USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 293 hydrogens (2 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 TYR N :NH3+ -128:sc= 0.936 (180deg=0.0201) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 30:sc= -0.0611 USER MOD Single : A 13 SER OG : rot 180:sc= 0.391 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.546 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -0.238 K(o=-0.24,f=-0.99) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0143 X(o=-0.014,f=0) USER MOD Single : A 32 THR OG1 : rot 11:sc= 0.00532 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.200 -12.124 -2.153 1.00 0.00 N ATOM 2 CA TYR A 1 6.699 -10.986 -1.352 1.00 0.00 C ATOM 3 C TYR A 1 5.775 -10.131 -2.221 1.00 0.00 C ATOM 4 O TYR A 1 5.907 -10.188 -3.441 1.00 0.00 O ATOM 5 CB TYR A 1 7.871 -10.171 -0.779 1.00 0.00 C ATOM 6 CG TYR A 1 8.969 -9.875 -1.784 1.00 0.00 C ATOM 7 CD1 TYR A 1 8.858 -8.767 -2.644 1.00 0.00 C ATOM 8 CD2 TYR A 1 10.086 -10.729 -1.881 1.00 0.00 C ATOM 9 CE1 TYR A 1 9.866 -8.494 -3.586 1.00 0.00 C ATOM 10 CE2 TYR A 1 11.088 -10.470 -2.834 1.00 0.00 C ATOM 11 CZ TYR A 1 10.992 -9.342 -3.677 1.00 0.00 C ATOM 12 OH TYR A 1 12.008 -9.052 -4.536 1.00 0.00 O ATOM 0 H1 TYR A 1 7.028 -13.012 -1.640 1.00 0.00 H new ATOM 0 H2 TYR A 1 6.704 -12.150 -3.067 1.00 0.00 H new ATOM 0 H3 TYR A 1 8.221 -12.011 -2.316 1.00 0.00 H new ATOM 0 HA TYR A 1 6.126 -11.355 -0.501 1.00 0.00 H new ATOM 0 HB2 TYR A 1 7.487 -9.229 -0.388 1.00 0.00 H new ATOM 0 HB3 TYR A 1 8.300 -10.714 0.063 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.994 -8.122 -2.580 1.00 0.00 H new ATOM 0 HD2 TYR A 1 10.173 -11.582 -1.224 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.779 -7.638 -4.238 1.00 0.00 H new ATOM 0 HE2 TYR A 1 11.933 -11.136 -2.921 1.00 0.00 H new ATOM 0 HH TYR A 1 12.701 -9.741 -4.467 1.00 0.00 H new ATOM 24 N PRO A 2 4.811 -9.396 -1.638 1.00 0.00 N ATOM 25 CA PRO A 2 3.976 -8.461 -2.387 1.00 0.00 C ATOM 26 C PRO A 2 4.749 -7.195 -2.794 1.00 0.00 C ATOM 27 O PRO A 2 5.884 -6.972 -2.373 1.00 0.00 O ATOM 28 CB PRO A 2 2.788 -8.153 -1.471 1.00 0.00 C ATOM 29 CG PRO A 2 3.272 -8.476 -0.057 1.00 0.00 C ATOM 30 CD PRO A 2 4.515 -9.347 -0.216 1.00 0.00 C ATOM 0 HA PRO A 2 3.643 -8.890 -3.332 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.488 -7.109 -1.555 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.920 -8.756 -1.737 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.505 -7.563 0.492 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.500 -9.000 0.508 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.354 -8.929 0.340 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.339 -10.348 0.177 1.00 0.00 H new ATOM 38 N ALA A 3 4.118 -6.353 -3.617 1.00 0.00 N ATOM 39 CA ALA A 3 4.665 -5.054 -3.992 1.00 0.00 C ATOM 40 C ALA A 3 4.546 -4.055 -2.832 1.00 0.00 C ATOM 41 O ALA A 3 3.604 -4.112 -2.040 1.00 0.00 O ATOM 42 CB ALA A 3 3.942 -4.550 -5.248 1.00 0.00 C ATOM 0 H ALA A 3 3.213 -6.557 -4.040 1.00 0.00 H new ATOM 0 HA ALA A 3 5.727 -5.156 -4.215 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.345 -3.579 -5.535 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.090 -5.259 -6.062 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.876 -4.453 -5.040 1.00 0.00 H new ATOM 48 N LYS A 4 5.489 -3.106 -2.775 1.00 0.00 N ATOM 49 CA LYS A 4 5.504 -2.028 -1.785 1.00 0.00 C ATOM 50 C LYS A 4 5.928 -0.709 -2.452 1.00 0.00 C ATOM 51 O LYS A 4 7.122 -0.407 -2.490 1.00 0.00 O ATOM 52 CB LYS A 4 6.362 -2.450 -0.576 1.00 0.00 C ATOM 53 CG LYS A 4 5.988 -1.653 0.686 1.00 0.00 C ATOM 54 CD LYS A 4 6.917 -0.464 0.978 1.00 0.00 C ATOM 55 CE LYS A 4 7.899 -0.831 2.099 1.00 0.00 C ATOM 56 NZ LYS A 4 8.803 0.297 2.431 1.00 0.00 N ATOM 0 H LYS A 4 6.273 -3.067 -3.426 1.00 0.00 H new ATOM 0 HA LYS A 4 4.505 -1.843 -1.389 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.228 -3.515 -0.388 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.416 -2.297 -0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.967 -1.285 0.581 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.997 -2.326 1.543 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.466 -0.190 0.077 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.328 0.406 1.269 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.342 -1.124 2.989 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.491 -1.694 1.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.451 0.010 3.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.353 0.560 1.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.239 1.113 2.745 1.00 0.00 H new ATOM 70 N PRO A 5 4.979 0.038 -3.051 1.00 0.00 N ATOM 71 CA PRO A 5 5.276 1.314 -3.692 1.00 0.00 C ATOM 72 C PRO A 5 5.633 2.380 -2.649 1.00 0.00 C ATOM 73 O PRO A 5 5.168 2.335 -1.508 1.00 0.00 O ATOM 74 CB PRO A 5 4.031 1.673 -4.510 1.00 0.00 C ATOM 75 CG PRO A 5 2.891 0.831 -3.937 1.00 0.00 C ATOM 76 CD PRO A 5 3.550 -0.247 -3.077 1.00 0.00 C ATOM 0 HA PRO A 5 6.148 1.253 -4.344 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.807 2.737 -4.432 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.183 1.456 -5.567 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.215 1.445 -3.342 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.298 0.384 -4.735 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.138 -0.240 -2.068 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.363 -1.238 -3.491 1.00 0.00 H new ATOM 84 N GLU A 6 6.465 3.348 -3.047 1.00 0.00 N ATOM 85 CA GLU A 6 6.814 4.490 -2.204 1.00 0.00 C ATOM 86 C GLU A 6 5.714 5.558 -2.290 1.00 0.00 C ATOM 87 O GLU A 6 5.137 5.809 -3.348 1.00 0.00 O ATOM 88 CB GLU A 6 8.213 5.026 -2.577 1.00 0.00 C ATOM 89 CG GLU A 6 8.648 6.183 -1.660 1.00 0.00 C ATOM 90 CD GLU A 6 10.169 6.426 -1.644 1.00 0.00 C ATOM 91 OE1 GLU A 6 10.704 6.992 -2.627 1.00 0.00 O ATOM 92 OE2 GLU A 6 10.784 6.069 -0.613 1.00 0.00 O ATOM 0 H GLU A 6 6.914 3.359 -3.963 1.00 0.00 H new ATOM 0 HA GLU A 6 6.872 4.178 -1.161 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.941 4.217 -2.511 1.00 0.00 H new ATOM 0 HB3 GLU A 6 8.207 5.366 -3.613 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.147 7.096 -1.981 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.312 5.975 -0.644 1.00 0.00 H new ATOM 99 N TYR A 7 5.400 6.163 -1.144 1.00 0.00 N ATOM 100 CA TYR A 7 4.429 7.243 -1.031 1.00 0.00 C ATOM 101 C TYR A 7 4.895 8.509 -1.783 1.00 0.00 C ATOM 102 O TYR A 7 6.079 8.838 -1.712 1.00 0.00 O ATOM 103 CB TYR A 7 4.244 7.528 0.464 1.00 0.00 C ATOM 104 CG TYR A 7 2.998 8.308 0.801 1.00 0.00 C ATOM 105 CD1 TYR A 7 1.741 7.727 0.569 1.00 0.00 C ATOM 106 CD2 TYR A 7 3.090 9.589 1.368 1.00 0.00 C ATOM 107 CE1 TYR A 7 0.563 8.403 0.930 1.00 0.00 C ATOM 108 CE2 TYR A 7 1.921 10.283 1.719 1.00 0.00 C ATOM 109 CZ TYR A 7 0.665 9.671 1.545 1.00 0.00 C ATOM 110 OH TYR A 7 -0.427 10.282 2.058 1.00 0.00 O ATOM 0 H TYR A 7 5.824 5.908 -0.252 1.00 0.00 H new ATOM 0 HA TYR A 7 3.485 6.949 -1.489 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.221 6.580 1.002 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.112 8.079 0.826 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.679 6.752 0.109 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.057 10.039 1.534 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.404 7.961 0.741 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.985 11.283 2.121 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.067 9.606 2.364 1.00 0.00 H new ATOM 120 N PRO A 8 3.992 9.267 -2.444 1.00 0.00 N ATOM 121 CA PRO A 8 4.357 10.505 -3.125 1.00 0.00 C ATOM 122 C PRO A 8 4.703 11.632 -2.141 1.00 0.00 C ATOM 123 O PRO A 8 5.383 12.581 -2.524 1.00 0.00 O ATOM 124 CB PRO A 8 3.162 10.865 -4.015 1.00 0.00 C ATOM 125 CG PRO A 8 1.964 10.129 -3.415 1.00 0.00 C ATOM 126 CD PRO A 8 2.564 9.028 -2.543 1.00 0.00 C ATOM 0 HA PRO A 8 5.262 10.370 -3.718 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.994 11.942 -4.028 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.335 10.557 -5.046 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.343 10.803 -2.825 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.328 9.710 -4.195 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.107 9.033 -1.554 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.370 8.048 -2.979 1.00 0.00 H new ATOM 134 N GLY A 9 4.267 11.524 -0.879 1.00 0.00 N ATOM 135 CA GLY A 9 4.474 12.550 0.139 1.00 0.00 C ATOM 136 C GLY A 9 3.638 13.801 -0.131 1.00 0.00 C ATOM 137 O GLY A 9 2.653 13.768 -0.873 1.00 0.00 O ATOM 0 H GLY A 9 3.755 10.711 -0.537 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.217 12.146 1.118 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.530 12.820 0.173 1.00 0.00 H new ATOM 141 N GLU A 10 4.037 14.918 0.478 1.00 0.00 N ATOM 142 CA GLU A 10 3.458 16.246 0.246 1.00 0.00 C ATOM 143 C GLU A 10 3.865 16.842 -1.129 1.00 0.00 C ATOM 144 O GLU A 10 4.357 17.968 -1.226 1.00 0.00 O ATOM 145 CB GLU A 10 3.798 17.156 1.446 1.00 0.00 C ATOM 146 CG GLU A 10 2.900 16.887 2.670 1.00 0.00 C ATOM 147 CD GLU A 10 3.662 16.281 3.853 1.00 0.00 C ATOM 148 OE1 GLU A 10 4.274 17.069 4.611 1.00 0.00 O ATOM 149 OE2 GLU A 10 3.603 15.041 4.005 1.00 0.00 O ATOM 0 H GLU A 10 4.791 14.927 1.165 1.00 0.00 H new ATOM 0 HA GLU A 10 2.373 16.162 0.184 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.841 17.007 1.726 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.694 18.199 1.147 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.436 17.822 2.985 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.094 16.212 2.381 1.00 0.00 H new ATOM 156 N ASP A 11 3.626 16.076 -2.204 1.00 0.00 N ATOM 157 CA ASP A 11 3.768 16.475 -3.614 1.00 0.00 C ATOM 158 C ASP A 11 2.411 16.868 -4.210 1.00 0.00 C ATOM 159 O ASP A 11 2.282 17.932 -4.813 1.00 0.00 O ATOM 160 CB ASP A 11 4.401 15.314 -4.411 1.00 0.00 C ATOM 161 CG ASP A 11 4.461 15.520 -5.941 1.00 0.00 C ATOM 162 OD1 ASP A 11 3.419 15.339 -6.621 1.00 0.00 O ATOM 163 OD2 ASP A 11 5.573 15.798 -6.439 1.00 0.00 O ATOM 0 H ASP A 11 3.312 15.110 -2.109 1.00 0.00 H new ATOM 0 HA ASP A 11 4.418 17.348 -3.674 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.414 15.152 -4.043 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.838 14.404 -4.205 1.00 0.00 H new ATOM 168 N ALA A 12 1.397 16.014 -4.026 1.00 0.00 N ATOM 169 CA ALA A 12 0.056 16.219 -4.560 1.00 0.00 C ATOM 170 C ALA A 12 -0.891 16.824 -3.508 1.00 0.00 C ATOM 171 O ALA A 12 -0.562 16.920 -2.325 1.00 0.00 O ATOM 172 CB ALA A 12 -0.446 14.883 -5.122 1.00 0.00 C ATOM 0 H ALA A 12 1.492 15.150 -3.493 1.00 0.00 H new ATOM 0 HA ALA A 12 0.083 16.950 -5.368 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.449 15.013 -5.528 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.224 14.546 -5.913 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.470 14.139 -4.326 1.00 0.00 H new ATOM 178 N SER A 13 -2.087 17.239 -3.951 1.00 0.00 N ATOM 179 CA SER A 13 -3.115 17.818 -3.075 1.00 0.00 C ATOM 180 C SER A 13 -3.584 16.819 -2.004 1.00 0.00 C ATOM 181 O SER A 13 -3.458 15.609 -2.212 1.00 0.00 O ATOM 182 CB SER A 13 -4.296 18.349 -3.912 1.00 0.00 C ATOM 183 OG SER A 13 -5.504 17.624 -3.722 1.00 0.00 O ATOM 0 H SER A 13 -2.369 17.182 -4.930 1.00 0.00 H new ATOM 0 HA SER A 13 -2.669 18.658 -2.543 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.467 19.395 -3.659 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.025 18.316 -4.967 1.00 0.00 H new ATOM 0 HG SER A 13 -6.210 18.013 -4.279 1.00 0.00 H new ATOM 189 N PRO A 14 -4.210 17.293 -0.903 1.00 0.00 N ATOM 190 CA PRO A 14 -4.704 16.406 0.138 1.00 0.00 C ATOM 191 C PRO A 14 -5.805 15.485 -0.393 1.00 0.00 C ATOM 192 O PRO A 14 -5.857 14.329 0.005 1.00 0.00 O ATOM 193 CB PRO A 14 -5.187 17.309 1.278 1.00 0.00 C ATOM 194 CG PRO A 14 -5.424 18.679 0.641 1.00 0.00 C ATOM 195 CD PRO A 14 -4.641 18.666 -0.671 1.00 0.00 C ATOM 0 HA PRO A 14 -3.923 15.735 0.496 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.102 16.921 1.726 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.444 17.369 2.073 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.486 18.849 0.462 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.079 19.480 1.295 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.263 19.018 -1.494 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.782 19.334 -0.613 1.00 0.00 H new ATOM 203 N GLU A 15 -6.639 15.959 -1.325 1.00 0.00 N ATOM 204 CA GLU A 15 -7.718 15.175 -1.922 1.00 0.00 C ATOM 205 C GLU A 15 -7.195 14.201 -2.988 1.00 0.00 C ATOM 206 O GLU A 15 -7.534 13.016 -2.967 1.00 0.00 O ATOM 207 CB GLU A 15 -8.774 16.108 -2.542 1.00 0.00 C ATOM 208 CG GLU A 15 -10.196 15.571 -2.323 1.00 0.00 C ATOM 209 CD GLU A 15 -10.845 16.216 -1.091 1.00 0.00 C ATOM 210 OE1 GLU A 15 -10.232 16.137 -0.001 1.00 0.00 O ATOM 211 OE2 GLU A 15 -11.923 16.831 -1.274 1.00 0.00 O ATOM 0 H GLU A 15 -6.580 16.910 -1.688 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.173 14.587 -1.125 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.687 17.101 -2.102 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.585 16.215 -3.610 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.804 15.771 -3.205 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.164 14.489 -2.197 1.00 0.00 H new ATOM 218 N GLU A 16 -6.357 14.692 -3.916 1.00 0.00 N ATOM 219 CA GLU A 16 -5.819 13.860 -4.995 1.00 0.00 C ATOM 220 C GLU A 16 -4.951 12.728 -4.431 1.00 0.00 C ATOM 221 O GLU A 16 -5.123 11.560 -4.784 1.00 0.00 O ATOM 222 CB GLU A 16 -5.030 14.709 -6.013 1.00 0.00 C ATOM 223 CG GLU A 16 -5.549 14.534 -7.449 1.00 0.00 C ATOM 224 CD GLU A 16 -5.574 13.067 -7.935 1.00 0.00 C ATOM 225 OE1 GLU A 16 -6.561 12.340 -7.637 1.00 0.00 O ATOM 226 OE2 GLU A 16 -4.607 12.688 -8.627 1.00 0.00 O ATOM 0 H GLU A 16 -6.040 15.661 -3.937 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.660 13.409 -5.521 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -5.094 15.760 -5.732 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.977 14.432 -5.974 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.557 14.944 -7.512 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.924 15.119 -8.124 1.00 0.00 H new ATOM 233 N LEU A 17 -4.058 13.056 -3.486 1.00 0.00 N ATOM 234 CA LEU A 17 -3.278 12.041 -2.790 1.00 0.00 C ATOM 235 C LEU A 17 -4.178 11.129 -1.932 1.00 0.00 C ATOM 236 O LEU A 17 -3.914 9.931 -1.845 1.00 0.00 O ATOM 237 CB LEU A 17 -2.122 12.710 -2.016 1.00 0.00 C ATOM 238 CG LEU A 17 -2.409 13.092 -0.548 1.00 0.00 C ATOM 239 CD1 LEU A 17 -2.345 11.865 0.373 1.00 0.00 C ATOM 240 CD2 LEU A 17 -1.399 14.118 -0.024 1.00 0.00 C ATOM 0 H LEU A 17 -3.864 14.013 -3.192 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.816 11.369 -3.514 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.265 12.037 -2.032 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.829 13.612 -2.553 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.412 13.518 -0.538 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.552 12.169 1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.087 11.132 0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.351 11.421 0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.633 14.363 1.012 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.394 13.700 -0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.451 15.022 -0.631 1.00 0.00 H new ATOM 252 N SER A 18 -5.238 11.670 -1.300 1.00 0.00 N ATOM 253 CA SER A 18 -6.182 10.896 -0.475 1.00 0.00 C ATOM 254 C SER A 18 -6.833 9.775 -1.286 1.00 0.00 C ATOM 255 O SER A 18 -6.972 8.656 -0.792 1.00 0.00 O ATOM 256 CB SER A 18 -7.251 11.807 0.146 1.00 0.00 C ATOM 257 OG SER A 18 -8.391 11.087 0.574 1.00 0.00 O ATOM 0 H SER A 18 -5.463 12.664 -1.349 1.00 0.00 H new ATOM 0 HA SER A 18 -5.613 10.440 0.336 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.822 12.340 0.994 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.552 12.559 -0.584 1.00 0.00 H new ATOM 0 HG SER A 18 -9.042 11.707 0.963 1.00 0.00 H new ATOM 263 N ARG A 19 -7.173 10.049 -2.552 1.00 0.00 N ATOM 264 CA ARG A 19 -7.617 9.023 -3.500 1.00 0.00 C ATOM 265 C ARG A 19 -6.546 7.958 -3.722 1.00 0.00 C ATOM 266 O ARG A 19 -6.821 6.779 -3.508 1.00 0.00 O ATOM 267 CB ARG A 19 -8.026 9.677 -4.823 1.00 0.00 C ATOM 268 CG ARG A 19 -9.469 10.190 -4.762 1.00 0.00 C ATOM 269 CD ARG A 19 -9.757 11.200 -5.882 1.00 0.00 C ATOM 270 NE ARG A 19 -10.173 10.542 -7.133 1.00 0.00 N ATOM 271 CZ ARG A 19 -9.400 10.006 -8.070 1.00 0.00 C ATOM 272 NH1 ARG A 19 -8.088 10.118 -8.087 1.00 0.00 N ATOM 273 NH2 ARG A 19 -9.967 9.330 -9.047 1.00 0.00 N ATOM 0 H ARG A 19 -7.147 10.989 -2.947 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.484 8.518 -3.074 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.352 10.504 -5.047 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.927 8.956 -5.635 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.158 9.350 -4.843 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.649 10.658 -3.794 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.539 11.886 -5.557 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.865 11.798 -6.068 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.178 10.492 -7.300 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.611 10.640 -7.352 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.549 9.683 -8.835 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.981 9.226 -9.074 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.392 8.910 -9.777 1.00 0.00 H new ATOM 287 N TYR A 20 -5.327 8.362 -4.098 1.00 0.00 N ATOM 288 CA TYR A 20 -4.193 7.444 -4.275 1.00 0.00 C ATOM 289 C TYR A 20 -3.960 6.543 -3.049 1.00 0.00 C ATOM 290 O TYR A 20 -3.689 5.351 -3.200 1.00 0.00 O ATOM 291 CB TYR A 20 -2.929 8.249 -4.609 1.00 0.00 C ATOM 292 CG TYR A 20 -1.649 7.487 -4.325 1.00 0.00 C ATOM 293 CD1 TYR A 20 -1.177 6.540 -5.252 1.00 0.00 C ATOM 294 CD2 TYR A 20 -1.003 7.646 -3.083 1.00 0.00 C ATOM 295 CE1 TYR A 20 -0.038 5.774 -4.953 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.119 6.859 -2.770 1.00 0.00 C ATOM 297 CZ TYR A 20 0.617 5.934 -3.715 1.00 0.00 C ATOM 298 OH TYR A 20 1.723 5.190 -3.454 1.00 0.00 O ATOM 0 H TYR A 20 -5.097 9.337 -4.289 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.433 6.777 -5.103 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.952 8.530 -5.662 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.931 9.174 -4.032 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.690 6.402 -6.192 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.369 8.372 -2.372 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.337 5.061 -5.673 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.600 6.961 -1.808 1.00 0.00 H new ATOM 0 HH TYR A 20 2.064 5.412 -2.562 1.00 0.00 H new ATOM 308 N TYR A 21 -4.115 7.097 -1.839 1.00 0.00 N ATOM 309 CA TYR A 21 -4.000 6.394 -0.560 1.00 0.00 C ATOM 310 C TYR A 21 -4.775 5.071 -0.533 1.00 0.00 C ATOM 311 O TYR A 21 -4.310 4.096 0.057 1.00 0.00 O ATOM 312 CB TYR A 21 -4.525 7.305 0.555 1.00 0.00 C ATOM 313 CG TYR A 21 -3.846 7.116 1.890 1.00 0.00 C ATOM 314 CD1 TYR A 21 -4.232 6.076 2.756 1.00 0.00 C ATOM 315 CD2 TYR A 21 -2.836 8.016 2.266 1.00 0.00 C ATOM 316 CE1 TYR A 21 -3.612 5.945 4.014 1.00 0.00 C ATOM 317 CE2 TYR A 21 -2.198 7.878 3.514 1.00 0.00 C ATOM 318 CZ TYR A 21 -2.593 6.848 4.392 1.00 0.00 C ATOM 319 OH TYR A 21 -1.992 6.740 5.607 1.00 0.00 O ATOM 0 H TYR A 21 -4.333 8.087 -1.723 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.947 6.153 -0.414 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.406 8.343 0.245 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.594 7.129 0.677 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.002 5.380 2.457 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.548 8.814 1.598 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.915 5.157 4.688 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.409 8.559 3.797 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.314 7.441 5.700 1.00 0.00 H new ATOM 329 N ALA A 22 -5.939 5.025 -1.197 1.00 0.00 N ATOM 330 CA ALA A 22 -6.752 3.824 -1.328 1.00 0.00 C ATOM 331 C ALA A 22 -5.965 2.663 -1.950 1.00 0.00 C ATOM 332 O ALA A 22 -6.016 1.563 -1.411 1.00 0.00 O ATOM 333 CB ALA A 22 -8.019 4.133 -2.137 1.00 0.00 C ATOM 0 H ALA A 22 -6.342 5.838 -1.663 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.044 3.504 -0.328 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.621 3.229 -2.230 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.597 4.903 -1.627 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.740 4.486 -3.130 1.00 0.00 H new ATOM 339 N SER A 23 -5.195 2.905 -3.022 1.00 0.00 N ATOM 340 CA SER A 23 -4.312 1.908 -3.645 1.00 0.00 C ATOM 341 C SER A 23 -3.280 1.363 -2.653 1.00 0.00 C ATOM 342 O SER A 23 -3.031 0.156 -2.603 1.00 0.00 O ATOM 343 CB SER A 23 -3.594 2.520 -4.862 1.00 0.00 C ATOM 344 OG SER A 23 -3.986 1.859 -6.045 1.00 0.00 O ATOM 0 H SER A 23 -5.168 3.812 -3.487 1.00 0.00 H new ATOM 0 HA SER A 23 -4.936 1.076 -3.970 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.829 3.582 -4.936 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.514 2.441 -4.734 1.00 0.00 H new ATOM 0 HG SER A 23 -3.524 2.258 -6.811 1.00 0.00 H new ATOM 350 N LEU A 24 -2.709 2.246 -1.828 1.00 0.00 N ATOM 351 CA LEU A 24 -1.776 1.873 -0.768 1.00 0.00 C ATOM 352 C LEU A 24 -2.460 0.999 0.289 1.00 0.00 C ATOM 353 O LEU A 24 -1.972 -0.075 0.633 1.00 0.00 O ATOM 354 CB LEU A 24 -1.173 3.156 -0.160 1.00 0.00 C ATOM 355 CG LEU A 24 0.335 3.033 0.111 1.00 0.00 C ATOM 356 CD1 LEU A 24 1.138 2.836 -1.185 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.799 4.300 0.829 1.00 0.00 C ATOM 0 H LEU A 24 -2.885 3.249 -1.880 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.968 1.271 -1.185 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.349 3.992 -0.837 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.688 3.388 0.772 1.00 0.00 H new ATOM 0 HG LEU A 24 0.510 2.153 0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.199 2.754 -0.947 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.806 1.925 -1.684 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.979 3.689 -1.845 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.868 4.233 1.031 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.602 5.168 0.199 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.258 4.404 1.769 1.00 0.00 H new ATOM 369 N ARG A 25 -3.621 1.434 0.789 1.00 0.00 N ATOM 370 CA ARG A 25 -4.404 0.676 1.766 1.00 0.00 C ATOM 371 C ARG A 25 -4.907 -0.662 1.209 1.00 0.00 C ATOM 372 O ARG A 25 -4.933 -1.653 1.935 1.00 0.00 O ATOM 373 CB ARG A 25 -5.577 1.537 2.246 1.00 0.00 C ATOM 374 CG ARG A 25 -5.822 1.303 3.741 1.00 0.00 C ATOM 375 CD ARG A 25 -7.052 2.077 4.229 1.00 0.00 C ATOM 376 NE ARG A 25 -8.289 1.639 3.553 1.00 0.00 N ATOM 377 CZ ARG A 25 -8.930 0.493 3.738 1.00 0.00 C ATOM 378 NH1 ARG A 25 -8.518 -0.381 4.629 1.00 0.00 N ATOM 379 NH2 ARG A 25 -9.988 0.201 3.018 1.00 0.00 N ATOM 0 H ARG A 25 -4.044 2.324 0.526 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.751 0.433 2.604 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.364 2.590 2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.475 1.291 1.679 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.962 0.238 3.927 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.945 1.613 4.309 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.161 1.943 5.305 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.902 3.142 4.054 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.692 2.284 2.874 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.691 -0.183 5.193 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.025 -1.257 4.756 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.321 0.857 2.312 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.477 -0.682 3.165 1.00 0.00 H new ATOM 393 N HIS A 26 -5.298 -0.693 -0.068 1.00 0.00 N ATOM 394 CA HIS A 26 -5.745 -1.881 -0.790 1.00 0.00 C ATOM 395 C HIS A 26 -4.679 -2.980 -0.761 1.00 0.00 C ATOM 396 O HIS A 26 -5.006 -4.119 -0.427 1.00 0.00 O ATOM 397 CB HIS A 26 -6.132 -1.534 -2.237 1.00 0.00 C ATOM 398 CG HIS A 26 -6.595 -2.736 -3.030 1.00 0.00 C ATOM 399 ND1 HIS A 26 -7.013 -3.942 -2.507 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.611 -2.854 -4.393 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.285 -4.763 -3.533 1.00 0.00 C ATOM 402 NE2 HIS A 26 -7.058 -4.143 -4.700 1.00 0.00 N ATOM 0 H HIS A 26 -5.311 0.146 -0.649 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.632 -2.261 -0.284 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.925 -0.786 -2.226 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.275 -1.083 -2.738 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -7.100 -4.169 -1.516 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.330 -2.090 -5.103 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.637 -5.779 -3.433 1.00 0.00 H new ATOM 410 N TYR A 27 -3.416 -2.628 -1.043 1.00 0.00 N ATOM 411 CA TYR A 27 -2.264 -3.516 -0.858 1.00 0.00 C ATOM 412 C TYR A 27 -2.292 -4.179 0.529 1.00 0.00 C ATOM 413 O TYR A 27 -2.272 -5.408 0.625 1.00 0.00 O ATOM 414 CB TYR A 27 -0.942 -2.755 -1.122 1.00 0.00 C ATOM 415 CG TYR A 27 0.157 -2.970 -0.084 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.629 -4.270 0.186 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.625 -1.890 0.693 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.515 -4.491 1.254 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.517 -2.106 1.760 1.00 0.00 C ATOM 420 CZ TYR A 27 1.951 -3.417 2.052 1.00 0.00 C ATOM 421 OH TYR A 27 2.777 -3.657 3.105 1.00 0.00 O ATOM 0 H TYR A 27 -3.166 -1.710 -1.409 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.325 -4.321 -1.590 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.560 -3.054 -2.098 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.161 -1.689 -1.178 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.309 -5.098 -0.429 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.295 -0.887 0.467 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.864 -5.491 1.464 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.867 -1.273 2.352 1.00 0.00 H new ATOM 0 HH TYR A 27 2.988 -2.812 3.555 1.00 0.00 H new ATOM 431 N LEU A 28 -2.353 -3.381 1.603 1.00 0.00 N ATOM 432 CA LEU A 28 -2.416 -3.926 2.957 1.00 0.00 C ATOM 433 C LEU A 28 -3.639 -4.834 3.126 1.00 0.00 C ATOM 434 O LEU A 28 -3.497 -5.925 3.662 1.00 0.00 O ATOM 435 CB LEU A 28 -2.410 -2.806 4.003 1.00 0.00 C ATOM 436 CG LEU A 28 -1.001 -2.235 4.295 1.00 0.00 C ATOM 437 CD1 LEU A 28 -0.920 -0.741 3.951 1.00 0.00 C ATOM 438 CD2 LEU A 28 -0.604 -2.488 5.757 1.00 0.00 C ATOM 0 H LEU A 28 -2.360 -2.362 1.557 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.525 -4.533 3.116 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.056 -1.998 3.661 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.838 -3.185 4.931 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.290 -2.757 3.655 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.082 -0.372 4.168 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.138 -0.599 2.893 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.647 -0.190 4.548 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.389 -2.079 5.940 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.323 -2.005 6.418 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.596 -3.560 5.951 1.00 0.00 H new ATOM 450 N ASN A 29 -4.805 -4.445 2.596 1.00 0.00 N ATOM 451 CA ASN A 29 -6.023 -5.267 2.572 1.00 0.00 C ATOM 452 C ASN A 29 -5.817 -6.666 1.943 1.00 0.00 C ATOM 453 O ASN A 29 -6.482 -7.634 2.320 1.00 0.00 O ATOM 454 CB ASN A 29 -7.144 -4.499 1.849 1.00 0.00 C ATOM 455 CG ASN A 29 -8.389 -4.374 2.705 1.00 0.00 C ATOM 456 OD1 ASN A 29 -9.127 -5.316 2.940 1.00 0.00 O ATOM 457 ND2 ASN A 29 -8.683 -3.186 3.190 1.00 0.00 N ATOM 0 H ASN A 29 -4.932 -3.531 2.162 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.305 -5.453 3.608 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.787 -3.505 1.580 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.393 -5.011 0.919 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -9.522 -3.060 3.757 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.072 -2.392 2.999 1.00 0.00 H new ATOM 464 N LEU A 30 -4.870 -6.779 1.005 1.00 0.00 N ATOM 465 CA LEU A 30 -4.443 -8.028 0.375 1.00 0.00 C ATOM 466 C LEU A 30 -3.423 -8.800 1.233 1.00 0.00 C ATOM 467 O LEU A 30 -3.481 -10.029 1.306 1.00 0.00 O ATOM 468 CB LEU A 30 -3.888 -7.679 -1.021 1.00 0.00 C ATOM 469 CG LEU A 30 -4.894 -7.959 -2.150 1.00 0.00 C ATOM 470 CD1 LEU A 30 -4.441 -7.243 -3.425 1.00 0.00 C ATOM 471 CD2 LEU A 30 -5.026 -9.470 -2.384 1.00 0.00 C ATOM 0 H LEU A 30 -4.361 -5.969 0.652 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.294 -8.703 0.279 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.608 -6.626 -1.043 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.979 -8.254 -1.200 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.875 -7.579 -1.865 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.153 -7.441 -4.226 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.390 -6.170 -3.241 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.456 -7.608 -3.717 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.741 -9.653 -3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.056 -9.881 -2.663 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.375 -9.951 -1.470 1.00 0.00 H new ATOM 483 N VAL A 31 -2.527 -8.091 1.933 1.00 0.00 N ATOM 484 CA VAL A 31 -1.617 -8.671 2.937 1.00 0.00 C ATOM 485 C VAL A 31 -2.353 -9.138 4.201 1.00 0.00 C ATOM 486 O VAL A 31 -1.942 -10.117 4.823 1.00 0.00 O ATOM 487 CB VAL A 31 -0.458 -7.688 3.224 1.00 0.00 C ATOM 488 CG1 VAL A 31 0.270 -7.903 4.559 1.00 0.00 C ATOM 489 CG2 VAL A 31 0.559 -7.820 2.085 1.00 0.00 C ATOM 0 H VAL A 31 -2.410 -7.084 1.818 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.181 -9.581 2.526 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.905 -6.696 3.292 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.064 -7.163 4.664 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.438 -7.795 5.381 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.701 -8.904 4.581 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.391 -7.137 2.259 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.932 -8.844 2.047 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.079 -7.573 1.138 1.00 0.00 H new ATOM 499 N THR A 32 -3.513 -8.557 4.523 1.00 0.00 N ATOM 500 CA THR A 32 -4.379 -8.959 5.646 1.00 0.00 C ATOM 501 C THR A 32 -5.155 -10.259 5.399 1.00 0.00 C ATOM 502 O THR A 32 -6.114 -10.554 6.113 1.00 0.00 O ATOM 503 CB THR A 32 -5.328 -7.824 6.072 1.00 0.00 C ATOM 504 OG1 THR A 32 -6.086 -7.294 5.014 1.00 0.00 O ATOM 505 CG2 THR A 32 -4.543 -6.670 6.702 1.00 0.00 C ATOM 0 H THR A 32 -3.891 -7.770 3.996 1.00 0.00 H new ATOM 0 HA THR A 32 -3.697 -9.166 6.470 1.00 0.00 H new ATOM 0 HB THR A 32 -6.011 -8.280 6.788 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.991 -7.867 4.225 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.233 -5.879 6.996 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.009 -7.031 7.581 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.828 -6.278 5.978 1.00 0.00 H new ATOM 513 N ARG A 33 -4.745 -11.048 4.399 1.00 0.00 N ATOM 514 CA ARG A 33 -5.333 -12.348 4.073 1.00 0.00 C ATOM 515 C ARG A 33 -4.310 -13.471 3.883 1.00 0.00 C ATOM 516 O ARG A 33 -4.693 -14.526 3.389 1.00 0.00 O ATOM 517 CB ARG A 33 -6.264 -12.198 2.850 1.00 0.00 C ATOM 518 CG ARG A 33 -7.663 -12.780 3.125 1.00 0.00 C ATOM 519 CD ARG A 33 -8.681 -11.653 3.336 1.00 0.00 C ATOM 520 NE ARG A 33 -9.997 -12.171 3.758 1.00 0.00 N ATOM 521 CZ ARG A 33 -11.112 -11.462 3.918 1.00 0.00 C ATOM 522 NH1 ARG A 33 -11.144 -10.174 3.663 1.00 0.00 N ATOM 523 NH2 ARG A 33 -12.218 -12.037 4.339 1.00 0.00 N ATOM 0 H ARG A 33 -3.976 -10.792 3.780 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.916 -12.662 4.939 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.353 -11.144 2.588 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.822 -12.704 1.992 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.973 -13.407 2.289 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.631 -13.419 4.008 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.305 -10.961 4.089 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.793 -11.087 2.411 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.058 -13.172 3.946 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.303 -9.698 3.335 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.009 -9.650 3.792 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.227 -13.036 4.546 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.067 -11.484 4.458 1.00 0.00 H new ATOM 537 N GLN A 34 -3.038 -13.245 4.249 1.00 0.00 N ATOM 538 CA GLN A 34 -1.886 -14.142 4.035 1.00 0.00 C ATOM 539 C GLN A 34 -1.745 -14.662 2.592 1.00 0.00 C ATOM 540 O GLN A 34 -1.151 -15.721 2.385 1.00 0.00 O ATOM 541 CB GLN A 34 -1.848 -15.259 5.103 1.00 0.00 C ATOM 542 CG GLN A 34 -2.626 -16.542 4.741 1.00 0.00 C ATOM 543 CD GLN A 34 -3.469 -17.086 5.881 1.00 0.00 C ATOM 544 OE1 GLN A 34 -2.977 -17.478 6.927 1.00 0.00 O ATOM 545 NE2 GLN A 34 -4.773 -17.159 5.689 1.00 0.00 N ATOM 0 H GLN A 34 -2.769 -12.386 4.728 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.992 -13.534 4.171 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.808 -15.525 5.290 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.248 -14.862 6.036 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.273 -16.336 3.888 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.918 -17.309 4.426 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.179 -16.830 4.813 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.375 -17.544 6.417 1.00 0.00 H new ATOM 554 N ARG A 35 -2.292 -13.910 1.617 1.00 0.00 N ATOM 555 CA ARG A 35 -2.517 -14.275 0.210 1.00 0.00 C ATOM 556 C ARG A 35 -3.757 -15.168 0.057 1.00 0.00 C ATOM 557 O ARG A 35 -3.883 -16.202 0.705 1.00 0.00 O ATOM 558 CB ARG A 35 -1.259 -14.946 -0.377 1.00 0.00 C ATOM 559 CG ARG A 35 -0.784 -14.368 -1.709 1.00 0.00 C ATOM 560 CD ARG A 35 0.747 -14.389 -1.680 1.00 0.00 C ATOM 561 NE ARG A 35 1.319 -14.092 -2.995 1.00 0.00 N ATOM 562 CZ ARG A 35 2.582 -14.290 -3.341 1.00 0.00 C ATOM 563 NH1 ARG A 35 3.488 -14.700 -2.480 1.00 0.00 N ATOM 564 NH2 ARG A 35 2.943 -14.079 -4.584 1.00 0.00 N ATOM 0 H ARG A 35 -2.611 -12.961 1.810 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.709 -13.363 -0.355 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.449 -14.863 0.348 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.460 -16.009 -0.510 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.163 -14.958 -2.543 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.154 -13.352 -1.843 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.107 -13.660 -0.954 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.091 -15.368 -1.346 1.00 0.00 H new ATOM 0 HE ARG A 35 0.695 -13.701 -3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.227 -14.876 -1.510 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.452 -14.842 -2.782 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.255 -13.767 -5.269 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.912 -14.227 -4.866 1.00 0.00 H new ATOM 578 N TYR A 36 -4.663 -14.761 -0.837 1.00 0.00 N ATOM 579 CA TYR A 36 -5.875 -15.513 -1.170 1.00 0.00 C ATOM 580 C TYR A 36 -5.566 -16.784 -1.978 1.00 0.00 C ATOM 581 O TYR A 36 -6.017 -17.872 -1.663 1.00 0.00 O ATOM 582 CB TYR A 36 -6.819 -14.583 -1.942 1.00 0.00 C ATOM 583 CG TYR A 36 -8.153 -15.207 -2.296 1.00 0.00 C ATOM 584 CD1 TYR A 36 -9.146 -15.340 -1.306 1.00 0.00 C ATOM 585 CD2 TYR A 36 -8.402 -15.655 -3.610 1.00 0.00 C ATOM 586 CE1 TYR A 36 -10.398 -15.897 -1.629 1.00 0.00 C ATOM 587 CE2 TYR A 36 -9.654 -16.207 -3.939 1.00 0.00 C ATOM 588 CZ TYR A 36 -10.658 -16.319 -2.953 1.00 0.00 C ATOM 589 OH TYR A 36 -11.879 -16.810 -3.289 1.00 0.00 O ATOM 0 H TYR A 36 -4.573 -13.888 -1.357 1.00 0.00 H new ATOM 0 HA TYR A 36 -6.350 -15.850 -0.248 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.996 -13.688 -1.346 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.325 -14.263 -2.860 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -8.946 -15.014 -0.296 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.632 -15.574 -4.363 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -11.157 -16.002 -0.868 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -9.847 -16.545 -4.946 1.00 0.00 H new ATOM 0 HH TYR A 36 -11.884 -17.051 -4.239 1.00 0.00 H new HETATM 599 N NH2 A 37 -4.780 -16.700 -3.036 1.00 0.00 N TER 602 NH2 A 37