USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 230 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 23 SER OG : rot 120:sc= -0.0659 USER MOD Set 1.2: A 26 HIS : no HD1:sc= -0.882 X(o=-0.95,f=-1.1) USER MOD Single : A 1 GLY N :NH3+ 138:sc= 0.0292 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -124:sc= 1.35 (180deg=-0.158) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.177 K(o=-0.18,f=-0.77!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.054) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.725 10.716 5.683 1.00 0.00 N ATOM 2 CA GLY A 1 9.101 9.343 5.236 1.00 0.00 C ATOM 3 C GLY A 1 7.876 8.633 4.649 1.00 0.00 C ATOM 4 O GLY A 1 6.763 8.815 5.108 1.00 0.00 O ATOM 0 H1 GLY A 1 9.174 10.918 6.599 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.047 11.411 4.979 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.692 10.778 5.783 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.893 9.398 4.489 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.495 8.772 6.077 1.00 0.00 H new ATOM 10 N CYS A 2 8.073 7.824 3.634 1.00 0.00 N ATOM 11 CA CYS A 2 6.918 7.099 3.010 1.00 0.00 C ATOM 12 C CYS A 2 6.527 5.873 3.851 1.00 0.00 C ATOM 13 O CYS A 2 7.052 5.652 4.927 1.00 0.00 O ATOM 14 CB CYS A 2 7.410 6.670 1.623 1.00 0.00 C ATOM 15 SG CYS A 2 8.760 5.473 1.789 1.00 0.00 S ATOM 0 H CYS A 2 8.982 7.634 3.211 1.00 0.00 H new ATOM 0 HA CYS A 2 6.031 7.729 2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.589 6.229 1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.752 7.541 1.064 1.00 0.00 H new ATOM 20 N LYS A 3 5.600 5.083 3.367 1.00 0.00 N ATOM 21 CA LYS A 3 5.157 3.873 4.128 1.00 0.00 C ATOM 22 C LYS A 3 5.735 2.599 3.498 1.00 0.00 C ATOM 23 O LYS A 3 5.820 2.477 2.289 1.00 0.00 O ATOM 24 CB LYS A 3 3.630 3.879 4.025 1.00 0.00 C ATOM 25 CG LYS A 3 3.061 5.006 4.890 1.00 0.00 C ATOM 26 CD LYS A 3 1.551 5.108 4.673 1.00 0.00 C ATOM 27 CE LYS A 3 1.090 6.543 4.939 1.00 0.00 C ATOM 28 NZ LYS A 3 -0.401 6.475 4.965 1.00 0.00 N ATOM 0 H LYS A 3 5.129 5.225 2.473 1.00 0.00 H new ATOM 0 HA LYS A 3 5.498 3.892 5.163 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.326 4.015 2.987 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.230 2.919 4.351 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.275 4.814 5.941 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.540 5.951 4.634 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.300 4.818 3.653 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.030 4.419 5.338 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.484 6.915 5.885 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.440 7.220 4.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.791 7.140 4.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.709 5.509 4.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.744 6.728 5.914 1.00 0.00 H new ATOM 42 N GLY A 4 6.135 1.652 4.312 1.00 0.00 N ATOM 43 CA GLY A 4 6.712 0.384 3.774 1.00 0.00 C ATOM 44 C GLY A 4 5.591 -0.623 3.496 1.00 0.00 C ATOM 45 O GLY A 4 4.849 -0.486 2.543 1.00 0.00 O ATOM 0 H GLY A 4 6.086 1.705 5.329 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.266 0.587 2.857 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.420 -0.035 4.489 1.00 0.00 H new ATOM 49 N PHE A 5 5.471 -1.638 4.320 1.00 0.00 N ATOM 50 CA PHE A 5 4.405 -2.666 4.107 1.00 0.00 C ATOM 51 C PHE A 5 3.525 -2.789 5.358 1.00 0.00 C ATOM 52 O PHE A 5 4.018 -2.881 6.468 1.00 0.00 O ATOM 53 CB PHE A 5 5.167 -3.971 3.847 1.00 0.00 C ATOM 54 CG PHE A 5 4.206 -5.141 3.840 1.00 0.00 C ATOM 55 CD1 PHE A 5 3.256 -5.262 2.819 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.265 -6.103 4.857 1.00 0.00 C ATOM 57 CE1 PHE A 5 2.367 -6.343 2.813 1.00 0.00 C ATOM 58 CE2 PHE A 5 3.376 -7.185 4.850 1.00 0.00 C ATOM 59 CZ PHE A 5 2.427 -7.304 3.829 1.00 0.00 C ATOM 0 H PHE A 5 6.067 -1.798 5.132 1.00 0.00 H new ATOM 0 HA PHE A 5 3.740 -2.411 3.282 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.688 -3.913 2.892 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.926 -4.118 4.616 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.209 -4.521 2.035 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.996 -6.010 5.646 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.635 -6.436 2.025 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.423 -7.928 5.633 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.740 -8.138 3.825 1.00 0.00 H new ATOM 69 N GLY A 6 2.226 -2.793 5.183 1.00 0.00 N ATOM 70 CA GLY A 6 1.305 -2.912 6.354 1.00 0.00 C ATOM 71 C GLY A 6 0.809 -1.525 6.785 1.00 0.00 C ATOM 72 O GLY A 6 -0.204 -1.406 7.449 1.00 0.00 O ATOM 0 H GLY A 6 1.764 -2.719 4.277 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.456 -3.545 6.095 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.821 -3.395 7.184 1.00 0.00 H new ATOM 76 N ASP A 7 1.509 -0.474 6.418 1.00 0.00 N ATOM 77 CA ASP A 7 1.071 0.903 6.814 1.00 0.00 C ATOM 78 C ASP A 7 -0.247 1.266 6.118 1.00 0.00 C ATOM 79 O ASP A 7 -0.508 0.843 5.010 1.00 0.00 O ATOM 80 CB ASP A 7 2.196 1.834 6.350 1.00 0.00 C ATOM 81 CG ASP A 7 2.597 2.766 7.497 1.00 0.00 C ATOM 82 OD1 ASP A 7 1.843 3.682 7.783 1.00 0.00 O ATOM 83 OD2 ASP A 7 3.653 2.548 8.068 1.00 0.00 O ATOM 0 H ASP A 7 2.363 -0.512 5.862 1.00 0.00 H new ATOM 0 HA ASP A 7 0.895 0.982 7.887 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.056 1.248 6.026 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.867 2.419 5.491 1.00 0.00 H new ATOM 88 N SER A 8 -1.076 2.049 6.766 1.00 0.00 N ATOM 89 CA SER A 8 -2.386 2.447 6.151 1.00 0.00 C ATOM 90 C SER A 8 -2.164 3.101 4.782 1.00 0.00 C ATOM 91 O SER A 8 -1.184 3.788 4.565 1.00 0.00 O ATOM 92 CB SER A 8 -2.996 3.451 7.129 1.00 0.00 C ATOM 93 OG SER A 8 -3.602 2.750 8.208 1.00 0.00 O ATOM 0 H SER A 8 -0.903 2.431 7.696 1.00 0.00 H new ATOM 0 HA SER A 8 -3.036 1.587 5.986 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.225 4.124 7.505 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.737 4.068 6.620 1.00 0.00 H new ATOM 0 HG SER A 8 -3.992 3.392 8.837 1.00 0.00 H new ATOM 99 N CYS A 9 -3.067 2.887 3.858 1.00 0.00 N ATOM 100 CA CYS A 9 -2.912 3.489 2.499 1.00 0.00 C ATOM 101 C CYS A 9 -4.274 3.627 1.810 1.00 0.00 C ATOM 102 O CYS A 9 -5.227 2.949 2.147 1.00 0.00 O ATOM 103 CB CYS A 9 -2.022 2.510 1.732 1.00 0.00 C ATOM 104 SG CYS A 9 -1.820 3.070 0.024 1.00 0.00 S ATOM 0 H CYS A 9 -3.906 2.321 3.987 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.481 4.489 2.543 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.049 2.434 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.465 1.514 1.747 1.00 0.00 H new ATOM 109 N THR A 10 -4.359 4.495 0.836 1.00 0.00 N ATOM 110 CA THR A 10 -5.645 4.689 0.097 1.00 0.00 C ATOM 111 C THR A 10 -5.476 4.237 -1.359 1.00 0.00 C ATOM 112 O THR A 10 -4.548 4.657 -2.028 1.00 0.00 O ATOM 113 CB THR A 10 -5.924 6.196 0.162 1.00 0.00 C ATOM 114 OG1 THR A 10 -5.892 6.633 1.516 1.00 0.00 O ATOM 115 CG2 THR A 10 -7.301 6.492 -0.438 1.00 0.00 C ATOM 0 H THR A 10 -3.588 5.082 0.518 1.00 0.00 H new ATOM 0 HA THR A 10 -6.463 4.110 0.525 1.00 0.00 H new ATOM 0 HB THR A 10 -5.160 6.726 -0.407 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.069 7.596 1.553 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.496 7.563 -0.390 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.323 6.165 -1.478 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.066 5.958 0.126 1.00 0.00 H new ATOM 123 N PRO A 11 -6.379 3.395 -1.809 1.00 0.00 N ATOM 124 CA PRO A 11 -6.316 2.890 -3.205 1.00 0.00 C ATOM 125 C PRO A 11 -6.617 4.021 -4.190 1.00 0.00 C ATOM 126 O PRO A 11 -7.607 4.719 -4.068 1.00 0.00 O ATOM 127 CB PRO A 11 -7.388 1.806 -3.249 1.00 0.00 C ATOM 128 CG PRO A 11 -8.342 2.165 -2.155 1.00 0.00 C ATOM 129 CD PRO A 11 -7.532 2.846 -1.082 1.00 0.00 C ATOM 0 HA PRO A 11 -5.334 2.506 -3.483 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.888 1.783 -4.217 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.957 0.818 -3.089 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.126 2.825 -2.526 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.834 1.275 -1.763 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.104 3.631 -0.587 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.220 2.143 -0.309 1.00 0.00 H new ATOM 137 N GLY A 12 -5.750 4.217 -5.149 1.00 0.00 N ATOM 138 CA GLY A 12 -5.954 5.316 -6.137 1.00 0.00 C ATOM 139 C GLY A 12 -5.039 6.493 -5.772 1.00 0.00 C ATOM 140 O GLY A 12 -4.667 7.280 -6.622 1.00 0.00 O ATOM 0 H GLY A 12 -4.907 3.661 -5.290 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.730 4.963 -7.144 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.996 5.635 -6.135 1.00 0.00 H new ATOM 144 N LYS A 13 -4.672 6.614 -4.516 1.00 0.00 N ATOM 145 CA LYS A 13 -3.780 7.737 -4.094 1.00 0.00 C ATOM 146 C LYS A 13 -2.334 7.249 -3.929 1.00 0.00 C ATOM 147 O LYS A 13 -1.399 7.997 -4.146 1.00 0.00 O ATOM 148 CB LYS A 13 -4.341 8.210 -2.749 1.00 0.00 C ATOM 149 CG LYS A 13 -5.058 9.550 -2.931 1.00 0.00 C ATOM 150 CD LYS A 13 -6.550 9.306 -3.174 1.00 0.00 C ATOM 151 CE LYS A 13 -7.310 10.633 -3.072 1.00 0.00 C ATOM 152 NZ LYS A 13 -7.297 11.198 -4.452 1.00 0.00 N ATOM 0 H LYS A 13 -4.953 5.982 -3.767 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.758 8.537 -4.834 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.033 7.468 -2.351 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.534 8.314 -2.024 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.920 10.171 -2.046 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.627 10.093 -3.772 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.701 8.863 -4.159 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.937 8.596 -2.443 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.330 10.477 -2.720 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.829 11.309 -2.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.800 12.108 -4.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.314 11.343 -4.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.768 10.537 -5.102 1.00 0.00 H new ATOM 166 N ASN A 14 -2.149 6.004 -3.543 1.00 0.00 N ATOM 167 CA ASN A 14 -0.769 5.448 -3.352 1.00 0.00 C ATOM 168 C ASN A 14 0.013 6.292 -2.333 1.00 0.00 C ATOM 169 O ASN A 14 0.833 7.119 -2.688 1.00 0.00 O ATOM 170 CB ASN A 14 -0.108 5.502 -4.737 1.00 0.00 C ATOM 171 CG ASN A 14 0.027 4.084 -5.298 1.00 0.00 C ATOM 172 OD1 ASN A 14 0.838 3.308 -4.830 1.00 0.00 O ATOM 173 ND2 ASN A 14 -0.736 3.710 -6.289 1.00 0.00 N ATOM 0 H ASN A 14 -2.904 5.345 -3.351 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.790 4.430 -2.962 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.705 6.116 -5.412 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.874 5.970 -4.664 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.652 2.768 -6.670 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.417 4.360 -6.682 1.00 0.00 H new ATOM 180 N GLU A 15 -0.240 6.081 -1.065 1.00 0.00 N ATOM 181 CA GLU A 15 0.481 6.861 -0.009 1.00 0.00 C ATOM 182 C GLU A 15 1.753 6.130 0.452 1.00 0.00 C ATOM 183 O GLU A 15 2.442 6.583 1.347 1.00 0.00 O ATOM 184 CB GLU A 15 -0.520 6.973 1.146 1.00 0.00 C ATOM 185 CG GLU A 15 -0.866 8.445 1.386 1.00 0.00 C ATOM 186 CD GLU A 15 -0.051 8.985 2.565 1.00 0.00 C ATOM 187 OE1 GLU A 15 1.144 9.174 2.399 1.00 0.00 O ATOM 188 OE2 GLU A 15 -0.635 9.204 3.614 1.00 0.00 O ATOM 0 H GLU A 15 -0.915 5.402 -0.714 1.00 0.00 H new ATOM 0 HA GLU A 15 0.805 7.835 -0.376 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.424 6.410 0.913 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.097 6.536 2.051 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.656 9.028 0.489 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.932 8.549 1.591 1.00 0.00 H new ATOM 195 N CYS A 16 2.075 5.007 -0.149 1.00 0.00 N ATOM 196 CA CYS A 16 3.305 4.256 0.257 1.00 0.00 C ATOM 197 C CYS A 16 4.467 4.601 -0.683 1.00 0.00 C ATOM 198 O CYS A 16 4.297 5.302 -1.663 1.00 0.00 O ATOM 199 CB CYS A 16 2.939 2.769 0.128 1.00 0.00 C ATOM 200 SG CYS A 16 1.270 2.478 0.769 1.00 0.00 S ATOM 0 H CYS A 16 1.538 4.579 -0.903 1.00 0.00 H new ATOM 0 HA CYS A 16 3.621 4.508 1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.994 2.463 -0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.658 2.161 0.677 1.00 0.00 H new ATOM 205 N CYS A 17 5.646 4.100 -0.395 1.00 0.00 N ATOM 206 CA CYS A 17 6.826 4.381 -1.277 1.00 0.00 C ATOM 207 C CYS A 17 6.607 3.743 -2.658 1.00 0.00 C ATOM 208 O CYS A 17 5.656 3.002 -2.847 1.00 0.00 O ATOM 209 CB CYS A 17 8.021 3.729 -0.570 1.00 0.00 C ATOM 210 SG CYS A 17 9.229 4.999 -0.117 1.00 0.00 S ATOM 0 H CYS A 17 5.842 3.509 0.413 1.00 0.00 H new ATOM 0 HA CYS A 17 6.982 5.448 -1.433 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.684 3.200 0.321 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.484 2.990 -1.224 1.00 0.00 H new ATOM 215 N PRO A 18 7.493 4.040 -3.586 1.00 0.00 N ATOM 216 CA PRO A 18 7.377 3.472 -4.956 1.00 0.00 C ATOM 217 C PRO A 18 7.857 2.012 -4.989 1.00 0.00 C ATOM 218 O PRO A 18 8.618 1.609 -5.849 1.00 0.00 O ATOM 219 CB PRO A 18 8.278 4.374 -5.795 1.00 0.00 C ATOM 220 CG PRO A 18 9.278 4.943 -4.834 1.00 0.00 C ATOM 221 CD PRO A 18 8.660 4.924 -3.456 1.00 0.00 C ATOM 0 HA PRO A 18 6.351 3.448 -5.322 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.771 3.810 -6.587 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.703 5.164 -6.277 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.197 4.357 -4.848 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.544 5.961 -5.119 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.362 4.547 -2.712 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.366 5.925 -3.139 1.00 0.00 H new ATOM 229 N ASN A 19 7.391 1.225 -4.061 1.00 0.00 N ATOM 230 CA ASN A 19 7.768 -0.216 -4.005 1.00 0.00 C ATOM 231 C ASN A 19 6.613 -1.026 -3.393 1.00 0.00 C ATOM 232 O ASN A 19 6.798 -2.147 -2.953 1.00 0.00 O ATOM 233 CB ASN A 19 9.004 -0.264 -3.097 1.00 0.00 C ATOM 234 CG ASN A 19 10.225 -0.745 -3.891 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.287 -0.591 -5.096 1.00 0.00 O ATOM 236 ND2 ASN A 19 11.210 -1.326 -3.260 1.00 0.00 N ATOM 0 H ASN A 19 6.752 1.525 -3.324 1.00 0.00 H new ATOM 0 HA ASN A 19 7.973 -0.638 -4.989 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.198 0.725 -2.681 1.00 0.00 H new ATOM 0 HB3 ASN A 19 8.821 -0.933 -2.256 1.00 0.00 H new ATOM 0 HD21 ASN A 19 12.027 -1.649 -3.778 1.00 0.00 H new ATOM 0 HD22 ASN A 19 11.162 -1.457 -2.250 1.00 0.00 H new ATOM 243 N TYR A 20 5.422 -0.459 -3.352 1.00 0.00 N ATOM 244 CA TYR A 20 4.259 -1.187 -2.756 1.00 0.00 C ATOM 245 C TYR A 20 2.970 -0.871 -3.521 1.00 0.00 C ATOM 246 O TYR A 20 2.756 0.243 -3.967 1.00 0.00 O ATOM 247 CB TYR A 20 4.140 -0.663 -1.317 1.00 0.00 C ATOM 248 CG TYR A 20 5.418 -0.916 -0.553 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.674 -2.179 -0.006 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.348 0.119 -0.389 1.00 0.00 C ATOM 251 CE1 TYR A 20 6.858 -2.407 0.703 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.531 -0.109 0.321 1.00 0.00 C ATOM 253 CZ TYR A 20 7.787 -1.372 0.866 1.00 0.00 C ATOM 254 OH TYR A 20 8.954 -1.597 1.566 1.00 0.00 O ATOM 0 H TYR A 20 5.212 0.474 -3.706 1.00 0.00 H new ATOM 0 HA TYR A 20 4.407 -2.266 -2.797 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.923 0.405 -1.330 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.306 -1.152 -0.814 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.957 -2.977 -0.131 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.151 1.093 -0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 20 7.056 -3.381 1.125 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.247 0.690 0.449 1.00 0.00 H new ATOM 0 HH TYR A 20 9.488 -0.775 1.585 1.00 0.00 H new ATOM 264 N ALA A 21 2.103 -1.840 -3.646 1.00 0.00 N ATOM 265 CA ALA A 21 0.805 -1.617 -4.347 1.00 0.00 C ATOM 266 C ALA A 21 -0.301 -1.433 -3.303 1.00 0.00 C ATOM 267 O ALA A 21 -0.630 -2.348 -2.571 1.00 0.00 O ATOM 268 CB ALA A 21 0.567 -2.885 -5.173 1.00 0.00 C ATOM 0 H ALA A 21 2.240 -2.786 -3.289 1.00 0.00 H new ATOM 0 HA ALA A 21 0.813 -0.730 -4.980 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.373 -2.793 -5.718 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.385 -3.017 -5.881 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.519 -3.748 -4.509 1.00 0.00 H new ATOM 274 N CYS A 22 -0.862 -0.252 -3.216 1.00 0.00 N ATOM 275 CA CYS A 22 -1.938 0.005 -2.206 1.00 0.00 C ATOM 276 C CYS A 22 -3.107 -0.971 -2.398 1.00 0.00 C ATOM 277 O CYS A 22 -3.630 -1.122 -3.486 1.00 0.00 O ATOM 278 CB CYS A 22 -2.390 1.443 -2.458 1.00 0.00 C ATOM 279 SG CYS A 22 -3.247 2.068 -0.994 1.00 0.00 S ATOM 0 H CYS A 22 -0.621 0.548 -3.802 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.579 -0.136 -1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.529 2.072 -2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.051 1.482 -3.324 1.00 0.00 H new ATOM 284 N SER A 23 -3.516 -1.635 -1.343 1.00 0.00 N ATOM 285 CA SER A 23 -4.646 -2.607 -1.452 1.00 0.00 C ATOM 286 C SER A 23 -5.981 -1.930 -1.113 1.00 0.00 C ATOM 287 O SER A 23 -6.032 -0.983 -0.350 1.00 0.00 O ATOM 288 CB SER A 23 -4.327 -3.700 -0.430 1.00 0.00 C ATOM 289 OG SER A 23 -5.274 -4.754 -0.557 1.00 0.00 O ATOM 0 H SER A 23 -3.114 -1.544 -0.410 1.00 0.00 H new ATOM 0 HA SER A 23 -4.746 -3.003 -2.463 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.318 -4.081 -0.591 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.356 -3.290 0.579 1.00 0.00 H new ATOM 0 HG SER A 23 -4.808 -5.587 -0.781 1.00 0.00 H new ATOM 295 N SER A 24 -7.062 -2.417 -1.672 1.00 0.00 N ATOM 296 CA SER A 24 -8.402 -1.816 -1.384 1.00 0.00 C ATOM 297 C SER A 24 -9.077 -2.568 -0.232 1.00 0.00 C ATOM 298 O SER A 24 -9.579 -1.970 0.702 1.00 0.00 O ATOM 299 CB SER A 24 -9.205 -1.980 -2.676 1.00 0.00 C ATOM 300 OG SER A 24 -8.737 -1.048 -3.642 1.00 0.00 O ATOM 0 H SER A 24 -7.074 -3.207 -2.317 1.00 0.00 H new ATOM 0 HA SER A 24 -8.329 -0.770 -1.086 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.102 -2.997 -3.055 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.265 -1.818 -2.482 1.00 0.00 H new ATOM 0 HG SER A 24 -9.248 -1.152 -4.471 1.00 0.00 H new ATOM 306 N LYS A 25 -9.084 -3.877 -0.293 1.00 0.00 N ATOM 307 CA LYS A 25 -9.717 -4.688 0.797 1.00 0.00 C ATOM 308 C LYS A 25 -8.909 -4.551 2.092 1.00 0.00 C ATOM 309 O LYS A 25 -9.463 -4.432 3.169 1.00 0.00 O ATOM 310 CB LYS A 25 -9.689 -6.136 0.299 1.00 0.00 C ATOM 311 CG LYS A 25 -10.977 -6.439 -0.471 1.00 0.00 C ATOM 312 CD LYS A 25 -11.119 -7.953 -0.657 1.00 0.00 C ATOM 313 CE LYS A 25 -10.739 -8.335 -2.092 1.00 0.00 C ATOM 314 NZ LYS A 25 -12.031 -8.418 -2.832 1.00 0.00 N ATOM 0 H LYS A 25 -8.677 -4.422 -1.053 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.733 -4.357 1.015 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.823 -6.293 -0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.588 -6.819 1.142 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.838 -6.046 0.071 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.958 -5.943 -1.442 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.478 -8.478 0.051 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.144 -8.260 -0.448 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.079 -7.590 -2.536 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.209 -9.287 -2.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.848 -8.676 -3.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.637 -9.140 -2.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.511 -7.496 -2.797 1.00 0.00 H new ATOM 328 N HIS A 26 -7.605 -4.558 1.989 1.00 0.00 N ATOM 329 CA HIS A 26 -6.743 -4.420 3.206 1.00 0.00 C ATOM 330 C HIS A 26 -6.551 -2.937 3.553 1.00 0.00 C ATOM 331 O HIS A 26 -6.372 -2.581 4.703 1.00 0.00 O ATOM 332 CB HIS A 26 -5.407 -5.064 2.828 1.00 0.00 C ATOM 333 CG HIS A 26 -5.591 -6.546 2.638 1.00 0.00 C ATOM 334 ND1 HIS A 26 -6.152 -7.354 3.615 1.00 0.00 N ATOM 335 CD2 HIS A 26 -5.294 -7.379 1.588 1.00 0.00 C ATOM 336 CE1 HIS A 26 -6.174 -8.611 3.137 1.00 0.00 C ATOM 337 NE2 HIS A 26 -5.662 -8.682 1.905 1.00 0.00 N ATOM 0 H HIS A 26 -7.096 -4.654 1.110 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.186 -4.896 4.081 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.023 -4.616 1.912 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.669 -4.877 3.608 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.843 -7.069 0.657 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.559 -9.460 3.683 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.562 -9.513 1.322 1.00 0.00 H new ATOM 345 N LYS A 27 -6.598 -2.075 2.561 1.00 0.00 N ATOM 346 CA LYS A 27 -6.433 -0.602 2.792 1.00 0.00 C ATOM 347 C LYS A 27 -5.033 -0.254 3.328 1.00 0.00 C ATOM 348 O LYS A 27 -4.865 0.727 4.029 1.00 0.00 O ATOM 349 CB LYS A 27 -7.519 -0.221 3.810 1.00 0.00 C ATOM 350 CG LYS A 27 -7.929 1.240 3.603 1.00 0.00 C ATOM 351 CD LYS A 27 -7.586 2.056 4.853 1.00 0.00 C ATOM 352 CE LYS A 27 -7.191 3.481 4.446 1.00 0.00 C ATOM 353 NZ LYS A 27 -8.216 4.364 5.072 1.00 0.00 N ATOM 0 H LYS A 27 -6.746 -2.335 1.586 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.534 -0.049 1.858 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.385 -0.872 3.693 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.147 -0.364 4.824 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.414 1.653 2.735 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.998 1.302 3.399 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.442 2.084 5.527 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.768 1.582 5.396 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.190 3.728 4.799 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.184 3.593 3.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.010 5.356 4.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.158 4.111 4.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.195 4.242 6.105 1.00 0.00 H new ATOM 367 N TRP A 28 -4.022 -1.022 2.990 1.00 0.00 N ATOM 368 CA TRP A 28 -2.645 -0.684 3.473 1.00 0.00 C ATOM 369 C TRP A 28 -1.600 -0.960 2.381 1.00 0.00 C ATOM 370 O TRP A 28 -1.915 -1.460 1.316 1.00 0.00 O ATOM 371 CB TRP A 28 -2.406 -1.525 4.746 1.00 0.00 C ATOM 372 CG TRP A 28 -2.298 -2.996 4.457 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.454 -3.573 3.567 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.027 -4.088 5.087 1.00 0.00 C ATOM 375 NE1 TRP A 28 -1.630 -4.943 3.608 1.00 0.00 N ATOM 376 CE2 TRP A 28 -2.589 -5.310 4.527 1.00 0.00 C ATOM 377 CE3 TRP A 28 -4.023 -4.134 6.079 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.117 -6.535 4.937 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -4.557 -5.364 6.495 1.00 0.00 C ATOM 380 CH2 TRP A 28 -4.105 -6.561 5.924 1.00 0.00 C ATOM 0 H TRP A 28 -4.090 -1.857 2.408 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.551 0.377 3.706 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.492 -1.187 5.234 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.223 -1.356 5.447 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.758 -3.048 2.930 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.112 -5.603 3.028 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.380 -3.217 6.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.765 -7.455 4.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.320 -5.388 7.259 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.521 -7.504 6.247 1.00 0.00 H new ATOM 391 N CYS A 29 -0.360 -0.614 2.635 1.00 0.00 N ATOM 392 CA CYS A 29 0.715 -0.826 1.614 1.00 0.00 C ATOM 393 C CYS A 29 1.003 -2.321 1.426 1.00 0.00 C ATOM 394 O CYS A 29 1.430 -2.997 2.342 1.00 0.00 O ATOM 395 CB CYS A 29 1.953 -0.117 2.175 1.00 0.00 C ATOM 396 SG CYS A 29 1.561 1.607 2.567 1.00 0.00 S ATOM 0 H CYS A 29 -0.045 -0.192 3.509 1.00 0.00 H new ATOM 0 HA CYS A 29 0.423 -0.436 0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.301 -0.631 3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.765 -0.157 1.449 1.00 0.00 H new ATOM 401 N LYS A 30 0.778 -2.835 0.242 1.00 0.00 N ATOM 402 CA LYS A 30 1.045 -4.283 -0.019 1.00 0.00 C ATOM 403 C LYS A 30 2.203 -4.429 -1.009 1.00 0.00 C ATOM 404 O LYS A 30 2.154 -3.910 -2.104 1.00 0.00 O ATOM 405 CB LYS A 30 -0.252 -4.829 -0.621 1.00 0.00 C ATOM 406 CG LYS A 30 -1.093 -5.469 0.484 1.00 0.00 C ATOM 407 CD LYS A 30 -1.769 -6.735 -0.046 1.00 0.00 C ATOM 408 CE LYS A 30 -2.105 -7.664 1.124 1.00 0.00 C ATOM 409 NZ LYS A 30 -0.846 -8.412 1.410 1.00 0.00 N ATOM 0 H LYS A 30 0.420 -2.312 -0.557 1.00 0.00 H new ATOM 0 HA LYS A 30 1.326 -4.822 0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.811 -4.025 -1.099 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.026 -5.564 -1.394 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.462 -5.713 1.338 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.846 -4.764 0.835 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.677 -6.475 -0.590 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.111 -7.244 -0.750 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.431 -7.096 1.995 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.916 -8.344 0.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.041 -9.434 1.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.139 -8.193 0.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.480 -8.131 2.342 1.00 0.00 H new ATOM 423 N VAL A 31 3.246 -5.124 -0.626 1.00 0.00 N ATOM 424 CA VAL A 31 4.425 -5.301 -1.538 1.00 0.00 C ATOM 425 C VAL A 31 3.982 -5.806 -2.918 1.00 0.00 C ATOM 426 O VAL A 31 3.225 -6.753 -3.034 1.00 0.00 O ATOM 427 CB VAL A 31 5.334 -6.335 -0.851 1.00 0.00 C ATOM 428 CG1 VAL A 31 5.905 -5.747 0.442 1.00 0.00 C ATOM 429 CG2 VAL A 31 4.543 -7.610 -0.527 1.00 0.00 C ATOM 0 H VAL A 31 3.334 -5.579 0.283 1.00 0.00 H new ATOM 0 HA VAL A 31 4.942 -4.356 -1.704 1.00 0.00 H new ATOM 0 HB VAL A 31 6.150 -6.586 -1.529 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.548 -6.484 0.924 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.486 -4.855 0.210 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.088 -5.484 1.114 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.200 -8.332 -0.041 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.716 -7.366 0.140 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.151 -8.039 -1.449 1.00 0.00 H new ATOM 439 N TYR A 32 4.458 -5.178 -3.966 1.00 0.00 N ATOM 440 CA TYR A 32 4.079 -5.614 -5.347 1.00 0.00 C ATOM 441 C TYR A 32 4.706 -6.977 -5.659 1.00 0.00 C ATOM 442 O TYR A 32 4.078 -7.838 -6.244 1.00 0.00 O ATOM 443 CB TYR A 32 4.635 -4.537 -6.287 1.00 0.00 C ATOM 444 CG TYR A 32 3.544 -4.047 -7.211 1.00 0.00 C ATOM 445 CD1 TYR A 32 2.780 -4.963 -7.949 1.00 0.00 C ATOM 446 CD2 TYR A 32 3.297 -2.674 -7.331 1.00 0.00 C ATOM 447 CE1 TYR A 32 1.774 -4.504 -8.805 1.00 0.00 C ATOM 448 CE2 TYR A 32 2.289 -2.216 -8.188 1.00 0.00 C ATOM 449 CZ TYR A 32 1.527 -3.132 -8.925 1.00 0.00 C ATOM 450 OH TYR A 32 0.534 -2.679 -9.772 1.00 0.00 O ATOM 0 H TYR A 32 5.093 -4.381 -3.925 1.00 0.00 H new ATOM 0 HA TYR A 32 3.000 -5.723 -5.459 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.032 -3.705 -5.706 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.462 -4.942 -6.870 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.969 -6.022 -7.856 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.884 -1.968 -6.762 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.187 -5.209 -9.374 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.099 -1.157 -8.281 1.00 0.00 H new ATOM 0 HH TYR A 32 0.494 -1.700 -9.735 1.00 0.00 H new ATOM 460 N LEU A 33 5.938 -7.175 -5.263 1.00 0.00 N ATOM 461 CA LEU A 33 6.615 -8.482 -5.524 1.00 0.00 C ATOM 462 C LEU A 33 6.163 -9.530 -4.495 1.00 0.00 C ATOM 463 O LEU A 33 6.101 -9.197 -3.320 1.00 0.00 O ATOM 464 CB LEU A 33 8.115 -8.198 -5.378 1.00 0.00 C ATOM 465 CG LEU A 33 8.870 -8.796 -6.570 1.00 0.00 C ATOM 466 CD1 LEU A 33 9.164 -7.700 -7.599 1.00 0.00 C ATOM 467 CD2 LEU A 33 10.188 -9.405 -6.081 1.00 0.00 C ATOM 468 OXT LEU A 33 5.884 -10.645 -4.902 1.00 0.00 O ATOM 0 H LEU A 33 6.506 -6.486 -4.769 1.00 0.00 H new ATOM 0 HA LEU A 33 6.372 -8.878 -6.510 1.00 0.00 H new ATOM 0 HB2 LEU A 33 8.289 -7.123 -5.327 1.00 0.00 H new ATOM 0 HB3 LEU A 33 8.487 -8.626 -4.447 1.00 0.00 H new ATOM 0 HG LEU A 33 8.259 -9.570 -7.035 1.00 0.00 H new ATOM 0 HD11 LEU A 33 9.701 -8.130 -8.445 1.00 0.00 H new ATOM 0 HD12 LEU A 33 8.226 -7.266 -7.947 1.00 0.00 H new ATOM 0 HD13 LEU A 33 9.774 -6.923 -7.139 1.00 0.00 H new ATOM 0 HD21 LEU A 33 10.728 -9.831 -6.927 1.00 0.00 H new ATOM 0 HD22 LEU A 33 10.797 -8.630 -5.616 1.00 0.00 H new ATOM 0 HD23 LEU A 33 9.979 -10.188 -5.352 1.00 0.00 H new TER 480 LEU A 33