USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 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 29 THR OG1 : rot 89:sc= 1.23 USER MOD Set 1.2: A 31 THR OG1 : rot 2:sc= 1.46 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -47:sc= 0.511 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 158:sc= -0.0313 (180deg=-0.635) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.05 K(o=-1.1,f=-6.2!) USER MOD Single : A 27 HIS : no HD1:sc= 0.0818 K(o=0.082,f=-4.3!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 40:sc= 0.589 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0279 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 5.052 -0.393 -10.006 1.00 0.00 N ATOM 86 CA PRO A 9 6.365 -0.540 -10.641 1.00 0.00 C ATOM 87 C PRO A 9 7.512 -0.297 -9.666 1.00 0.00 C ATOM 88 O PRO A 9 7.443 0.596 -8.821 1.00 0.00 O ATOM 89 CB PRO A 9 6.354 0.536 -11.731 1.00 0.00 C ATOM 90 CG PRO A 9 5.389 1.560 -11.242 1.00 0.00 C ATOM 91 CD PRO A 9 4.338 0.806 -10.475 1.00 0.00 C ATOM 0 HA PRO A 9 6.523 -1.550 -11.020 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.346 0.964 -11.875 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.042 0.124 -12.691 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.886 2.292 -10.606 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.947 2.108 -12.074 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.949 1.393 -9.643 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.488 0.546 -11.107 1.00 0.00 H new ATOM 99 N TYR A 10 8.565 -1.098 -9.788 1.00 0.00 N ATOM 100 CA TYR A 10 9.726 -0.971 -8.915 1.00 0.00 C ATOM 101 C TYR A 10 10.076 0.495 -8.683 1.00 0.00 C ATOM 102 O TYR A 10 10.113 1.292 -9.619 1.00 0.00 O ATOM 103 CB TYR A 10 10.926 -1.705 -9.517 1.00 0.00 C ATOM 104 CG TYR A 10 12.260 -1.143 -9.082 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.569 -1.000 -7.735 1.00 0.00 C ATOM 106 CD2 TYR A 10 13.211 -0.754 -10.017 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.787 -0.486 -7.332 1.00 0.00 C ATOM 108 CE2 TYR A 10 14.432 -0.241 -9.623 1.00 0.00 C ATOM 109 CZ TYR A 10 14.715 -0.109 -8.279 1.00 0.00 C ATOM 110 OH TYR A 10 15.929 0.403 -7.883 1.00 0.00 O ATOM 0 H TYR A 10 8.638 -1.842 -10.482 1.00 0.00 H new ATOM 0 HA TYR A 10 9.477 -1.422 -7.954 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.876 -2.757 -9.237 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.860 -1.661 -10.604 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.845 -1.296 -6.990 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.992 -0.854 -11.070 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.011 -0.380 -6.281 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.161 0.055 -10.363 1.00 0.00 H new ATOM 0 HH TYR A 10 16.467 0.618 -8.673 1.00 0.00 H new ATOM 120 N GLY A 11 10.333 0.844 -7.426 1.00 0.00 N ATOM 121 CA GLY A 11 10.678 2.214 -7.092 1.00 0.00 C ATOM 122 C GLY A 11 9.506 2.982 -6.514 1.00 0.00 C ATOM 123 O GLY A 11 9.676 3.797 -5.608 1.00 0.00 O ATOM 0 H GLY A 11 10.308 0.203 -6.633 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.498 2.214 -6.374 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.037 2.723 -7.986 1.00 0.00 H new ATOM 127 N TRP A 12 8.314 2.724 -7.041 1.00 0.00 N ATOM 128 CA TRP A 12 7.109 3.399 -6.573 1.00 0.00 C ATOM 129 C TRP A 12 6.473 2.638 -5.416 1.00 0.00 C ATOM 130 O TRP A 12 6.538 1.410 -5.359 1.00 0.00 O ATOM 131 CB TRP A 12 6.105 3.545 -7.717 1.00 0.00 C ATOM 132 CG TRP A 12 6.449 4.646 -8.674 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.107 4.522 -9.865 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.156 6.039 -8.519 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.240 5.753 -10.459 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.664 6.701 -9.654 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.512 6.791 -7.533 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.548 8.077 -9.827 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.398 8.158 -7.706 1.00 0.00 C ATOM 140 CH2 TRP A 12 5.913 8.789 -8.846 1.00 0.00 C ATOM 0 H TRP A 12 8.156 2.052 -7.792 1.00 0.00 H new ATOM 0 HA TRP A 12 7.392 4.390 -6.219 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.048 2.603 -8.263 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.115 3.732 -7.300 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.469 3.592 -10.279 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.694 5.933 -11.355 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.111 6.313 -6.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 6.945 8.566 -10.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.904 8.749 -6.950 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.807 9.858 -8.953 1.00 0.00 H new ATOM 151 N GLU A 13 5.859 3.374 -4.495 1.00 0.00 N ATOM 152 CA GLU A 13 5.212 2.766 -3.338 1.00 0.00 C ATOM 153 C GLU A 13 3.972 3.555 -2.931 1.00 0.00 C ATOM 154 O GLU A 13 4.069 4.703 -2.496 1.00 0.00 O ATOM 155 CB GLU A 13 6.188 2.686 -2.163 1.00 0.00 C ATOM 156 CG GLU A 13 5.587 2.066 -0.913 1.00 0.00 C ATOM 157 CD GLU A 13 6.591 1.937 0.216 1.00 0.00 C ATOM 158 OE1 GLU A 13 7.185 2.966 0.602 1.00 0.00 O ATOM 159 OE2 GLU A 13 6.785 0.808 0.712 1.00 0.00 O ATOM 0 H GLU A 13 5.796 4.392 -4.527 1.00 0.00 H new ATOM 0 HA GLU A 13 4.905 1.757 -3.614 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.059 2.104 -2.464 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.542 3.690 -1.926 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.746 2.674 -0.579 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.191 1.080 -1.156 1.00 0.00 H new ATOM 166 N GLU A 14 2.806 2.932 -3.076 1.00 0.00 N ATOM 167 CA GLU A 14 1.547 3.577 -2.724 1.00 0.00 C ATOM 168 C GLU A 14 1.247 3.413 -1.237 1.00 0.00 C ATOM 169 O GLU A 14 1.205 2.296 -0.722 1.00 0.00 O ATOM 170 CB GLU A 14 0.401 2.995 -3.554 1.00 0.00 C ATOM 171 CG GLU A 14 0.206 1.500 -3.359 1.00 0.00 C ATOM 172 CD GLU A 14 -0.723 1.179 -2.205 1.00 0.00 C ATOM 173 OE1 GLU A 14 -1.880 1.648 -2.225 1.00 0.00 O ATOM 174 OE2 GLU A 14 -0.293 0.457 -1.280 1.00 0.00 O ATOM 0 H GLU A 14 2.708 1.982 -3.435 1.00 0.00 H new ATOM 0 HA GLU A 14 1.641 4.641 -2.942 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.523 3.510 -3.293 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.590 3.194 -4.609 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.196 1.067 -4.275 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.174 1.031 -3.183 1.00 0.00 H new ATOM 181 N ALA A 15 1.041 4.534 -0.553 1.00 0.00 N ATOM 182 CA ALA A 15 0.745 4.514 0.874 1.00 0.00 C ATOM 183 C ALA A 15 -0.459 5.394 1.196 1.00 0.00 C ATOM 184 O ALA A 15 -0.929 6.153 0.349 1.00 0.00 O ATOM 185 CB ALA A 15 1.959 4.966 1.671 1.00 0.00 C ATOM 0 H ALA A 15 1.074 5.467 -0.964 1.00 0.00 H new ATOM 0 HA ALA A 15 0.500 3.490 1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.724 4.946 2.735 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.795 4.296 1.472 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.229 5.980 1.378 1.00 0.00 H new ATOM 191 N TYR A 16 -0.953 5.285 2.424 1.00 0.00 N ATOM 192 CA TYR A 16 -2.104 6.068 2.857 1.00 0.00 C ATOM 193 C TYR A 16 -1.776 6.871 4.112 1.00 0.00 C ATOM 194 O TYR A 16 -0.896 6.499 4.890 1.00 0.00 O ATOM 195 CB TYR A 16 -3.300 5.151 3.123 1.00 0.00 C ATOM 196 CG TYR A 16 -3.660 4.270 1.948 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.941 3.113 1.676 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.722 4.594 1.112 1.00 0.00 C ATOM 199 CE1 TYR A 16 -3.267 2.306 0.603 1.00 0.00 C ATOM 200 CE2 TYR A 16 -5.055 3.792 0.038 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.325 2.649 -0.213 1.00 0.00 C ATOM 202 OH TYR A 16 -4.653 1.847 -1.281 1.00 0.00 O ATOM 0 H TYR A 16 -0.574 4.662 3.137 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.359 6.765 2.058 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.080 4.521 3.985 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.164 5.761 3.387 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.113 2.840 2.314 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.296 5.488 1.305 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.696 1.411 0.404 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.883 4.059 -0.602 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.841 1.616 -1.778 1.00 0.00 H new ATOM 212 N THR A 17 -2.490 7.976 4.303 1.00 0.00 N ATOM 213 CA THR A 17 -2.276 8.833 5.462 1.00 0.00 C ATOM 214 C THR A 17 -3.218 8.462 6.602 1.00 0.00 C ATOM 215 O THR A 17 -4.244 7.818 6.387 1.00 0.00 O ATOM 216 CB THR A 17 -2.478 10.318 5.107 1.00 0.00 C ATOM 217 OG1 THR A 17 -3.854 10.565 4.796 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.607 10.716 3.925 1.00 0.00 C ATOM 0 H THR A 17 -3.222 8.298 3.670 1.00 0.00 H new ATOM 0 HA THR A 17 -1.245 8.680 5.782 1.00 0.00 H new ATOM 0 HB THR A 17 -2.187 10.917 5.970 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.974 11.512 4.573 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.767 11.769 3.693 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.558 10.555 4.175 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.870 10.110 3.058 1.00 0.00 H new ATOM 226 N ALA A 18 -2.863 8.874 7.815 1.00 0.00 N ATOM 227 CA ALA A 18 -3.678 8.587 8.988 1.00 0.00 C ATOM 228 C ALA A 18 -5.158 8.816 8.698 1.00 0.00 C ATOM 229 O ALA A 18 -6.020 8.119 9.232 1.00 0.00 O ATOM 230 CB ALA A 18 -3.230 9.442 10.164 1.00 0.00 C ATOM 0 H ALA A 18 -2.016 9.408 8.010 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.544 7.536 9.245 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.848 9.217 11.034 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.187 9.226 10.394 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.334 10.496 9.908 1.00 0.00 H new ATOM 236 N ASP A 19 -5.444 9.798 7.850 1.00 0.00 N ATOM 237 CA ASP A 19 -6.820 10.119 7.489 1.00 0.00 C ATOM 238 C ASP A 19 -7.409 9.043 6.583 1.00 0.00 C ATOM 239 O ASP A 19 -8.561 8.642 6.746 1.00 0.00 O ATOM 240 CB ASP A 19 -6.883 11.480 6.793 1.00 0.00 C ATOM 241 CG ASP A 19 -8.205 11.708 6.087 1.00 0.00 C ATOM 242 OD1 ASP A 19 -9.222 11.909 6.783 1.00 0.00 O ATOM 243 OD2 ASP A 19 -8.222 11.686 4.838 1.00 0.00 O ATOM 0 H ASP A 19 -4.742 10.385 7.400 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.410 10.160 8.405 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.727 12.269 7.529 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.071 11.553 6.070 1.00 0.00 H new ATOM 248 N GLY A 20 -6.611 8.579 5.626 1.00 0.00 N ATOM 249 CA GLY A 20 -7.071 7.555 4.707 1.00 0.00 C ATOM 250 C GLY A 20 -6.647 7.825 3.277 1.00 0.00 C ATOM 251 O GLY A 20 -6.513 6.899 2.477 1.00 0.00 O ATOM 0 H GLY A 20 -5.653 8.895 5.471 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.681 6.587 5.022 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.158 7.491 4.754 1.00 0.00 H new ATOM 255 N ILE A 21 -6.436 9.097 2.955 1.00 0.00 N ATOM 256 CA ILE A 21 -6.026 9.486 1.611 1.00 0.00 C ATOM 257 C ILE A 21 -4.925 8.570 1.086 1.00 0.00 C ATOM 258 O ILE A 21 -4.176 7.974 1.860 1.00 0.00 O ATOM 259 CB ILE A 21 -5.527 10.943 1.575 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.624 11.893 2.060 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.080 11.314 0.169 1.00 0.00 C ATOM 262 CD1 ILE A 21 -6.137 13.304 2.302 1.00 0.00 C ATOM 0 H ILE A 21 -6.542 9.875 3.606 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.905 9.396 0.973 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.671 11.036 2.244 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.426 11.916 1.322 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.051 11.501 2.983 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.730 12.346 0.159 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.271 10.653 -0.142 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.919 11.209 -0.519 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.967 13.922 2.644 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -5.355 13.294 3.062 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.737 13.715 1.375 1.00 0.00 H new ATOM 274 N LYS A 22 -4.832 8.464 -0.235 1.00 0.00 N ATOM 275 CA LYS A 22 -3.822 7.623 -0.866 1.00 0.00 C ATOM 276 C LYS A 22 -2.941 8.443 -1.804 1.00 0.00 C ATOM 277 O LYS A 22 -3.438 9.234 -2.605 1.00 0.00 O ATOM 278 CB LYS A 22 -4.488 6.484 -1.641 1.00 0.00 C ATOM 279 CG LYS A 22 -3.499 5.525 -2.281 1.00 0.00 C ATOM 280 CD LYS A 22 -3.086 5.992 -3.667 1.00 0.00 C ATOM 281 CE LYS A 22 -4.003 5.429 -4.742 1.00 0.00 C ATOM 282 NZ LYS A 22 -5.154 6.333 -5.018 1.00 0.00 N ATOM 0 H LYS A 22 -5.444 8.950 -0.890 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.194 7.201 -0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.137 5.927 -0.965 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.125 6.908 -2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.616 5.436 -1.648 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.945 4.533 -2.348 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.105 7.081 -3.705 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.059 5.684 -3.865 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.435 5.274 -5.659 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.374 4.453 -4.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.534 6.132 -5.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.896 6.177 -4.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.836 7.322 -4.976 1.00 0.00 H new ATOM 296 N TYR A 23 -1.631 8.248 -1.698 1.00 0.00 N ATOM 297 CA TYR A 23 -0.681 8.970 -2.536 1.00 0.00 C ATOM 298 C TYR A 23 0.425 8.042 -3.030 1.00 0.00 C ATOM 299 O TYR A 23 0.655 6.974 -2.462 1.00 0.00 O ATOM 300 CB TYR A 23 -0.072 10.139 -1.761 1.00 0.00 C ATOM 301 CG TYR A 23 0.759 9.711 -0.572 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.158 9.378 0.636 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.144 9.640 -0.656 1.00 0.00 C ATOM 304 CE1 TYR A 23 0.912 8.987 1.725 1.00 0.00 C ATOM 305 CE2 TYR A 23 2.906 9.249 0.427 1.00 0.00 C ATOM 306 CZ TYR A 23 2.285 8.923 1.616 1.00 0.00 C ATOM 307 OH TYR A 23 3.041 8.534 2.698 1.00 0.00 O ATOM 0 H TYR A 23 -1.203 7.596 -1.040 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.219 9.357 -3.401 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.551 10.726 -2.436 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.874 10.793 -1.417 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.917 9.426 0.725 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.633 9.895 -1.585 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.429 8.733 2.657 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.982 9.199 0.344 1.00 0.00 H new ATOM 0 HH TYR A 23 3.990 8.541 2.453 1.00 0.00 H new ATOM 317 N PHE A 24 1.106 8.457 -4.093 1.00 0.00 N ATOM 318 CA PHE A 24 2.187 7.664 -4.666 1.00 0.00 C ATOM 319 C PHE A 24 3.541 8.311 -4.389 1.00 0.00 C ATOM 320 O PHE A 24 3.768 9.472 -4.731 1.00 0.00 O ATOM 321 CB PHE A 24 1.986 7.502 -6.174 1.00 0.00 C ATOM 322 CG PHE A 24 0.718 6.784 -6.536 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.510 7.413 -6.408 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.753 5.481 -7.004 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.679 6.754 -6.739 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.412 4.817 -7.338 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.630 5.455 -7.206 1.00 0.00 C ATOM 0 H PHE A 24 0.928 9.338 -4.575 1.00 0.00 H new ATOM 0 HA PHE A 24 2.170 6.680 -4.197 1.00 0.00 H new ATOM 0 HB2 PHE A 24 1.982 8.487 -6.640 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.834 6.957 -6.589 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.554 8.429 -6.046 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.703 4.978 -7.109 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.630 7.254 -6.633 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.370 3.801 -7.702 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.542 4.939 -7.467 1.00 0.00 H new ATOM 337 N ILE A 25 4.436 7.552 -3.766 1.00 0.00 N ATOM 338 CA ILE A 25 5.768 8.050 -3.443 1.00 0.00 C ATOM 339 C ILE A 25 6.849 7.172 -4.065 1.00 0.00 C ATOM 340 O ILE A 25 6.738 5.947 -4.076 1.00 0.00 O ATOM 341 CB ILE A 25 5.990 8.116 -1.921 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.357 8.729 -1.609 1.00 0.00 C ATOM 343 CG2 ILE A 25 5.873 6.729 -1.307 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.531 9.110 -0.155 1.00 0.00 C ATOM 0 H ILE A 25 4.263 6.590 -3.475 1.00 0.00 H new ATOM 0 HA ILE A 25 5.838 9.056 -3.857 1.00 0.00 H new ATOM 0 HB ILE A 25 5.219 8.751 -1.484 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.136 8.019 -1.886 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.499 9.615 -2.228 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.033 6.793 -0.231 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.879 6.327 -1.503 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.623 6.072 -1.747 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.523 9.538 -0.007 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.774 9.844 0.122 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.422 8.223 0.469 1.00 0.00 H new ATOM 356 N ASN A 26 7.895 7.809 -4.582 1.00 0.00 N ATOM 357 CA ASN A 26 8.998 7.087 -5.205 1.00 0.00 C ATOM 358 C ASN A 26 10.245 7.136 -4.329 1.00 0.00 C ATOM 359 O ASN A 26 10.968 8.133 -4.315 1.00 0.00 O ATOM 360 CB ASN A 26 9.306 7.675 -6.584 1.00 0.00 C ATOM 361 CG ASN A 26 10.078 6.711 -7.464 1.00 0.00 C ATOM 362 OD1 ASN A 26 10.946 5.978 -6.989 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.765 6.709 -8.755 1.00 0.00 N ATOM 0 H ASN A 26 8.002 8.823 -4.582 1.00 0.00 H new ATOM 0 HA ASN A 26 8.698 6.045 -5.320 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.372 7.945 -7.078 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.881 8.593 -6.464 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.251 6.083 -9.397 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.039 7.334 -9.105 1.00 0.00 H new ATOM 370 N HIS A 27 10.492 6.054 -3.598 1.00 0.00 N ATOM 371 CA HIS A 27 11.653 5.973 -2.719 1.00 0.00 C ATOM 372 C HIS A 27 12.938 6.271 -3.487 1.00 0.00 C ATOM 373 O HIS A 27 13.830 6.954 -2.983 1.00 0.00 O ATOM 374 CB HIS A 27 11.739 4.588 -2.078 1.00 0.00 C ATOM 375 CG HIS A 27 10.930 4.457 -0.824 1.00 0.00 C ATOM 376 ND1 HIS A 27 11.066 5.309 0.252 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.970 3.568 -0.478 1.00 0.00 C ATOM 378 CE1 HIS A 27 10.226 4.949 1.205 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.549 3.895 0.787 1.00 0.00 N ATOM 0 H HIS A 27 9.904 5.221 -3.597 1.00 0.00 H new ATOM 0 HA HIS A 27 11.536 6.721 -1.935 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.402 3.842 -2.798 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.782 4.365 -1.853 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.603 2.753 -1.084 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.112 5.434 2.163 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.830 3.404 1.318 1.00 0.00 H new ATOM 387 N VAL A 28 13.025 5.754 -4.708 1.00 0.00 N ATOM 388 CA VAL A 28 14.200 5.965 -5.545 1.00 0.00 C ATOM 389 C VAL A 28 14.629 7.428 -5.531 1.00 0.00 C ATOM 390 O VAL A 28 15.818 7.738 -5.442 1.00 0.00 O ATOM 391 CB VAL A 28 13.938 5.532 -7.000 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.161 5.796 -7.865 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.541 4.065 -7.055 1.00 0.00 C ATOM 0 H VAL A 28 12.296 5.186 -5.140 1.00 0.00 H new ATOM 0 HA VAL A 28 14.999 5.351 -5.129 1.00 0.00 H new ATOM 0 HB VAL A 28 13.111 6.123 -7.394 1.00 0.00 H new ATOM 0 HG11 VAL A 28 14.957 5.484 -8.889 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.394 6.861 -7.850 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.010 5.233 -7.477 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.360 3.776 -8.090 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.345 3.455 -6.643 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.634 3.912 -6.471 1.00 0.00 H new ATOM 403 N THR A 29 13.653 8.326 -5.620 1.00 0.00 N ATOM 404 CA THR A 29 13.929 9.757 -5.618 1.00 0.00 C ATOM 405 C THR A 29 13.114 10.473 -4.547 1.00 0.00 C ATOM 406 O THR A 29 12.866 11.675 -4.643 1.00 0.00 O ATOM 407 CB THR A 29 13.622 10.390 -6.988 1.00 0.00 C ATOM 408 OG1 THR A 29 12.341 9.952 -7.455 1.00 0.00 O ATOM 409 CG2 THR A 29 14.691 10.022 -8.006 1.00 0.00 C ATOM 0 H THR A 29 12.664 8.087 -5.694 1.00 0.00 H new ATOM 0 HA THR A 29 14.991 9.873 -5.401 1.00 0.00 H new ATOM 0 HB THR A 29 13.614 11.473 -6.869 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.647 10.560 -7.124 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.453 10.480 -8.966 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.660 10.383 -7.662 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.727 8.939 -8.120 1.00 0.00 H new ATOM 417 N GLN A 30 12.701 9.727 -3.527 1.00 0.00 N ATOM 418 CA GLN A 30 11.914 10.292 -2.437 1.00 0.00 C ATOM 419 C GLN A 30 10.957 11.362 -2.955 1.00 0.00 C ATOM 420 O GLN A 30 10.821 12.430 -2.357 1.00 0.00 O ATOM 421 CB GLN A 30 12.834 10.887 -1.370 1.00 0.00 C ATOM 422 CG GLN A 30 13.266 9.885 -0.312 1.00 0.00 C ATOM 423 CD GLN A 30 14.367 10.419 0.583 1.00 0.00 C ATOM 424 OE1 GLN A 30 14.100 10.986 1.643 1.00 0.00 O ATOM 425 NE2 GLN A 30 15.613 10.241 0.161 1.00 0.00 N ATOM 0 H GLN A 30 12.898 8.731 -3.433 1.00 0.00 H new ATOM 0 HA GLN A 30 11.326 9.489 -1.992 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.721 11.297 -1.854 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.323 11.718 -0.884 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.405 9.614 0.299 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.610 8.973 -0.800 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.789 9.766 -0.724 1.00 0.00 H new ATOM 0 HE22 GLN A 30 16.395 10.580 0.722 1.00 0.00 H new ATOM 434 N THR A 31 10.296 11.068 -4.070 1.00 0.00 N ATOM 435 CA THR A 31 9.354 12.005 -4.669 1.00 0.00 C ATOM 436 C THR A 31 7.923 11.692 -4.245 1.00 0.00 C ATOM 437 O THR A 31 7.501 10.536 -4.250 1.00 0.00 O ATOM 438 CB THR A 31 9.438 11.981 -6.207 1.00 0.00 C ATOM 439 OG1 THR A 31 10.807 12.027 -6.623 1.00 0.00 O ATOM 440 CG2 THR A 31 8.680 13.154 -6.809 1.00 0.00 C ATOM 0 H THR A 31 10.396 10.188 -4.577 1.00 0.00 H new ATOM 0 HA THR A 31 9.627 12.998 -4.313 1.00 0.00 H new ATOM 0 HB THR A 31 8.982 11.056 -6.559 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.388 12.039 -5.834 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.754 13.116 -7.896 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.632 13.100 -6.514 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.110 14.089 -6.449 1.00 0.00 H new ATOM 448 N THR A 32 7.179 12.731 -3.878 1.00 0.00 N ATOM 449 CA THR A 32 5.796 12.567 -3.450 1.00 0.00 C ATOM 450 C THR A 32 4.831 13.162 -4.470 1.00 0.00 C ATOM 451 O THR A 32 4.819 14.373 -4.694 1.00 0.00 O ATOM 452 CB THR A 32 5.549 13.228 -2.081 1.00 0.00 C ATOM 453 OG1 THR A 32 5.840 14.628 -2.152 1.00 0.00 O ATOM 454 CG2 THR A 32 6.408 12.580 -1.005 1.00 0.00 C ATOM 0 H THR A 32 7.512 13.695 -3.869 1.00 0.00 H new ATOM 0 HA THR A 32 5.617 11.495 -3.365 1.00 0.00 H new ATOM 0 HB THR A 32 4.500 13.089 -1.820 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.513 14.987 -3.003 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.217 13.063 -0.047 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.163 11.520 -0.933 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.461 12.692 -1.264 1.00 0.00 H new ATOM 462 N SER A 33 4.023 12.304 -5.084 1.00 0.00 N ATOM 463 CA SER A 33 3.057 12.745 -6.083 1.00 0.00 C ATOM 464 C SER A 33 1.804 11.876 -6.047 1.00 0.00 C ATOM 465 O SER A 33 1.832 10.747 -5.557 1.00 0.00 O ATOM 466 CB SER A 33 3.680 12.705 -7.480 1.00 0.00 C ATOM 467 OG SER A 33 4.918 13.393 -7.506 1.00 0.00 O ATOM 0 H SER A 33 4.018 11.299 -4.907 1.00 0.00 H new ATOM 0 HA SER A 33 2.773 13.771 -5.850 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.829 11.669 -7.785 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.996 13.154 -8.200 1.00 0.00 H new ATOM 0 HG SER A 33 5.296 13.352 -8.409 1.00 0.00 H new ATOM 473 N TRP A 34 0.706 12.410 -6.569 1.00 0.00 N ATOM 474 CA TRP A 34 -0.559 11.684 -6.598 1.00 0.00 C ATOM 475 C TRP A 34 -0.969 11.361 -8.030 1.00 0.00 C ATOM 476 O TRP A 34 -1.587 12.183 -8.708 1.00 0.00 O ATOM 477 CB TRP A 34 -1.655 12.500 -5.911 1.00 0.00 C ATOM 478 CG TRP A 34 -1.139 13.390 -4.822 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.290 14.451 -4.963 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.437 13.296 -3.425 1.00 0.00 C ATOM 481 NE1 TRP A 34 -0.042 15.021 -3.738 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.735 14.332 -2.778 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.230 12.439 -2.657 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.802 14.531 -1.402 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.296 12.638 -1.291 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.587 13.677 -0.675 1.00 0.00 C ATOM 0 H TRP A 34 0.666 13.343 -6.978 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.423 10.746 -6.059 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.166 13.109 -6.657 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.397 11.819 -5.493 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.125 14.792 -5.900 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.561 15.827 -3.570 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.781 11.636 -3.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.254 15.330 -0.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.905 11.981 -0.688 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.661 13.807 0.395 1.00 0.00 H new ATOM 497 N ILE A 35 -0.623 10.161 -8.484 1.00 0.00 N ATOM 498 CA ILE A 35 -0.958 9.731 -9.836 1.00 0.00 C ATOM 499 C ILE A 35 -0.918 8.212 -9.955 1.00 0.00 C ATOM 500 O ILE A 35 -0.694 7.506 -8.971 1.00 0.00 O ATOM 501 CB ILE A 35 0.002 10.342 -10.875 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.450 10.223 -10.395 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.358 11.797 -11.137 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.129 8.945 -10.834 1.00 0.00 C ATOM 0 H ILE A 35 -0.111 9.470 -7.936 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.970 10.082 -10.038 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.097 9.790 -11.810 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.019 11.074 -10.769 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.469 10.280 -9.307 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.329 12.215 -11.873 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.378 11.857 -11.517 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.283 12.363 -10.209 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.152 8.929 -10.458 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.583 8.089 -10.438 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.142 8.895 -11.923 1.00 0.00 H new ATOM 516 N HIS A 36 -1.135 7.713 -11.168 1.00 0.00 N ATOM 517 CA HIS A 36 -1.122 6.275 -11.417 1.00 0.00 C ATOM 518 C HIS A 36 0.002 5.901 -12.379 1.00 0.00 C ATOM 519 O HIS A 36 -0.180 5.853 -13.596 1.00 0.00 O ATOM 520 CB HIS A 36 -2.467 5.822 -11.985 1.00 0.00 C ATOM 521 CG HIS A 36 -2.772 4.379 -11.724 1.00 0.00 C ATOM 522 ND1 HIS A 36 -3.106 3.895 -10.477 1.00 0.00 N ATOM 523 CD2 HIS A 36 -2.794 3.314 -12.558 1.00 0.00 C ATOM 524 CE1 HIS A 36 -3.318 2.593 -10.555 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.136 2.216 -11.808 1.00 0.00 N ATOM 0 H HIS A 36 -1.322 8.282 -11.993 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.948 5.768 -10.468 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.259 6.436 -11.555 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.476 5.998 -13.061 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -2.582 3.325 -13.617 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.593 1.947 -9.734 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.234 1.264 -12.161 1.00 0.00 H new ATOM 533 N PRO A 37 1.192 5.630 -11.823 1.00 0.00 N ATOM 534 CA PRO A 37 2.368 5.256 -12.614 1.00 0.00 C ATOM 535 C PRO A 37 2.232 3.870 -13.235 1.00 0.00 C ATOM 536 O PRO A 37 3.123 3.408 -13.949 1.00 0.00 O ATOM 537 CB PRO A 37 3.505 5.274 -11.589 1.00 0.00 C ATOM 538 CG PRO A 37 2.838 5.028 -10.280 1.00 0.00 C ATOM 539 CD PRO A 37 1.481 5.668 -10.380 1.00 0.00 C ATOM 0 HA PRO A 37 2.524 5.930 -13.456 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.246 4.505 -11.806 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.027 6.231 -11.594 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.752 3.960 -10.081 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.414 5.460 -9.461 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.734 5.119 -9.806 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.489 6.689 -9.998 1.00 0.00 H new