USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 275 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 Set 1.1: A 32 THR OG1 : rot 180:sc= 0.0556 USER MOD Set 1.2: A 36 TYR OH : rot 91:sc= 0.0533 USER MOD Single : A 1 TYR N :NH3+ -144:sc= -0.295 (180deg=-1.88!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 47:sc= 0.0705 USER MOD Single : A 4 LYS NZ :NH3+ -128:sc= 1.18 (180deg=-1.02) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.311 X(o=-0.31,f=-0.088) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.089) USER MOD Single : A 34 GLN : amide:sc= -0.523 X(o=-0.52,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -2.167 20.247 -16.054 1.00 0.00 N ATOM 2 CA TYR A 1 -1.747 21.589 -16.526 1.00 0.00 C ATOM 3 C TYR A 1 -2.912 22.580 -16.503 1.00 0.00 C ATOM 4 O TYR A 1 -2.812 23.541 -15.749 1.00 0.00 O ATOM 5 CB TYR A 1 -1.071 21.534 -17.902 1.00 0.00 C ATOM 6 CG TYR A 1 0.404 21.865 -17.877 1.00 0.00 C ATOM 7 CD1 TYR A 1 1.357 20.845 -17.699 1.00 0.00 C ATOM 8 CD2 TYR A 1 0.822 23.195 -18.072 1.00 0.00 C ATOM 9 CE1 TYR A 1 2.728 21.145 -17.729 1.00 0.00 C ATOM 10 CE2 TYR A 1 2.201 23.501 -18.130 1.00 0.00 C ATOM 11 CZ TYR A 1 3.155 22.472 -17.963 1.00 0.00 C ATOM 12 OH TYR A 1 4.482 22.741 -18.065 1.00 0.00 O ATOM 0 H1 TYR A 1 -1.392 19.810 -15.515 1.00 0.00 H new ATOM 0 H2 TYR A 1 -3.004 20.340 -15.443 1.00 0.00 H new ATOM 0 H3 TYR A 1 -2.400 19.649 -16.872 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.996 21.953 -15.825 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.202 20.536 -18.320 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -1.577 22.229 -18.572 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.032 19.827 -17.539 1.00 0.00 H new ATOM 0 HD2 TYR A 1 0.089 23.981 -18.177 1.00 0.00 H new ATOM 0 HE1 TYR A 1 3.456 20.363 -17.573 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.524 24.517 -18.301 1.00 0.00 H new ATOM 0 HH TYR A 1 4.610 23.699 -18.227 1.00 0.00 H new ATOM 24 N PRO A 2 -4.009 22.371 -17.270 1.00 0.00 N ATOM 25 CA PRO A 2 -5.119 23.326 -17.325 1.00 0.00 C ATOM 26 C PRO A 2 -5.961 23.312 -16.045 1.00 0.00 C ATOM 27 O PRO A 2 -6.353 24.363 -15.547 1.00 0.00 O ATOM 28 CB PRO A 2 -5.941 22.933 -18.555 1.00 0.00 C ATOM 29 CG PRO A 2 -5.594 21.469 -18.841 1.00 0.00 C ATOM 30 CD PRO A 2 -4.284 21.206 -18.105 1.00 0.00 C ATOM 0 HA PRO A 2 -4.752 24.349 -17.402 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.008 23.052 -18.366 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.696 23.566 -19.407 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.382 20.803 -18.489 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.484 21.294 -19.911 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.361 20.306 -17.495 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.472 21.042 -18.814 1.00 0.00 H new ATOM 38 N SER A 3 -6.206 22.113 -15.504 1.00 0.00 N ATOM 39 CA SER A 3 -6.946 21.866 -14.270 1.00 0.00 C ATOM 40 C SER A 3 -6.153 20.889 -13.398 1.00 0.00 C ATOM 41 O SER A 3 -6.365 19.682 -13.408 1.00 0.00 O ATOM 42 CB SER A 3 -8.376 21.398 -14.581 1.00 0.00 C ATOM 43 OG SER A 3 -8.409 20.294 -15.468 1.00 0.00 O ATOM 0 H SER A 3 -5.876 21.251 -15.938 1.00 0.00 H new ATOM 0 HA SER A 3 -7.058 22.788 -13.700 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.875 21.127 -13.651 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.938 22.225 -15.015 1.00 0.00 H new ATOM 0 HG SER A 3 -7.757 19.622 -15.179 1.00 0.00 H new ATOM 49 N LYS A 4 -5.146 21.419 -12.691 1.00 0.00 N ATOM 50 CA LYS A 4 -4.340 20.633 -11.752 1.00 0.00 C ATOM 51 C LYS A 4 -5.227 19.988 -10.667 1.00 0.00 C ATOM 52 O LYS A 4 -6.256 20.566 -10.309 1.00 0.00 O ATOM 53 CB LYS A 4 -3.216 21.501 -11.157 1.00 0.00 C ATOM 54 CG LYS A 4 -3.710 22.602 -10.199 1.00 0.00 C ATOM 55 CD LYS A 4 -2.519 23.360 -9.586 1.00 0.00 C ATOM 56 CE LYS A 4 -2.657 23.536 -8.072 1.00 0.00 C ATOM 57 NZ LYS A 4 -3.313 24.801 -7.673 1.00 0.00 N ATOM 0 H LYS A 4 -4.870 22.399 -12.754 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.866 19.814 -12.292 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.518 20.856 -10.623 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.661 21.966 -11.972 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.353 23.298 -10.737 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.313 22.159 -9.406 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.597 22.820 -9.804 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.434 24.339 -10.057 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.228 22.699 -7.669 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.666 23.493 -7.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.720 25.295 -6.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.440 25.405 -8.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.241 24.593 -7.252 1.00 0.00 H new ATOM 71 N PRO A 5 -4.838 18.822 -10.113 1.00 0.00 N ATOM 72 CA PRO A 5 -5.639 18.137 -9.105 1.00 0.00 C ATOM 73 C PRO A 5 -5.637 18.854 -7.749 1.00 0.00 C ATOM 74 O PRO A 5 -6.637 18.824 -7.048 1.00 0.00 O ATOM 75 CB PRO A 5 -5.067 16.720 -8.998 1.00 0.00 C ATOM 76 CG PRO A 5 -3.652 16.806 -9.573 1.00 0.00 C ATOM 77 CD PRO A 5 -3.610 18.094 -10.401 1.00 0.00 C ATOM 0 HA PRO A 5 -6.687 18.123 -9.403 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.050 16.381 -7.962 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.675 16.008 -9.556 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.908 16.830 -8.777 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.429 15.937 -10.192 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.737 18.692 -10.141 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.536 17.867 -11.465 1.00 0.00 H new ATOM 85 N ASP A 6 -4.519 19.528 -7.410 1.00 0.00 N ATOM 86 CA ASP A 6 -4.276 20.255 -6.154 1.00 0.00 C ATOM 87 C ASP A 6 -4.182 19.303 -4.958 1.00 0.00 C ATOM 88 O ASP A 6 -3.139 19.164 -4.330 1.00 0.00 O ATOM 89 CB ASP A 6 -5.337 21.368 -5.948 1.00 0.00 C ATOM 90 CG ASP A 6 -4.748 22.767 -5.738 1.00 0.00 C ATOM 91 OD1 ASP A 6 -3.682 22.889 -5.100 1.00 0.00 O ATOM 92 OD2 ASP A 6 -5.300 23.717 -6.340 1.00 0.00 O ATOM 0 H ASP A 6 -3.720 19.581 -8.042 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.306 20.746 -6.228 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.997 21.390 -6.815 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.953 21.112 -5.086 1.00 0.00 H new ATOM 97 N ASN A 7 -5.284 18.593 -4.674 1.00 0.00 N ATOM 98 CA ASN A 7 -5.350 17.530 -3.697 1.00 0.00 C ATOM 99 C ASN A 7 -4.724 16.230 -4.250 1.00 0.00 C ATOM 100 O ASN A 7 -5.048 15.826 -5.370 1.00 0.00 O ATOM 101 CB ASN A 7 -6.819 17.326 -3.286 1.00 0.00 C ATOM 102 CG ASN A 7 -7.211 18.274 -2.161 1.00 0.00 C ATOM 103 OD1 ASN A 7 -6.618 18.278 -1.093 1.00 0.00 O ATOM 104 ND2 ASN A 7 -8.230 19.089 -2.347 1.00 0.00 N ATOM 0 H ASN A 7 -6.175 18.759 -5.141 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.771 17.804 -2.815 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.467 17.491 -4.147 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.970 16.295 -2.966 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.521 19.720 -1.601 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.728 19.088 -3.237 1.00 0.00 H new ATOM 111 N PRO A 8 -3.856 15.551 -3.473 1.00 0.00 N ATOM 112 CA PRO A 8 -3.358 14.219 -3.801 1.00 0.00 C ATOM 113 C PRO A 8 -4.467 13.150 -3.658 1.00 0.00 C ATOM 114 O PRO A 8 -5.609 13.474 -3.337 1.00 0.00 O ATOM 115 CB PRO A 8 -2.168 13.989 -2.861 1.00 0.00 C ATOM 116 CG PRO A 8 -2.378 14.941 -1.681 1.00 0.00 C ATOM 117 CD PRO A 8 -3.389 15.977 -2.163 1.00 0.00 C ATOM 0 HA PRO A 8 -3.042 14.139 -4.841 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.130 12.953 -2.525 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.225 14.195 -3.367 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.751 14.406 -0.808 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.441 15.415 -1.388 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.222 16.054 -1.465 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.930 16.964 -2.221 1.00 0.00 H new ATOM 125 N GLY A 9 -4.115 11.880 -3.913 1.00 0.00 N ATOM 126 CA GLY A 9 -5.003 10.708 -3.794 1.00 0.00 C ATOM 127 C GLY A 9 -5.917 10.778 -2.573 1.00 0.00 C ATOM 128 O GLY A 9 -7.127 10.907 -2.722 1.00 0.00 O ATOM 0 H GLY A 9 -3.174 11.630 -4.218 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.613 10.627 -4.694 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.397 9.804 -3.737 1.00 0.00 H new ATOM 132 N GLU A 10 -5.294 10.756 -1.389 1.00 0.00 N ATOM 133 CA GLU A 10 -5.954 10.923 -0.101 1.00 0.00 C ATOM 134 C GLU A 10 -5.172 11.863 0.827 1.00 0.00 C ATOM 135 O GLU A 10 -5.704 12.897 1.225 1.00 0.00 O ATOM 136 CB GLU A 10 -6.188 9.549 0.536 1.00 0.00 C ATOM 137 CG GLU A 10 -7.128 8.627 -0.279 1.00 0.00 C ATOM 138 CD GLU A 10 -6.395 7.648 -1.232 1.00 0.00 C ATOM 139 OE1 GLU A 10 -5.331 7.103 -0.861 1.00 0.00 O ATOM 140 OE2 GLU A 10 -6.872 7.460 -2.376 1.00 0.00 O ATOM 0 H GLU A 10 -4.287 10.617 -1.305 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.921 11.399 -0.264 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.227 9.050 0.662 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.608 9.689 1.532 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.741 8.050 0.413 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.806 9.247 -0.866 1.00 0.00 H new ATOM 147 N ASP A 11 -3.914 11.526 1.145 1.00 0.00 N ATOM 148 CA ASP A 11 -3.022 12.336 1.988 1.00 0.00 C ATOM 149 C ASP A 11 -1.541 11.967 1.764 1.00 0.00 C ATOM 150 O ASP A 11 -0.944 11.232 2.549 1.00 0.00 O ATOM 151 CB ASP A 11 -3.415 12.214 3.474 1.00 0.00 C ATOM 152 CG ASP A 11 -2.849 13.390 4.273 1.00 0.00 C ATOM 153 OD1 ASP A 11 -3.308 14.524 3.998 1.00 0.00 O ATOM 154 OD2 ASP A 11 -1.925 13.184 5.094 1.00 0.00 O ATOM 0 H ASP A 11 -3.479 10.664 0.816 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.140 13.379 1.694 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.501 12.190 3.569 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.039 11.275 3.880 1.00 0.00 H new ATOM 159 N ALA A 12 -0.953 12.472 0.667 1.00 0.00 N ATOM 160 CA ALA A 12 0.405 12.152 0.193 1.00 0.00 C ATOM 161 C ALA A 12 0.611 10.637 -0.122 1.00 0.00 C ATOM 162 O ALA A 12 -0.193 9.789 0.256 1.00 0.00 O ATOM 163 CB ALA A 12 1.414 12.721 1.208 1.00 0.00 C ATOM 0 H ALA A 12 -1.429 13.141 0.062 1.00 0.00 H new ATOM 0 HA ALA A 12 0.572 12.628 -0.773 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.428 12.496 0.878 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.287 13.801 1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.242 12.269 2.185 1.00 0.00 H new ATOM 169 N PRO A 13 1.678 10.245 -0.847 1.00 0.00 N ATOM 170 CA PRO A 13 1.970 8.842 -1.147 1.00 0.00 C ATOM 171 C PRO A 13 2.619 8.107 0.053 1.00 0.00 C ATOM 172 O PRO A 13 3.730 7.578 -0.063 1.00 0.00 O ATOM 173 CB PRO A 13 2.816 8.869 -2.426 1.00 0.00 C ATOM 174 CG PRO A 13 3.478 10.246 -2.441 1.00 0.00 C ATOM 175 CD PRO A 13 2.613 11.126 -1.540 1.00 0.00 C ATOM 0 HA PRO A 13 1.068 8.255 -1.317 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.562 8.074 -2.422 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.197 8.720 -3.311 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.502 10.193 -2.071 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.525 10.648 -3.453 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.231 11.670 -0.826 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.076 11.870 -2.129 1.00 0.00 H new ATOM 183 N ALA A 14 1.932 8.106 1.207 1.00 0.00 N ATOM 184 CA ALA A 14 2.400 7.526 2.476 1.00 0.00 C ATOM 185 C ALA A 14 1.349 7.533 3.608 1.00 0.00 C ATOM 186 O ALA A 14 1.698 7.521 4.788 1.00 0.00 O ATOM 187 CB ALA A 14 3.730 8.206 2.878 1.00 0.00 C ATOM 0 H ALA A 14 1.004 8.523 1.285 1.00 0.00 H new ATOM 0 HA ALA A 14 2.576 6.463 2.311 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.085 7.783 3.818 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.474 8.038 2.100 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.569 9.277 3.000 1.00 0.00 H new ATOM 193 N GLU A 15 0.051 7.528 3.288 1.00 0.00 N ATOM 194 CA GLU A 15 -1.061 7.550 4.235 1.00 0.00 C ATOM 195 C GLU A 15 -2.316 7.204 3.440 1.00 0.00 C ATOM 196 O GLU A 15 -2.356 7.344 2.221 1.00 0.00 O ATOM 197 CB GLU A 15 -1.146 8.951 4.880 1.00 0.00 C ATOM 198 CG GLU A 15 -1.207 8.883 6.413 1.00 0.00 C ATOM 199 CD GLU A 15 -2.636 8.729 6.894 1.00 0.00 C ATOM 200 OE1 GLU A 15 -3.081 7.555 6.910 1.00 0.00 O ATOM 201 OE2 GLU A 15 -3.264 9.755 7.232 1.00 0.00 O ATOM 0 H GLU A 15 -0.264 7.508 2.318 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.935 6.833 5.046 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.280 9.541 4.579 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.030 9.468 4.506 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.608 8.044 6.767 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.772 9.787 6.838 1.00 0.00 H new ATOM 208 N ASP A 16 -3.325 6.690 4.142 1.00 0.00 N ATOM 209 CA ASP A 16 -4.633 6.187 3.678 1.00 0.00 C ATOM 210 C ASP A 16 -4.493 4.924 2.803 1.00 0.00 C ATOM 211 O ASP A 16 -4.955 3.835 3.159 1.00 0.00 O ATOM 212 CB ASP A 16 -5.408 7.314 2.975 1.00 0.00 C ATOM 213 CG ASP A 16 -6.929 7.116 3.052 1.00 0.00 C ATOM 214 OD1 ASP A 16 -7.438 6.258 2.306 1.00 0.00 O ATOM 215 OD2 ASP A 16 -7.573 7.791 3.889 1.00 0.00 O ATOM 0 H ASP A 16 -3.246 6.603 5.155 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.212 5.875 4.547 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.145 8.270 3.429 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.103 7.363 1.930 1.00 0.00 H new ATOM 220 N LEU A 17 -3.730 5.048 1.712 1.00 0.00 N ATOM 221 CA LEU A 17 -3.334 3.960 0.821 1.00 0.00 C ATOM 222 C LEU A 17 -2.583 2.899 1.597 1.00 0.00 C ATOM 223 O LEU A 17 -2.871 1.725 1.398 1.00 0.00 O ATOM 224 CB LEU A 17 -2.490 4.461 -0.369 1.00 0.00 C ATOM 225 CG LEU A 17 -1.786 3.354 -1.207 1.00 0.00 C ATOM 226 CD1 LEU A 17 -1.389 3.932 -2.568 1.00 0.00 C ATOM 227 CD2 LEU A 17 -0.524 2.763 -0.543 1.00 0.00 C ATOM 0 H LEU A 17 -3.357 5.950 1.416 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.244 3.526 0.407 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.135 5.038 -1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.730 5.144 0.010 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.506 2.541 -1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.895 3.162 -3.160 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.281 4.276 -3.091 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.708 4.770 -2.423 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.095 1.999 -1.192 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.207 3.555 -0.382 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.792 2.317 0.415 1.00 0.00 H new ATOM 239 N ALA A 18 -1.610 3.267 2.441 1.00 0.00 N ATOM 240 CA ALA A 18 -0.820 2.283 3.173 1.00 0.00 C ATOM 241 C ALA A 18 -1.740 1.337 3.951 1.00 0.00 C ATOM 242 O ALA A 18 -1.495 0.137 3.950 1.00 0.00 O ATOM 243 CB ALA A 18 0.179 2.967 4.106 1.00 0.00 C ATOM 0 H ALA A 18 -1.356 4.237 2.630 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.250 1.695 2.454 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.755 2.211 4.640 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.854 3.592 3.521 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.359 3.587 4.824 1.00 0.00 H new ATOM 249 N GLN A 19 -2.832 1.861 4.518 1.00 0.00 N ATOM 250 CA GLN A 19 -3.884 1.078 5.164 1.00 0.00 C ATOM 251 C GLN A 19 -4.623 0.203 4.153 1.00 0.00 C ATOM 252 O GLN A 19 -4.725 -0.991 4.385 1.00 0.00 O ATOM 253 CB GLN A 19 -4.861 2.014 5.892 1.00 0.00 C ATOM 254 CG GLN A 19 -5.214 1.500 7.299 1.00 0.00 C ATOM 255 CD GLN A 19 -4.495 2.274 8.404 1.00 0.00 C ATOM 256 OE1 GLN A 19 -4.551 3.488 8.489 1.00 0.00 O ATOM 257 NE2 GLN A 19 -3.840 1.599 9.328 1.00 0.00 N ATOM 0 H GLN A 19 -3.010 2.865 4.539 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.420 0.415 5.894 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.421 3.008 5.969 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.773 2.114 5.304 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.291 1.575 7.450 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.954 0.444 7.372 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.783 0.582 9.272 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.390 2.094 10.098 1.00 0.00 H new ATOM 266 N TYR A 20 -5.090 0.758 3.027 1.00 0.00 N ATOM 267 CA TYR A 20 -5.778 0.026 1.960 1.00 0.00 C ATOM 268 C TYR A 20 -4.925 -1.120 1.411 1.00 0.00 C ATOM 269 O TYR A 20 -5.290 -2.291 1.500 1.00 0.00 O ATOM 270 CB TYR A 20 -6.155 1.013 0.853 1.00 0.00 C ATOM 271 CG TYR A 20 -6.876 0.398 -0.330 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.245 0.079 -0.223 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.184 0.131 -1.527 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.913 -0.501 -1.315 1.00 0.00 C ATOM 275 CE2 TYR A 20 -6.849 -0.455 -2.621 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.222 -0.782 -2.508 1.00 0.00 C ATOM 277 OH TYR A 20 -8.872 -1.406 -3.528 1.00 0.00 O ATOM 0 H TYR A 20 -4.996 1.754 2.830 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.679 -0.431 2.369 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.786 1.792 1.280 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.248 1.499 0.495 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.778 0.280 0.694 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.136 0.378 -1.606 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.965 -0.733 -1.238 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.316 -0.654 -3.539 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.258 -1.527 -4.282 1.00 0.00 H new ATOM 287 N ALA A 21 -3.754 -0.782 0.875 1.00 0.00 N ATOM 288 CA ALA A 21 -2.776 -1.719 0.344 1.00 0.00 C ATOM 289 C ALA A 21 -2.383 -2.762 1.400 1.00 0.00 C ATOM 290 O ALA A 21 -2.198 -3.917 1.032 1.00 0.00 O ATOM 291 CB ALA A 21 -1.555 -0.955 -0.174 1.00 0.00 C ATOM 0 H ALA A 21 -3.453 0.189 0.797 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.221 -2.261 -0.490 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.825 -1.661 -0.571 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.863 -0.269 -0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.106 -0.390 0.643 1.00 0.00 H new ATOM 297 N ALA A 22 -2.297 -2.381 2.686 1.00 0.00 N ATOM 298 CA ALA A 22 -2.009 -3.284 3.799 1.00 0.00 C ATOM 299 C ALA A 22 -3.188 -4.197 4.110 1.00 0.00 C ATOM 300 O ALA A 22 -2.974 -5.397 4.203 1.00 0.00 O ATOM 301 CB ALA A 22 -1.614 -2.529 5.068 1.00 0.00 C ATOM 0 H ALA A 22 -2.430 -1.414 2.981 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.164 -3.892 3.475 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.410 -3.242 5.867 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.721 -1.935 4.875 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.429 -1.871 5.369 1.00 0.00 H new ATOM 307 N ASP A 23 -4.417 -3.678 4.251 1.00 0.00 N ATOM 308 CA ASP A 23 -5.649 -4.455 4.409 1.00 0.00 C ATOM 309 C ASP A 23 -5.729 -5.498 3.301 1.00 0.00 C ATOM 310 O ASP A 23 -5.949 -6.675 3.593 1.00 0.00 O ATOM 311 CB ASP A 23 -6.892 -3.542 4.380 1.00 0.00 C ATOM 312 CG ASP A 23 -7.453 -3.275 5.786 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.898 -4.257 6.421 1.00 0.00 O ATOM 314 OD2 ASP A 23 -7.430 -2.106 6.225 1.00 0.00 O ATOM 0 H ASP A 23 -4.583 -2.672 4.258 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.629 -4.952 5.379 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.633 -2.594 3.909 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.664 -4.003 3.765 1.00 0.00 H new ATOM 319 N LEU A 24 -5.482 -5.092 2.050 1.00 0.00 N ATOM 320 CA LEU A 24 -5.488 -6.014 0.921 1.00 0.00 C ATOM 321 C LEU A 24 -4.325 -7.009 1.012 1.00 0.00 C ATOM 322 O LEU A 24 -4.557 -8.201 0.840 1.00 0.00 O ATOM 323 CB LEU A 24 -5.517 -5.245 -0.413 1.00 0.00 C ATOM 324 CG LEU A 24 -6.753 -4.337 -0.635 1.00 0.00 C ATOM 325 CD1 LEU A 24 -7.026 -4.205 -2.131 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.048 -4.811 0.033 1.00 0.00 C ATOM 0 H LEU A 24 -5.275 -4.125 1.799 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.402 -6.607 0.961 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.620 -4.629 -0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.467 -5.966 -1.229 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.488 -3.390 -0.165 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.895 -3.566 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.159 -3.763 -2.622 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.219 -5.191 -2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.849 -4.105 -0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.317 -5.795 -0.351 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.900 -4.871 1.111 1.00 0.00 H new ATOM 338 N ARG A 25 -3.106 -6.567 1.357 1.00 0.00 N ATOM 339 CA ARG A 25 -1.953 -7.442 1.625 1.00 0.00 C ATOM 340 C ARG A 25 -2.182 -8.429 2.763 1.00 0.00 C ATOM 341 O ARG A 25 -1.666 -9.542 2.698 1.00 0.00 O ATOM 342 CB ARG A 25 -0.697 -6.588 1.915 1.00 0.00 C ATOM 343 CG ARG A 25 0.279 -6.554 0.730 1.00 0.00 C ATOM 344 CD ARG A 25 1.470 -7.473 1.030 1.00 0.00 C ATOM 345 NE ARG A 25 2.216 -7.852 -0.179 1.00 0.00 N ATOM 346 CZ ARG A 25 3.065 -8.870 -0.283 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.363 -9.633 0.746 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.621 -9.143 -1.436 1.00 0.00 N ATOM 0 H ARG A 25 -2.890 -5.575 1.459 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.808 -8.039 0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.002 -5.570 2.159 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.185 -6.986 2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.225 -6.878 -0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.625 -5.535 0.558 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.144 -6.972 1.725 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.111 -8.374 1.528 1.00 0.00 H new ATOM 0 HE ARG A 25 2.069 -7.283 -1.013 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.939 -9.451 1.656 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.018 -10.407 0.634 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.403 -8.575 -2.255 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.272 -9.924 -1.516 1.00 0.00 H new ATOM 362 N HIS A 26 -2.936 -8.044 3.790 1.00 0.00 N ATOM 363 CA HIS A 26 -3.287 -8.863 4.945 1.00 0.00 C ATOM 364 C HIS A 26 -4.353 -9.885 4.560 1.00 0.00 C ATOM 365 O HIS A 26 -4.143 -11.084 4.746 1.00 0.00 O ATOM 366 CB HIS A 26 -3.751 -7.962 6.097 1.00 0.00 C ATOM 367 CG HIS A 26 -3.746 -8.675 7.419 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.628 -8.967 8.166 1.00 0.00 N ATOM 369 CD2 HIS A 26 -4.833 -9.166 8.088 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.035 -9.633 9.263 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.367 -9.776 9.260 1.00 0.00 N ATOM 0 H HIS A 26 -3.337 -7.108 3.841 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.410 -9.415 5.283 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.102 -7.089 6.156 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.757 -7.598 5.887 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.863 -9.096 7.771 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.379 -10.001 10.038 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -4.932 -10.239 9.972 1.00 0.00 H new ATOM 378 N TYR A 27 -5.463 -9.425 3.962 1.00 0.00 N ATOM 379 CA TYR A 27 -6.500 -10.276 3.396 1.00 0.00 C ATOM 380 C TYR A 27 -5.920 -11.317 2.453 1.00 0.00 C ATOM 381 O TYR A 27 -6.184 -12.494 2.641 1.00 0.00 O ATOM 382 CB TYR A 27 -7.567 -9.464 2.646 1.00 0.00 C ATOM 383 CG TYR A 27 -8.912 -9.457 3.330 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.654 -10.651 3.406 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.428 -8.267 3.874 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.915 -10.656 4.023 1.00 0.00 C ATOM 387 CE2 TYR A 27 -10.688 -8.268 4.498 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.427 -9.465 4.577 1.00 0.00 C ATOM 389 OH TYR A 27 -12.628 -9.489 5.224 1.00 0.00 O ATOM 0 H TYR A 27 -5.661 -8.429 3.861 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.969 -10.779 4.242 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.219 -8.437 2.536 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.682 -9.871 1.641 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.253 -11.563 2.990 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.857 -7.353 3.812 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.491 -11.569 4.073 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.088 -7.355 4.915 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.842 -8.590 5.550 1.00 0.00 H new ATOM 399 N ILE A 28 -5.118 -10.907 1.458 1.00 0.00 N ATOM 400 CA ILE A 28 -4.496 -11.850 0.530 1.00 0.00 C ATOM 401 C ILE A 28 -3.652 -12.870 1.283 1.00 0.00 C ATOM 402 O ILE A 28 -3.772 -14.053 1.000 1.00 0.00 O ATOM 403 CB ILE A 28 -3.708 -11.110 -0.575 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.164 -11.577 -1.971 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.172 -11.177 -0.450 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.743 -10.600 -3.078 1.00 0.00 C ATOM 0 H ILE A 28 -4.888 -9.929 1.280 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.281 -12.408 0.020 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.951 -10.057 -0.435 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.743 -12.561 -2.178 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.248 -11.686 -1.979 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.716 -10.627 -1.273 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.864 -10.734 0.497 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.849 -12.217 -0.486 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.087 -10.973 -4.043 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.186 -9.622 -2.888 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.657 -10.510 -3.090 1.00 0.00 H new ATOM 417 N ASN A 29 -2.848 -12.437 2.263 1.00 0.00 N ATOM 418 CA ASN A 29 -2.052 -13.336 3.100 1.00 0.00 C ATOM 419 C ASN A 29 -2.927 -14.324 3.874 1.00 0.00 C ATOM 420 O ASN A 29 -2.524 -15.459 4.074 1.00 0.00 O ATOM 421 CB ASN A 29 -1.163 -12.549 4.081 1.00 0.00 C ATOM 422 CG ASN A 29 0.320 -12.759 3.834 1.00 0.00 C ATOM 423 OD1 ASN A 29 0.816 -13.860 3.651 1.00 0.00 O ATOM 424 ND2 ASN A 29 1.086 -11.689 3.848 1.00 0.00 N ATOM 0 H ASN A 29 -2.733 -11.451 2.496 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.414 -13.904 2.423 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.393 -11.487 3.999 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.402 -12.849 5.101 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.092 -11.780 3.706 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.674 -10.769 4.001 1.00 0.00 H new ATOM 431 N LEU A 30 -4.117 -13.907 4.290 1.00 0.00 N ATOM 432 CA LEU A 30 -5.109 -14.764 4.939 1.00 0.00 C ATOM 433 C LEU A 30 -5.749 -15.711 3.932 1.00 0.00 C ATOM 434 O LEU A 30 -5.583 -16.907 4.068 1.00 0.00 O ATOM 435 CB LEU A 30 -6.128 -13.872 5.657 1.00 0.00 C ATOM 436 CG LEU A 30 -5.758 -13.707 7.146 1.00 0.00 C ATOM 437 CD1 LEU A 30 -5.928 -12.253 7.589 1.00 0.00 C ATOM 438 CD2 LEU A 30 -6.534 -14.702 8.040 1.00 0.00 C ATOM 0 H LEU A 30 -4.429 -12.942 4.184 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.633 -15.403 5.683 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.165 -12.894 5.176 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.124 -14.307 5.571 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.703 -13.955 7.266 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.662 -12.160 8.642 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.278 -11.613 6.992 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.965 -11.949 7.449 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.247 -14.556 9.081 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.605 -14.530 7.931 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.298 -15.723 7.739 1.00 0.00 H new ATOM 450 N ILE A 31 -6.423 -15.195 2.901 1.00 0.00 N ATOM 451 CA ILE A 31 -7.080 -15.985 1.857 1.00 0.00 C ATOM 452 C ILE A 31 -6.083 -16.968 1.222 1.00 0.00 C ATOM 453 O ILE A 31 -6.385 -18.151 1.111 1.00 0.00 O ATOM 454 CB ILE A 31 -7.763 -15.050 0.827 1.00 0.00 C ATOM 455 CG1 ILE A 31 -8.825 -14.122 1.467 1.00 0.00 C ATOM 456 CG2 ILE A 31 -8.389 -15.832 -0.347 1.00 0.00 C ATOM 457 CD1 ILE A 31 -10.080 -14.813 2.029 1.00 0.00 C ATOM 0 H ILE A 31 -6.530 -14.190 2.766 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.871 -16.592 2.297 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.963 -14.421 0.437 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -8.351 -13.564 2.274 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -9.140 -13.395 0.719 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.855 -15.134 -1.042 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -7.612 -16.395 -0.865 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -9.142 -16.521 0.035 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -10.750 -14.064 2.451 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -10.591 -15.347 1.228 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -9.789 -15.519 2.807 1.00 0.00 H new ATOM 468 N THR A 32 -4.853 -16.546 0.887 1.00 0.00 N ATOM 469 CA THR A 32 -3.828 -17.447 0.342 1.00 0.00 C ATOM 470 C THR A 32 -3.388 -18.515 1.349 1.00 0.00 C ATOM 471 O THR A 32 -3.213 -19.669 0.961 1.00 0.00 O ATOM 472 CB THR A 32 -2.613 -16.656 -0.198 1.00 0.00 C ATOM 473 OG1 THR A 32 -1.925 -17.420 -1.157 1.00 0.00 O ATOM 474 CG2 THR A 32 -1.574 -16.261 0.849 1.00 0.00 C ATOM 0 H THR A 32 -4.544 -15.579 0.986 1.00 0.00 H new ATOM 0 HA THR A 32 -4.289 -17.973 -0.494 1.00 0.00 H new ATOM 0 HB THR A 32 -3.053 -15.744 -0.602 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.159 -16.910 -1.493 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.764 -15.711 0.369 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.041 -15.631 1.606 1.00 0.00 H new ATOM 0 HG23 THR A 32 -1.174 -17.158 1.321 1.00 0.00 H new ATOM 482 N ARG A 33 -3.224 -18.146 2.631 1.00 0.00 N ATOM 483 CA ARG A 33 -2.870 -19.051 3.736 1.00 0.00 C ATOM 484 C ARG A 33 -4.105 -19.746 4.350 1.00 0.00 C ATOM 485 O ARG A 33 -4.031 -20.356 5.417 1.00 0.00 O ATOM 486 CB ARG A 33 -2.050 -18.283 4.791 1.00 0.00 C ATOM 487 CG ARG A 33 -1.187 -19.188 5.689 1.00 0.00 C ATOM 488 CD ARG A 33 -1.010 -18.606 7.095 1.00 0.00 C ATOM 489 NE ARG A 33 -0.089 -17.457 7.127 1.00 0.00 N ATOM 490 CZ ARG A 33 0.285 -16.777 8.203 1.00 0.00 C ATOM 491 NH1 ARG A 33 -0.175 -17.076 9.396 1.00 0.00 N ATOM 492 NH2 ARG A 33 1.139 -15.785 8.092 1.00 0.00 N ATOM 0 H ARG A 33 -3.338 -17.179 2.935 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.254 -19.855 3.334 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.403 -17.567 4.284 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -2.731 -17.708 5.418 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.649 -20.173 5.760 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.209 -19.327 5.229 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.982 -18.297 7.480 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.636 -19.384 7.761 1.00 0.00 H new ATOM 0 HE ARG A 33 0.300 -17.154 6.234 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.835 -17.846 9.510 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.127 -16.539 10.209 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.516 -15.536 7.177 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.425 -15.263 8.920 1.00 0.00 H new ATOM 506 N GLN A 34 -5.249 -19.673 3.670 1.00 0.00 N ATOM 507 CA GLN A 34 -6.524 -20.257 4.097 1.00 0.00 C ATOM 508 C GLN A 34 -7.337 -20.725 2.879 1.00 0.00 C ATOM 509 O GLN A 34 -8.548 -20.557 2.809 1.00 0.00 O ATOM 510 CB GLN A 34 -7.281 -19.262 5.005 1.00 0.00 C ATOM 511 CG GLN A 34 -8.094 -19.948 6.116 1.00 0.00 C ATOM 512 CD GLN A 34 -9.139 -20.947 5.626 1.00 0.00 C ATOM 513 OE1 GLN A 34 -10.296 -20.624 5.396 1.00 0.00 O ATOM 514 NE2 GLN A 34 -8.785 -22.213 5.505 1.00 0.00 N ATOM 0 H GLN A 34 -5.318 -19.189 2.775 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.344 -21.149 4.697 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -6.564 -18.578 5.459 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.952 -18.660 4.392 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -7.405 -20.464 6.784 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -8.595 -19.180 6.706 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.823 -22.494 5.694 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.474 -22.910 5.222 1.00 0.00 H new ATOM 523 N ARG A 35 -6.656 -21.300 1.877 1.00 0.00 N ATOM 524 CA ARG A 35 -7.315 -21.838 0.686 1.00 0.00 C ATOM 525 C ARG A 35 -6.445 -22.901 0.010 1.00 0.00 C ATOM 526 O ARG A 35 -5.796 -23.685 0.695 1.00 0.00 O ATOM 527 CB ARG A 35 -7.718 -20.662 -0.226 1.00 0.00 C ATOM 528 CG ARG A 35 -8.997 -20.948 -1.030 1.00 0.00 C ATOM 529 CD ARG A 35 -10.123 -20.008 -0.586 1.00 0.00 C ATOM 530 NE ARG A 35 -11.275 -20.090 -1.498 1.00 0.00 N ATOM 531 CZ ARG A 35 -12.239 -20.999 -1.492 1.00 0.00 C ATOM 532 NH1 ARG A 35 -12.289 -21.955 -0.586 1.00 0.00 N ATOM 533 NH2 ARG A 35 -13.178 -20.966 -2.407 1.00 0.00 N ATOM 0 H ARG A 35 -5.641 -21.403 1.872 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.231 -22.366 0.951 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.868 -19.770 0.382 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.901 -20.445 -0.915 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.803 -20.817 -2.095 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.301 -21.985 -0.886 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.437 -20.265 0.425 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.753 -18.983 -0.554 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.338 -19.367 -2.214 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.572 -22.010 0.138 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -13.044 -22.640 -0.609 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -13.166 -20.240 -3.124 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -13.920 -21.666 -2.402 1.00 0.00 H new ATOM 547 N TYR A 36 -6.446 -22.912 -1.324 1.00 0.00 N ATOM 548 CA TYR A 36 -5.545 -23.650 -2.210 1.00 0.00 C ATOM 549 C TYR A 36 -4.085 -23.672 -1.713 1.00 0.00 C ATOM 550 O TYR A 36 -3.394 -24.675 -1.806 1.00 0.00 O ATOM 551 CB TYR A 36 -5.664 -23.029 -3.615 1.00 0.00 C ATOM 552 CG TYR A 36 -5.012 -21.659 -3.758 1.00 0.00 C ATOM 553 CD1 TYR A 36 -5.718 -20.474 -3.461 1.00 0.00 C ATOM 554 CD2 TYR A 36 -3.657 -21.577 -4.149 1.00 0.00 C ATOM 555 CE1 TYR A 36 -5.080 -19.221 -3.543 1.00 0.00 C ATOM 556 CE2 TYR A 36 -3.014 -20.330 -4.229 1.00 0.00 C ATOM 557 CZ TYR A 36 -3.724 -19.148 -3.944 1.00 0.00 C ATOM 558 OH TYR A 36 -3.111 -17.949 -4.122 1.00 0.00 O ATOM 0 H TYR A 36 -7.126 -22.365 -1.852 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.843 -24.698 -2.229 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.214 -23.709 -4.338 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.720 -22.944 -3.872 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.756 -20.528 -3.168 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.112 -22.478 -4.388 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.623 -18.319 -3.301 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.972 -20.278 -4.510 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.686 -17.671 -3.284 1.00 0.00 H new HETATM 568 N NH2 A 37 -3.576 -22.583 -1.139 1.00 0.00 N TER 571 NH2 A 37