A 7 6.294 10.811 -9.894 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.375 8.324 -10.803 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.533 9.052 -9.216 1.00 0.00 H new ATOM 66 N GLU A 8 6.113 7.279 -8.227 1.00 0.00 N ATOM 67 CA GLU A 8 5.247 6.299 -7.582 1.00 0.00 C ATOM 68 C GLU A 8 5.368 6.383 -6.063 1.00 0.00 C ATOM 69 O GLU A 8 6.158 7.165 -5.533 1.00 0.00 O ATOM 70 CB GLU A 8 5.596 4.887 -8.056 1.00 0.00 C ATOM 71 CG GLU A 8 6.929 4.381 -7.531 1.00 0.00 C ATOM 72 CD GLU A 8 8.112 4.990 -8.259 1.00 0.00 C ATOM 73 OE1 GLU A 8 8.151 4.902 -9.504 1.00 0.00 O ATOM 74 OE2 GLU A 8 8.997 5.555 -7.584 1.00 0.00 O ATOM 0 H GLU A 8 6.934 7.540 -7.682 1.00 0.00 H new ATOM 0 HA GLU A 8 4.217 6.523 -7.860 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.808 4.202 -7.742 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.615 4.873 -9.146 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.006 4.607 -6.468 1.00 0.00 H new ATOM 0 HG3 GLU A 8 6.966 3.296 -7.629 1.00 0.00 H new ATOM 81 N LYS A 9 4.580 5.571 -5.367 1.00 0.00 N ATOM 82 CA LYS A 9 4.598 5.550 -3.909 1.00 0.00 C ATOM 83 C LYS A 9 5.507 4.440 -3.392 1.00 0.00 C ATOM 84 O LYS A 9 5.529 3.327 -3.917 1.00 0.00 O ATOM 85 CB LYS A 9 3.181 5.359 -3.364 1.00 0.00 C ATOM 86 CG LYS A 9 2.367 6.641 -3.320 1.00 0.00 C ATOM 87 CD LYS A 9 1.780 6.976 -4.680 1.00 0.00 C ATOM 88 CE LYS A 9 0.426 6.312 -4.881 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.636 6.958 -4.060 1.00 0.00 N ATOM 0 H LYS A 9 3.920 4.918 -5.789 1.00 0.00 H new ATOM 0 HA LYS A 9 4.989 6.506 -3.561 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.659 4.628 -3.982 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.241 4.942 -2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.563 6.538 -2.591 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.999 7.463 -2.983 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.674 8.057 -4.776 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.465 6.652 -5.463 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.151 6.361 -5.934 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.497 5.256 -4.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.571 6.699 -4.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.557 6.636 -3.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.523 7.991 -4.097 1.00 0.00 H new ATOM 103 N PRO A 10 6.275 4.748 -2.336 1.00 0.00 N ATOM 104 CA PRO A 10 7.199 3.788 -1.723 1.00 0.00 C ATOM 105 C PRO A 10 6.469 2.668 -0.990 1.00 0.00 C ATOM 106 O PRO A 10 6.747 1.488 -1.206 1.00 0.00 O ATOM 107 CB PRO A 10 7.995 4.644 -0.735 1.00 0.00 C ATOM 108 CG PRO A 10 7.093 5.785 -0.410 1.00 0.00 C ATOM 109 CD PRO A 10 6.300 6.055 -1.658 1.00 0.00 C ATOM 0 HA PRO A 10 7.817 3.285 -2.467 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.255 4.078 0.159 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.930 4.991 -1.175 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.436 5.538 0.424 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.666 6.664 -0.114 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.295 6.407 -1.427 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.771 6.819 -2.276 1.00 0.00 H new ATOM 117 N TYR A 11 5.535 3.044 -0.124 1.00 0.00 N ATOM 118 CA TYR A 11 4.767 2.070 0.642 1.00 0.00 C ATOM 119 C TYR A 11 3.730 1.380 -0.238 1.00 0.00 C ATOM 120 O TYR A 11 3.219 1.967 -1.192 1.00 0.00 O ATOM 121 CB TYR A 11 4.076 2.751 1.825 1.00 0.00 C ATOM 122 CG TYR A 11 5.006 3.600 2.662 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.231 4.935 2.349 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.659 3.067 3.767 1.00 0.00 C ATOM 125 CE1 TYR A 11 6.080 5.713 3.111 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.508 3.839 4.536 1.00 0.00 C ATOM 127 CZ TYR A 11 6.716 5.161 4.204 1.00 0.00 C ATOM 128 OH TYR A 11 7.562 5.934 4.966 1.00 0.00 O ATOM 0 H TYR A 11 5.291 4.016 0.065 1.00 0.00 H new ATOM 0 HA TYR A 11 5.458 1.315 1.018 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.265 3.376 1.451 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.624 1.988 2.459 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.734 5.371 1.495 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.500 2.031 4.029 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.245 6.749 2.853 1.00 0.00 H new ATOM 0 HE2 TYR A 11 7.006 3.409 5.393 1.00 0.00 H new ATOM 0 HH TYR A 11 7.928 5.395 5.698 1.00 0.00 H new ATOM 138 N VAL A 12 3.423 0.129 0.089 1.00 0.00 N ATOM 139 CA VAL A 12 2.446 -0.643 -0.669 1.00 0.00 C ATOM 140 C VAL A 12 1.820 -1.735 0.191 1.00 0.00 C ATOM 141 O VAL A 12 2.521 -2.585 0.742 1.00 0.00 O ATOM 142 CB VAL A 12 3.084 -1.288 -1.914 1.00 0.00 C ATOM 143 CG1 VAL A 12 2.024 -1.974 -2.763 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.837 -0.245 -2.727 1.00 0.00 C ATOM 0 H VAL A 12 3.837 -0.372 0.875 1.00 0.00 H new ATOM 0 HA VAL A 12 1.670 0.054 -0.987 1.00 0.00 H new ATOM 0 HB VAL A 12 3.797 -2.044 -1.585 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.494 -2.424 -3.638 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.533 -2.750 -2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.285 -1.240 -3.085 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.281 -0.718 -3.603 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.146 0.535 -3.047 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.623 0.196 -2.114 1.00 0.00 H new ATOM 154 N CYS A 13 0.497 -1.707 0.302 1.00 0.00 N ATOM 155 CA CYS A 13 -0.225 -2.695 1.096 1.00 0.00 C ATOM 156 C CYS A 13 0.086 -4.110 0.617 1.00 0.00 C ATOM 157 O CYS A 13 0.600 -4.305 -0.485 1.00 0.00 O ATOM 158 CB CYS A 13 -1.732 -2.438 1.020 1.00 0.00 C ATOM 159 SG CYS A 13 -2.724 -3.508 2.110 1.00 0.00 S ATOM 0 H CYS A 13 -0.098 -1.011 -0.148 1.00 0.00 H new ATOM 0 HA CYS A 13 0.101 -2.601 2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.926 -1.397 1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.063 -2.579 -0.009 1.00 0.00 H new ATOM 164 N SER A 14 -0.230 -5.094 1.453 1.00 0.00 N ATOM 165 CA SER A 14 0.018 -6.491 1.117 1.00 0.00 C ATOM 166 C SER A 14 -1.293 -7.236 0.884 1.00 0.00 C ATOM 167 O SER A 14 -1.337 -8.224 0.151 1.00 0.00 O ATOM 168 CB SER A 14 0.814 -7.172 2.232 1.00 0.00 C ATOM 169 OG SER A 14 0.916 -8.568 2.007 1.00 0.00 O ATOM 0 H SER A 14 -0.658 -4.950 2.367 1.00 0.00 H new ATOM 0 HA SER A 14 0.600 -6.519 0.196 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.811 -6.736 2.289 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.331 -6.990 3.192 1.00 0.00 H new ATOM 0 HG SER A 14 1.430 -8.980 2.733 1.00 0.00 H new ATOM 175 N ASP A 15 -2.359 -6.754 1.514 1.00 0.00 N ATOM 176 CA ASP A 15 -3.672 -7.372 1.376 1.00 0.00 C ATOM 177 C ASP A 15 -4.197 -7.222 -0.048 1.00 0.00 C ATOM 178 O ASP A 15 -4.450 -8.212 -0.736 1.00 0.00 O ATOM 179 CB ASP A 15 -4.659 -6.749 2.365 1.00 0.00 C ATOM 180 CG ASP A 15 -6.017 -7.421 2.329 1.00 0.00 C ATOM 181 OD1 ASP A 15 -6.665 -7.393 1.262 1.00 0.00 O ATOM 182 OD2 ASP A 15 -6.433 -7.975 3.368 1.00 0.00 O ATOM 0 H ASP A 15 -2.339 -5.937 2.125 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.571 -8.435 1.596 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.250 -6.817 3.373 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -4.775 -5.689 2.139 1.00 0.00 H new ATOM 187 N CYS A 16 -4.359 -5.978 -0.485 1.00 0.00 N ATOM 188 CA CYS A 16 -4.854 -5.697 -1.827 1.00 0.00 C ATOM 189 C CYS A 16 -3.702 -5.400 -2.782 1.00 0.00 C ATOM 190 O CYS A 16 -3.623 -5.965 -3.872 1.00 0.00 O ATOM 191 CB CYS A 16 -5.825 -4.514 -1.798 1.00 0.00 C ATOM 192 SG CYS A 16 -5.238 -3.096 -0.816 1.00 0.00 S ATOM 0 H CYS A 16 -4.155 -5.148 0.071 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.380 -6.582 -2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.009 -4.183 -2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.780 -4.851 -1.395 1.00 0.00 H new ATOM 197 N GLY A 17 -2.809 -4.507 -2.364 1.00 0.00 N ATOM 198 CA GLY A 17 -1.672 -4.151 -3.193 1.00 0.00 C ATOM 199 C GLY A 17 -1.673 -2.684 -3.577 1.00 0.00 C ATOM 200 O GLY A 17 -1.024 -2.288 -4.545 1.00 0.00 O ATOM 0 H GLY A 17 -2.853 -4.024 -1.467 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.750 -4.384 -2.660 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.680 -4.760 -4.097 1.00 0.00 H new ATOM 204 N LYS A 18 -2.405 -1.876 -2.818 1.00 0.00 N ATOM 205 CA LYS A 18 -2.489 -0.444 -3.084 1.00 0.00 C ATOM 206 C LYS A 18 -1.251 0.279 -2.563 1.00 0.00 C ATOM 207 O LYS A 18 -0.748 -0.030 -1.484 1.00 0.00 O ATOM 208 CB LYS A 18 -3.746 0.142 -2.437 1.00 0.00 C ATOM 209 CG LYS A 18 -4.294 1.357 -3.166 1.00 0.00 C ATOM 210 CD LYS A 18 -5.730 1.648 -2.762 1.00 0.00 C ATOM 211 CE LYS A 18 -6.380 2.654 -3.700 1.00 0.00 C ATOM 212 NZ LYS A 18 -6.418 2.158 -5.104 1.00 0.00 N ATOM 0 H LYS A 18 -2.949 -2.188 -2.013 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.544 -0.302 -4.163 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.517 -0.627 -2.399 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.520 0.418 -1.407 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.671 2.225 -2.949 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.244 1.190 -4.242 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.305 0.722 -2.765 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.751 2.033 -1.742 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.395 2.864 -3.361 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.830 3.594 -3.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.164 2.658 -5.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.499 2.332 -5.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.618 1.137 -5.106 1.00 0.00 H new ATOM 226 N ALA A 19 -0.766 1.245 -3.337 1.00 0.00 N ATOM 227 CA ALA A 19 0.410 2.014 -2.952 1.00 0.00 C ATOM 228 C ALA A 19 0.016 3.277 -2.194 1.00 0.00 C ATOM 229 O ALA A 19 -0.939 3.962 -2.562 1.00 0.00 O ATOM 230 CB ALA A 19 1.234 2.369 -4.180 1.00 0.00 C ATOM 0 H ALA A 19 -1.170 1.513 -4.234 1.00 0.00 H new ATOM 0 HA ALA A 19 1.015 1.397 -2.288 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.109 2.943 -3.877 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.555 1.455 -4.680 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.629 2.963 -4.865 1.00 0.00 H new ATOM 236 N PHE A 20 0.756 3.580 -1.133 1.00 0.00 N ATOM 237 CA PHE A 20 0.482 4.761 -0.321 1.00 0.00 C ATOM 238 C PHE A 20 1.709 5.666 -0.247 1.00 0.00 C ATOM 239 O PHE A 20 2.835 5.193 -0.090 1.00 0.00 O ATOM 240 CB PHE A 20 0.052 4.349 1.088 1.00 0.00 C ATOM 241 CG PHE A 20 -1.263 3.624 1.125 1.00 0.00 C ATOM 242 CD1 PHE A 20 -2.455 4.327 1.192 1.00 0.00 C ATOM 243 CD2 PHE A 20 -1.307 2.239 1.094 1.00 0.00 C ATOM 244 CE1 PHE A 20 -3.667 3.664 1.226 1.00 0.00 C ATOM 245 CE2 PHE A 20 -2.516 1.570 1.128 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.697 2.283 1.195 1.00 0.00 C ATOM 0 H PHE A 20 1.550 3.025 -0.815 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.329 5.316 -0.793 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.822 3.711 1.522 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.015 5.239 1.714 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.437 5.407 1.218 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.387 1.676 1.043 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.589 4.224 1.277 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.537 0.491 1.102 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.643 1.762 1.223 1.00 0.00 H new ATOM 256 N THR A 21 1.482 6.971 -0.360 1.00 0.00 N ATOM 257 CA THR A 21 2.566 7.943 -0.308 1.00 0.00 C ATOM 258 C THR A 21 3.157 8.032 1.095 1.00 0.00 C ATOM 259 O THR A 21 4.374 7.974 1.271 1.00 0.00 O ATOM 260 CB THR A 21 2.089 9.341 -0.742 1.00 0.00 C ATOM 261 OG1 THR A 21 1.493 9.274 -2.042 1.00 0.00 O ATOM 262 CG2 THR A 21 3.248 10.327 -0.760 1.00 0.00 C ATOM 0 H THR A 21 0.556 7.379 -0.488 1.00 0.00 H new ATOM 0 HA THR A 21 3.333 7.599 -1.002 1.00 0.00 H new ATOM 0 HB THR A 21 1.349 9.688 -0.021 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.191 10.167 -2.310 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.887 11.308 -1.070 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.681 10.398 0.238 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.008 9.982 -1.461 1.00 0.00 H new ATOM 270 N PHE A 22 2.288 8.173 2.090 1.00 0.00 N ATOM 271 CA PHE A 22 2.724 8.270 3.478 1.00 0.00 C ATOM 272 C PHE A 22 2.639 6.914 4.171 1.00 0.00 C ATOM 273 O PHE A 22 1.884 6.035 3.753 1.00 0.00 O ATOM 274 CB PHE A 22 1.873 9.295 4.231 1.00 0.00 C ATOM 275 CG PHE A 22 2.144 10.715 3.823 1.00 0.00 C ATOM 276 CD1 PHE A 22 3.221 11.408 4.350 1.00 0.00 C ATOM 277 CD2 PHE A 22 1.320 11.357 2.912 1.00 0.00 C ATOM 278 CE1 PHE A 22 3.473 12.714 3.976 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.567 12.663 2.534 1.00 0.00 C ATOM 280 CZ PHE A 22 2.644 13.343 3.068 1.00 0.00 C ATOM 0 H PHE A 22 1.277 8.223 1.961 1.00 0.00 H new ATOM 0 HA PHE A 22 3.764 8.596 3.484 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.819 9.073 4.065 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.056 9.192 5.301 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.872 10.922 5.062 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.475 10.831 2.493 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.317 13.242 4.393 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.919 13.151 1.822 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.838 14.365 2.776 1.00 0.00 H new ATOM 290 N LYS A 23 3.419 6.749 5.234 1.00 0.00 N ATOM 291 CA LYS A 23 3.433 5.501 5.988 1.00 0.00 C ATOM 292 C LYS A 23 2.138 5.326 6.774 1.00 0.00 C ATOM 293 O LYS A 23 1.472 4.295 6.669 1.00 0.00 O ATOM 294 CB LYS A 23 4.630 5.472 6.942 1.00 0.00 C ATOM 295 CG LYS A 23 4.815 4.138 7.644 1.00 0.00 C ATOM 296 CD LYS A 23 5.705 4.270 8.868 1.00 0.00 C ATOM 297 CE LYS A 23 5.825 2.951 9.616 1.00 0.00 C ATOM 298 NZ LYS A 23 6.935 2.112 9.085 1.00 0.00 N ATOM 0 H LYS A 23 4.051 7.465 5.593 1.00 0.00 H new ATOM 0 HA LYS A 23 3.521 4.677 5.279 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.536 5.708 6.383 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.506 6.254 7.692 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.843 3.744 7.941 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.252 3.419 6.951 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.696 4.608 8.564 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.299 5.031 9.534 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.993 3.148 10.675 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.886 2.403 9.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.984 1.222 9.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.762 1.903 8.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.835 2.625 9.182 1.00 0.00 H new ATOM 312 N SER A 24 1.786 6.338 7.560 1.00 0.00 N ATOM 313 CA SER A 24 0.571 6.294 8.365 1.00 0.00 C ATOM 314 C SER A 24 -0.623 5.853 7.524 1.00 0.00 C ATOM 315 O SER A 24 -1.416 5.012 7.946 1.00 0.00 O ATOM 316 CB SER A 24 0.294 7.665 8.985 1.00 0.00 C ATOM 317 OG SER A 24 0.929 7.793 10.245 1.00 0.00 O ATOM 0 H SER A 24 2.325 7.199 7.657 1.00 0.00 H new ATOM 0 HA SER A 24 0.720 5.566 9.162 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.648 8.449 8.315 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.781 7.805 9.100 1.00 0.00 H new ATOM 0 HG SER A 24 0.738 8.678 10.619 1.00 0.00 H new ATOM 323 N GLN A 25 -0.743 6.428 6.331 1.00 0.00 N ATOM 324 CA GLN A 25 -1.840 6.096 5.430 1.00 0.00 C ATOM 325 C GLN A 25 -1.964 4.586 5.258 1.00 0.00 C ATOM 326 O GLN A 25 -3.069 4.042 5.231 1.00 0.00 O ATOM 327 CB GLN A 25 -1.630 6.761 4.069 1.00 0.00 C ATOM 328 CG GLN A 25 -1.782 8.273 4.101 1.00 0.00 C ATOM 329 CD GLN A 25 -1.621 8.905 2.733 1.00 0.00 C ATOM 330 OE1 GLN A 25 -0.543 8.863 2.139 1.00 0.00 O ATOM 331 NE2 GLN A 25 -2.695 9.496 2.223 1.00 0.00 N ATOM 0 H GLN A 25 -0.094 7.126 5.967 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.764 6.471 5.870 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.634 6.512 3.702 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.345 6.347 3.358 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.764 8.527 4.501 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.042 8.694 4.781 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.569 9.508 2.749 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.646 9.938 1.305 1.00 0.00 H new ATOM 340 N LEU A 26 -0.824 3.913 5.140 1.00 0.00 N ATOM 341 CA LEU A 26 -0.805 2.464 4.970 1.00 0.00 C ATOM 342 C LEU A 26 -1.236 1.759 6.252 1.00 0.00 C ATOM 343 O LEU A 26 -2.125 0.908 6.234 1.00 0.00 O ATOM 344 CB LEU A 26 0.594 1.998 4.563 1.00 0.00 C ATOM 345 CG LEU A 26 0.807 0.485 4.508 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.121 -0.148 3.484 1.00 0.00 C ATOM 347 CD2 LEU A 26 2.259 0.162 4.186 1.00 0.00 C ATOM 0 H LEU A 26 0.099 4.347 5.159 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.512 2.206 4.181 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.822 2.413 3.581 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.314 2.421 5.263 1.00 0.00 H new ATOM 0 HG LEU A 26 0.571 0.069 5.487 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.045 -1.225 3.459 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.157 0.053 3.758 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.082 0.273 2.499 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.392 -0.919 4.151 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.521 0.591 3.219 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.905 0.582 4.957 1.00 0.00 H new ATOM 359 N ILE A 27 -0.601 2.121 7.362 1.00 0.00 N ATOM 360 CA ILE A 27 -0.922 1.525 8.653 1.00 0.00 C ATOM 361 C ILE A 27 -2.422 1.571 8.922 1.00 0.00 C ATOM 362 O ILE A 27 -3.030 0.564 9.286 1.00 0.00 O ATOM 363 CB ILE A 27 -0.184 2.239 9.801 1.00 0.00 C ATOM 364 CG1 ILE A 27 1.330 2.091 9.633 1.00 0.00 C ATOM 365 CG2 ILE A 27 -0.631 1.682 11.144 1.00 0.00 C ATOM 366 CD1 ILE A 27 2.125 3.146 10.369 1.00 0.00 C ATOM 0 H ILE A 27 0.138 2.823 7.393 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.595 0.486 8.611 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.432 3.300 9.769 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.632 1.106 9.988 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.576 2.136 8.572 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.101 2.196 11.946 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.704 1.834 11.262 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.409 0.616 11.188 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.190 2.979 10.205 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.851 4.133 9.997 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.908 3.087 11.436 1.00 0.00 H new ATOM 378 N VAL A 28 -3.016 2.746 8.738 1.00 0.00 N ATOM 379 CA VAL A 28 -4.446 2.923 8.958 1.00 0.00 C ATOM 380 C VAL A 28 -5.260 2.135 7.938 1.00 0.00 C ATOM 381 O VAL A 28 -6.338 1.627 8.247 1.00 0.00 O ATOM 382 CB VAL A 28 -4.846 4.409 8.881 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.346 4.568 9.074 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.078 5.221 9.913 1.00 0.00 C ATOM 0 H VAL A 28 -2.528 3.590 8.437 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.662 2.548 9.958 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.589 4.786 7.891 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.610 5.624 9.017 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.873 4.019 8.294 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -6.631 4.175 10.050 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.373 6.268 9.845 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.302 4.845 10.911 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.008 5.132 9.723 1.00 0.00 H new ATOM 394 N HIS A 29 -4.738 2.038 6.720 1.00 0.00 N ATOM 395 CA HIS A 29 -5.416 1.311 5.653 1.00 0.00 C ATOM 396 C HIS A 29 -5.472 -0.182 5.963 1.00 0.00 C ATOM 397 O HIS A 29 -6.515 -0.817 5.815 1.00 0.00 O ATOM 398 CB HIS A 29 -4.706 1.540 4.318 1.00 0.00 C ATOM 399 CG HIS A 29 -5.032 0.510 3.281 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.164 0.565 2.496 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.366 -0.605 2.901 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.181 -0.473 1.679 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.100 -1.198 1.904 1.00 0.00 N ATOM 0 H HIS A 29 -3.847 2.454 6.447 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.436 1.688 5.582 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -4.976 2.525 3.937 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.629 1.547 4.485 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -6.877 1.293 2.539 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.431 -0.962 3.307 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -6.948 -0.692 0.951 1.00 0.00 H new ATOM 411 N GLN A 30 -4.341 -0.735 6.392 1.00 0.00 N ATOM 412 CA GLN A 30 -4.262 -2.153 6.721 1.00 0.00 C ATOM 413 C GLN A 30 -5.446 -2.579 7.581 1.00 0.00 C ATOM 414 O GLN A 30 -5.780 -3.761 7.655 1.00 0.00 O ATOM 415 CB GLN A 30 -2.951 -2.456 7.449 1.00 0.00 C ATOM 416 CG GLN A 30 -1.718 -2.298 6.574 1.00 0.00 C ATOM 417 CD GLN A 30 -0.432 -2.589 7.321 1.00 0.00 C ATOM 418 OE1 GLN A 30 -0.454 -3.033 8.469 1.00 0.00 O ATOM 419 NE2 GLN A 30 0.699 -2.341 6.671 1.00 0.00 N ATOM 0 H GLN A 30 -3.468 -0.223 6.519 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.292 -2.719 5.790 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.862 -1.794 8.310 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.986 -3.476 7.833 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.796 -2.968 5.718 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.684 -1.282 6.181 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.671 -1.973 5.720 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.596 -2.518 7.123 1.00 0.00 H new ATOM 428 N GLY A 31 -6.079 -1.608 8.232 1.00 0.00 N ATOM 429 CA GLY A 31 -7.220 -1.903 9.080 1.00 0.00 C ATOM 430 C GLY A 31 -8.482 -2.165 8.283 1.00 0.00 C ATOM 431 O GLY A 31 -9.307 -2.994 8.670 1.00 0.00 O ATOM 0 H GLY A 31 -5.822 -0.622 8.187 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.996 -2.774 9.696 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.390 -1.067 9.759 1.00 0.00 H new ATOM 435 N ILE A 32 -8.634 -1.458 7.168 1.00 0.00 N ATOM 436 CA ILE A 32 -9.805 -1.619 6.316 1.00 0.00 C ATOM 437 C ILE A 32 -10.077 -3.092 6.027 1.00 0.00 C ATOM 438 O ILE A 32 -11.219 -3.490 5.798 1.00 0.00 O ATOM 439 CB ILE A 32 -9.638 -0.868 4.982 1.00 0.00 C ATOM 440 CG1 ILE A 32 -8.744 -1.666 4.031 1.00 0.00 C ATOM 441 CG2 ILE A 32 -9.061 0.518 5.223 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.501 -2.663 3.182 1.00 0.00 C ATOM 0 H ILE A 32 -7.961 -0.768 6.834 1.00 0.00 H new ATOM 0 HA ILE A 32 -10.650 -1.196 6.859 1.00 0.00 H new ATOM 0 HB ILE A 32 -10.619 -0.756 4.520 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.214 -0.973 3.377 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -7.990 -2.196 4.613 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -8.949 1.036 4.271 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -9.733 1.085 5.868 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -8.087 0.428 5.704 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.803 -3.192 2.533 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -10.009 -3.379 3.828 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -10.237 -2.138 2.573 1.00 0.00 H new ATOM 454 N HIS A 33 -9.019 -3.897 6.041 1.00 0.00 N ATOM 455 CA HIS A 33 -9.143 -5.327 5.783 1.00 0.00 C ATOM 456 C HIS A 33 -9.556 -6.073 7.048 1.00 0.00 C ATOM 457 O HIS A 33 -9.094 -7.186 7.304 1.00 0.00 O ATOM 458 CB HIS A 33 -7.823 -5.887 5.253 1.00 0.00 C ATOM 459 CG HIS A 33 -7.308 -5.167 4.046 1.00 0.00 C ATOM 460 ND1 HIS A 33 -7.738 -5.442 2.765 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.394 -4.175 3.929 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.109 -4.652 1.913 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.288 -3.873 2.594 1.00 0.00 N ATOM 0 H HIS A 33 -8.067 -3.583 6.228 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.918 -5.470 5.029 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.074 -5.837 6.043 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.957 -6.940 5.007 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -8.433 -6.145 2.514 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.849 -3.708 4.736 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.243 -4.644 0.841 1.00 0.00 H new ATOM 471 N THR A 34 -10.427 -5.454 7.838 1.00 0.00 N ATOM 472 CA THR A 34 -10.900 -6.058 9.077 1.00 0.00 C ATOM 473 C THR A 34 -12.423 -6.103 9.120 1.00 0.00 C ATOM 474 O THR A 34 -13.077 -5.094 9.380 1.00 0.00 O ATOM 475 CB THR A 34 -10.386 -5.290 10.309 1.00 0.00 C ATOM 476 OG1 THR A 34 -10.878 -3.945 10.289 1.00 0.00 O ATOM 477 CG2 THR A 34 -8.865 -5.278 10.343 1.00 0.00 C ATOM 0 H THR A 34 -10.820 -4.533 7.641 1.00 0.00 H new ATOM 0 HA THR A 34 -10.508 -7.075 9.102 1.00 0.00 H new ATOM 0 HB THR A 34 -10.750 -5.796 11.203 1.00 0.00 H new ATOM 0 HG1 THR A 34 -10.178 -3.345 9.957 1.00 0.00 H new ATOM 0 HG21 THR A 34 -8.525 -4.730 11.222 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.494 -6.302 10.388 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.485 -4.793 9.444 1.00 0.00 H new ATOM 485 N GLY A 35 -12.984 -7.281 8.863 1.00 0.00 N ATOM 486 CA GLY A 35 -14.426 -7.436 8.878 1.00 0.00 C ATOM 487 C GLY A 35 -14.984 -7.811 7.520 1.00 0.00 C ATOM 488 O GLY A 35 -15.074 -8.992 7.182 1.00 0.00 O ATOM 0 H GLY A 35 -12.464 -8.131 8.645 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -14.698 -8.203 9.603 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -14.885 -6.505 9.211 1.00 0.00 H new ATOM 492 N VAL A 36 -15.360 -6.805 6.737 1.00 0.00 N ATOM 493 CA VAL A 36 -15.913 -7.035 5.408 1.00 0.00 C ATOM 494 C VAL A 36 -14.882 -6.737 4.325 1.00 0.00 C ATOM 495 O VAL A 36 -14.184 -5.724 4.380 1.00 0.00 O ATOM 496 CB VAL A 36 -17.163 -6.170 5.162 1.00 0.00 C ATOM 497 CG1 VAL A 36 -17.696 -6.389 3.754 1.00 0.00 C ATOM 498 CG2 VAL A 36 -18.234 -6.475 6.200 1.00 0.00 C ATOM 0 H VAL A 36 -15.292 -5.822 7.001 1.00 0.00 H new ATOM 0 HA VAL A 36 -16.193 -8.087 5.360 1.00 0.00 H new ATOM 0 HB VAL A 36 -16.883 -5.121 5.259 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -18.579 -5.769 3.599 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -16.930 -6.117 3.028 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -17.962 -7.438 3.625 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -19.110 -5.855 6.011 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -18.513 -7.527 6.137 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -17.846 -6.262 7.196 1.00 0.00 H new ATOM 508 N SER A 37 -14.791 -7.626 3.341 1.00 0.00 N ATOM 509 CA SER A 37 -13.842 -7.460 2.246 1.00 0.00 C ATOM 510 C SER A 37 -14.559 -7.050 0.964 1.00 0.00 C ATOM 511 O SER A 37 -15.786 -7.087 0.886 1.00 0.00 O ATOM 512 CB SER A 37 -13.065 -8.758 2.017 1.00 0.00 C ATOM 513 OG SER A 37 -11.981 -8.870 2.923 1.00 0.00 O ATOM 0 H SER A 37 -15.363 -8.468 3.280 1.00 0.00 H new ATOM 0 HA SER A 37 -13.143 -6.669 2.519 1.00 0.00 H new ATOM 0 HB2 SER A 37 -13.733 -9.611 2.137 1.00 0.00 H new ATOM 0 HB3 SER A 37 -12.692 -8.786 0.993 1.00 0.00 H new ATOM 0 HG SER A 37 -11.502 -9.708 2.757 1.00 0.00 H new ATOM 519 N GLY A 38 -13.782 -6.659 -0.042 1.00 0.00 N ATOM 520 CA GLY A 38 -14.359 -6.247 -1.308 1.00 0.00 C ATOM 521 C GLY A 38 -15.163 -7.351 -1.966 1.00 0.00 C ATOM 522 O GLY A 38 -15.478 -8.370 -1.350 1.00 0.00 O ATOM 0 H GLY A 38 -12.763 -6.620 -0.002 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -15.001 -5.381 -1.146 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.562 -5.932 -1.981 1.00 0.00 H new ATOM 526 N PRO A 39 -15.508 -7.154 -3.247 1.00 0.00 N ATOM 527 CA PRO A 39 -16.285 -8.130 -4.016 1.00 0.00 C ATOM 528 C PRO A 39 -15.488 -9.394 -4.323 1.00 0.00 C ATOM 529 O PRO A 39 -16.051 -10.412 -4.724 1.00 0.00 O ATOM 530 CB PRO A 39 -16.617 -7.380 -5.309 1.00 0.00 C ATOM 531 CG PRO A 39 -15.537 -6.363 -5.445 1.00 0.00 C ATOM 532 CD PRO A 39 -15.166 -5.964 -4.043 1.00 0.00 C ATOM 0 HA PRO A 39 -17.163 -8.474 -3.469 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -16.635 -8.055 -6.165 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -17.599 -6.910 -5.253 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -14.678 -6.775 -5.974 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -15.881 -5.502 -6.018 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -14.107 -5.718 -3.962 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -15.723 -5.087 -3.714 1.00 0.00 H new ATOM 540 N SER A 40 -14.175 -9.320 -4.132 1.00 0.00 N ATOM 541 CA SER A 40 -13.300 -10.457 -4.392 1.00 0.00 C ATOM 542 C SER A 40 -13.383 -11.476 -3.260 1.00 0.00 C ATOM 543 O SER A 40 -13.590 -11.118 -2.101 1.00 0.00 O ATOM 544 CB SER A 40 -11.854 -9.986 -4.565 1.00 0.00 C ATOM 545 OG SER A 40 -11.588 -9.641 -5.913 1.00 0.00 O ATOM 0 H SER A 40 -13.694 -8.485 -3.798 1.00 0.00 H new ATOM 0 HA SER A 40 -13.631 -10.936 -5.314 1.00 0.00 H new ATOM 0 HB2 SER A 40 -11.669 -9.125 -3.923 1.00 0.00 H new ATOM 0 HB3 SER A 40 -11.171 -10.774 -4.246 1.00 0.00 H new ATOM 0 HG SER A 40 -10.659 -9.342 -5.997 1.00 0.00 H new ATOM 551 N SER A 41 -13.219 -12.750 -3.605 1.00 0.00 N ATOM 552 CA SER A 41 -13.279 -13.823 -2.620 1.00 0.00 C ATOM 553 C SER A 41 -11.882 -14.341 -2.295 1.00 0.00 C ATOM 554 O SER A 41 -11.206 -14.914 -3.149 1.00 0.00 O ATOM 555 CB SER A 41 -14.154 -14.968 -3.134 1.00 0.00 C ATOM 556 OG SER A 41 -15.513 -14.575 -3.214 1.00 0.00 O ATOM 0 H SER A 41 -13.044 -13.064 -4.560 1.00 0.00 H new ATOM 0 HA SER A 41 -13.719 -13.421 -1.708 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.805 -15.283 -4.117 1.00 0.00 H new ATOM 0 HB3 SER A 41 -14.059 -15.828 -2.471 1.00 0.00 H new ATOM 0 HG SER A 41 -16.051 -15.324 -3.547 1.00 0.00 H new ATOM 562 N GLY A 42 -11.454 -14.136 -1.053 1.00 0.00 N ATOM 563 CA GLY A 42 -10.140 -14.588 -0.636 1.00 0.00 C ATOM 564 C GLY A 42 -9.866 -14.305 0.828 1.00 0.00 C ATOM 565 O GLY A 42 -9.825 -13.138 1.215 1.00 0.00 O ATOM 0 H GLY A 42 -11.995 -13.665 -0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.053 -15.659 -0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.381 -14.098 -1.246 1.00 0.00 H new TER 569 GLY A 42 HETATM 570 ZN ZN A 201 -4.973 -3.221 1.353 1.00 0.00 ZN