USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=10 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 26 ASN : amide:sc= 0.704 K(o=2.8,f=-4.5!) USER MOD Set 1.2: A 29 THR OG1 : rot -70:sc= 1.22 USER MOD Set 1.3: A 31 THR OG1 : rot 20:sc= 0.861 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -58:sc= 1.1 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 159:sc= -0.0385 (180deg=-0.619) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.04 K(o=-0.04,f=-1.8!) USER MOD Single : A 32 THR OG1 : rot 41:sc= 0.537 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0597 USER MOD Single : A 36 HIS : no HE2:sc= 0.00543 X(o=0.0054,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 5.002 -0.242 -10.130 1.00 0.00 N ATOM 86 CA PRO A 9 6.321 -0.485 -10.720 1.00 0.00 C ATOM 87 C PRO A 9 7.436 -0.450 -9.680 1.00 0.00 C ATOM 88 O PRO A 9 7.323 0.226 -8.657 1.00 0.00 O ATOM 89 CB PRO A 9 6.482 0.666 -11.716 1.00 0.00 C ATOM 90 CG PRO A 9 5.610 1.751 -11.186 1.00 0.00 C ATOM 91 CD PRO A 9 4.446 1.063 -10.529 1.00 0.00 C ATOM 0 HA PRO A 9 6.388 -1.473 -11.176 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.521 0.990 -11.782 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.177 0.367 -12.719 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.150 2.372 -10.471 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.273 2.408 -11.988 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.081 1.624 -9.669 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.607 0.949 -11.215 1.00 0.00 H new ATOM 99 N TYR A 10 8.513 -1.180 -9.949 1.00 0.00 N ATOM 100 CA TYR A 10 9.648 -1.233 -9.035 1.00 0.00 C ATOM 101 C TYR A 10 10.149 0.170 -8.706 1.00 0.00 C ATOM 102 O TYR A 10 10.532 0.929 -9.596 1.00 0.00 O ATOM 103 CB TYR A 10 10.781 -2.062 -9.644 1.00 0.00 C ATOM 104 CG TYR A 10 12.134 -1.776 -9.034 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.946 -0.767 -9.537 1.00 0.00 C ATOM 106 CD2 TYR A 10 12.601 -2.515 -7.954 1.00 0.00 C ATOM 107 CE1 TYR A 10 14.184 -0.504 -8.983 1.00 0.00 C ATOM 108 CE2 TYR A 10 13.837 -2.258 -7.393 1.00 0.00 C ATOM 109 CZ TYR A 10 14.625 -1.252 -7.911 1.00 0.00 C ATOM 110 OH TYR A 10 15.857 -0.991 -7.356 1.00 0.00 O ATOM 0 H TYR A 10 8.624 -1.743 -10.792 1.00 0.00 H new ATOM 0 HA TYR A 10 9.316 -1.706 -8.111 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.552 -3.121 -9.521 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.826 -1.868 -10.716 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.604 -0.178 -10.375 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.987 -3.304 -7.546 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.803 0.283 -9.387 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.184 -2.842 -6.553 1.00 0.00 H new ATOM 0 HH TYR A 10 16.016 -1.606 -6.609 1.00 0.00 H new ATOM 120 N GLY A 11 10.143 0.507 -7.420 1.00 0.00 N ATOM 121 CA GLY A 11 10.599 1.817 -6.995 1.00 0.00 C ATOM 122 C GLY A 11 9.485 2.653 -6.397 1.00 0.00 C ATOM 123 O GLY A 11 9.693 3.365 -5.414 1.00 0.00 O ATOM 0 H GLY A 11 9.831 -0.104 -6.665 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.396 1.700 -6.260 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.027 2.344 -7.848 1.00 0.00 H new ATOM 127 N TRP A 12 8.300 2.568 -6.990 1.00 0.00 N ATOM 128 CA TRP A 12 7.149 3.324 -6.510 1.00 0.00 C ATOM 129 C TRP A 12 6.433 2.575 -5.392 1.00 0.00 C ATOM 130 O TRP A 12 6.525 1.351 -5.295 1.00 0.00 O ATOM 131 CB TRP A 12 6.178 3.598 -7.660 1.00 0.00 C ATOM 132 CG TRP A 12 6.651 4.670 -8.594 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.398 4.501 -9.725 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.411 6.077 -8.477 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.637 5.717 -10.317 1.00 0.00 N ATOM 136 CE2 TRP A 12 7.041 6.700 -9.571 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.723 6.870 -7.554 1.00 0.00 C ATOM 138 CZ2 TRP A 12 7.004 8.078 -9.766 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.687 8.238 -7.749 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.324 8.831 -8.847 1.00 0.00 C ATOM 0 H TRP A 12 8.111 1.983 -7.804 1.00 0.00 H new ATOM 0 HA TRP A 12 7.509 4.273 -6.113 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.024 2.678 -8.223 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.211 3.886 -7.248 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.749 3.551 -10.099 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.171 5.865 -11.173 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.229 6.422 -6.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.494 8.537 -10.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 5.158 8.861 -7.042 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.278 9.903 -8.971 1.00 0.00 H new ATOM 151 N GLU A 13 5.720 3.317 -4.550 1.00 0.00 N ATOM 152 CA GLU A 13 4.990 2.720 -3.438 1.00 0.00 C ATOM 153 C GLU A 13 3.798 3.588 -3.042 1.00 0.00 C ATOM 154 O GLU A 13 3.955 4.765 -2.721 1.00 0.00 O ATOM 155 CB GLU A 13 5.916 2.527 -2.235 1.00 0.00 C ATOM 156 CG GLU A 13 5.250 1.832 -1.059 1.00 0.00 C ATOM 157 CD GLU A 13 5.345 0.321 -1.145 1.00 0.00 C ATOM 158 OE1 GLU A 13 6.470 -0.209 -1.033 1.00 0.00 O ATOM 159 OE2 GLU A 13 4.295 -0.331 -1.323 1.00 0.00 O ATOM 0 H GLU A 13 5.633 4.331 -4.617 1.00 0.00 H new ATOM 0 HA GLU A 13 4.619 1.747 -3.761 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.784 1.946 -2.545 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.283 3.500 -1.910 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.714 2.169 -0.132 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.201 2.125 -1.015 1.00 0.00 H new ATOM 166 N GLU A 14 2.608 2.996 -3.068 1.00 0.00 N ATOM 167 CA GLU A 14 1.390 3.715 -2.714 1.00 0.00 C ATOM 168 C GLU A 14 1.106 3.600 -1.219 1.00 0.00 C ATOM 169 O GLU A 14 0.827 2.514 -0.711 1.00 0.00 O ATOM 170 CB GLU A 14 0.202 3.176 -3.513 1.00 0.00 C ATOM 171 CG GLU A 14 0.088 1.662 -3.487 1.00 0.00 C ATOM 172 CD GLU A 14 -1.345 1.182 -3.612 1.00 0.00 C ATOM 173 OE1 GLU A 14 -2.207 1.686 -2.863 1.00 0.00 O ATOM 174 OE2 GLU A 14 -1.604 0.303 -4.460 1.00 0.00 O ATOM 0 H GLU A 14 2.462 2.021 -3.330 1.00 0.00 H new ATOM 0 HA GLU A 14 1.535 4.767 -2.959 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.717 3.608 -3.117 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.290 3.508 -4.548 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.680 1.243 -4.301 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.513 1.285 -2.557 1.00 0.00 H new ATOM 181 N ALA A 15 1.180 4.728 -0.520 1.00 0.00 N ATOM 182 CA ALA A 15 0.930 4.755 0.916 1.00 0.00 C ATOM 183 C ALA A 15 -0.305 5.587 1.243 1.00 0.00 C ATOM 184 O ALA A 15 -0.803 6.334 0.400 1.00 0.00 O ATOM 185 CB ALA A 15 2.145 5.297 1.654 1.00 0.00 C ATOM 0 H ALA A 15 1.411 5.635 -0.925 1.00 0.00 H new ATOM 0 HA ALA A 15 0.745 3.733 1.246 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.944 5.311 2.725 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.006 4.659 1.455 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.357 6.310 1.311 1.00 0.00 H new ATOM 191 N TYR A 16 -0.796 5.453 2.470 1.00 0.00 N ATOM 192 CA TYR A 16 -1.975 6.191 2.906 1.00 0.00 C ATOM 193 C TYR A 16 -1.661 7.046 4.130 1.00 0.00 C ATOM 194 O TYR A 16 -0.680 6.806 4.836 1.00 0.00 O ATOM 195 CB TYR A 16 -3.118 5.226 3.225 1.00 0.00 C ATOM 196 CG TYR A 16 -3.429 4.264 2.100 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.559 3.228 1.784 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.595 4.391 1.354 1.00 0.00 C ATOM 199 CE1 TYR A 16 -2.839 2.348 0.757 1.00 0.00 C ATOM 200 CE2 TYR A 16 -4.884 3.515 0.326 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.003 2.496 0.031 1.00 0.00 C ATOM 202 OH TYR A 16 -4.287 1.620 -0.992 1.00 0.00 O ATOM 0 H TYR A 16 -0.396 4.840 3.180 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.280 6.850 2.093 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.863 4.657 4.119 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.014 5.801 3.458 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.648 3.109 2.351 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.287 5.188 1.582 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.151 1.549 0.524 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.795 3.627 -0.244 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.562 1.640 -1.651 1.00 0.00 H new ATOM 212 N THR A 17 -2.501 8.046 4.378 1.00 0.00 N ATOM 213 CA THR A 17 -2.315 8.938 5.515 1.00 0.00 C ATOM 214 C THR A 17 -3.228 8.550 6.673 1.00 0.00 C ATOM 215 O THR A 17 -4.137 7.736 6.514 1.00 0.00 O ATOM 216 CB THR A 17 -2.587 10.404 5.130 1.00 0.00 C ATOM 217 OG1 THR A 17 -3.952 10.558 4.724 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.665 10.848 4.005 1.00 0.00 C ATOM 0 H THR A 17 -3.318 8.258 3.805 1.00 0.00 H new ATOM 0 HA THR A 17 -1.275 8.840 5.827 1.00 0.00 H new ATOM 0 HB THR A 17 -2.395 11.028 6.003 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.118 11.493 4.482 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.876 11.887 3.750 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.628 10.757 4.327 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.830 10.219 3.130 1.00 0.00 H new ATOM 226 N ALA A 18 -2.980 9.139 7.839 1.00 0.00 N ATOM 227 CA ALA A 18 -3.782 8.857 9.023 1.00 0.00 C ATOM 228 C ALA A 18 -5.269 9.018 8.729 1.00 0.00 C ATOM 229 O ALA A 18 -6.109 8.372 9.356 1.00 0.00 O ATOM 230 CB ALA A 18 -3.366 9.766 10.170 1.00 0.00 C ATOM 0 H ALA A 18 -2.230 9.814 7.988 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.607 7.821 9.313 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.973 9.545 11.048 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.315 9.599 10.404 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.512 10.807 9.881 1.00 0.00 H new ATOM 236 N ASP A 19 -5.589 9.884 7.774 1.00 0.00 N ATOM 237 CA ASP A 19 -6.976 10.130 7.398 1.00 0.00 C ATOM 238 C ASP A 19 -7.530 8.970 6.577 1.00 0.00 C ATOM 239 O ASP A 19 -8.649 8.514 6.805 1.00 0.00 O ATOM 240 CB ASP A 19 -7.088 11.433 6.604 1.00 0.00 C ATOM 241 CG ASP A 19 -8.526 11.799 6.293 1.00 0.00 C ATOM 242 OD1 ASP A 19 -9.399 11.556 7.152 1.00 0.00 O ATOM 243 OD2 ASP A 19 -8.778 12.329 5.190 1.00 0.00 O ATOM 0 H ASP A 19 -4.906 10.428 7.246 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.564 10.219 8.311 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.625 12.241 7.170 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.531 11.336 5.672 1.00 0.00 H new ATOM 248 N GLY A 20 -6.738 8.498 5.619 1.00 0.00 N ATOM 249 CA GLY A 20 -7.167 7.396 4.777 1.00 0.00 C ATOM 250 C GLY A 20 -6.784 7.594 3.324 1.00 0.00 C ATOM 251 O GLY A 20 -6.697 6.630 2.562 1.00 0.00 O ATOM 0 H GLY A 20 -5.807 8.859 5.411 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.725 6.469 5.143 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.249 7.285 4.853 1.00 0.00 H new ATOM 255 N ILE A 21 -6.557 8.845 2.938 1.00 0.00 N ATOM 256 CA ILE A 21 -6.182 9.164 1.566 1.00 0.00 C ATOM 257 C ILE A 21 -5.011 8.305 1.102 1.00 0.00 C ATOM 258 O ILE A 21 -4.275 7.747 1.915 1.00 0.00 O ATOM 259 CB ILE A 21 -5.805 10.650 1.417 1.00 0.00 C ATOM 260 CG1 ILE A 21 -7.020 11.538 1.695 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.253 10.919 0.026 1.00 0.00 C ATOM 262 CD1 ILE A 21 -6.660 12.971 2.018 1.00 0.00 C ATOM 0 H ILE A 21 -6.626 9.654 3.556 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.052 8.954 0.944 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.031 10.888 2.146 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.677 11.524 0.825 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.584 11.117 2.527 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.991 11.973 -0.064 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.364 10.309 -0.137 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.007 10.668 -0.720 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.570 13.542 2.204 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.028 12.996 2.906 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.122 13.409 1.177 1.00 0.00 H new ATOM 274 N LYS A 22 -4.844 8.204 -0.213 1.00 0.00 N ATOM 275 CA LYS A 22 -3.761 7.416 -0.788 1.00 0.00 C ATOM 276 C LYS A 22 -2.905 8.266 -1.722 1.00 0.00 C ATOM 277 O LYS A 22 -3.427 9.028 -2.535 1.00 0.00 O ATOM 278 CB LYS A 22 -4.325 6.214 -1.549 1.00 0.00 C ATOM 279 CG LYS A 22 -3.272 5.423 -2.305 1.00 0.00 C ATOM 280 CD LYS A 22 -3.064 5.969 -3.708 1.00 0.00 C ATOM 281 CE LYS A 22 -3.988 5.295 -4.710 1.00 0.00 C ATOM 282 NZ LYS A 22 -5.280 6.023 -4.849 1.00 0.00 N ATOM 0 H LYS A 22 -5.445 8.658 -0.900 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.133 7.059 0.028 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.828 5.552 -0.844 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.080 6.563 -2.253 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.330 5.455 -1.758 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.573 4.377 -2.362 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.244 7.044 -3.712 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.027 5.818 -4.009 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.495 5.242 -5.681 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.181 4.270 -4.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.725 5.771 -5.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.913 5.759 -4.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.106 7.048 -4.822 1.00 0.00 H new ATOM 296 N TYR A 23 -1.590 8.129 -1.599 1.00 0.00 N ATOM 297 CA TYR A 23 -0.662 8.886 -2.432 1.00 0.00 C ATOM 298 C TYR A 23 0.466 7.993 -2.941 1.00 0.00 C ATOM 299 O TYR A 23 0.723 6.923 -2.390 1.00 0.00 O ATOM 300 CB TYR A 23 -0.081 10.062 -1.646 1.00 0.00 C ATOM 301 CG TYR A 23 0.757 9.643 -0.459 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.163 9.300 0.749 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.142 9.591 -0.546 1.00 0.00 C ATOM 304 CE1 TYR A 23 0.925 8.917 1.836 1.00 0.00 C ATOM 305 CE2 TYR A 23 2.912 9.207 0.535 1.00 0.00 C ATOM 306 CZ TYR A 23 2.299 8.872 1.724 1.00 0.00 C ATOM 307 OH TYR A 23 3.062 8.491 2.803 1.00 0.00 O ATOM 0 H TYR A 23 -1.142 7.501 -0.931 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.214 9.269 -3.291 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.529 10.669 -2.315 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.898 10.694 -1.298 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.913 9.333 0.840 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.626 9.855 -1.475 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.447 8.654 2.768 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.988 9.169 0.449 1.00 0.00 H new ATOM 0 HH TYR A 23 4.010 8.511 2.557 1.00 0.00 H new ATOM 317 N PHE A 24 1.137 8.443 -3.996 1.00 0.00 N ATOM 318 CA PHE A 24 2.238 7.686 -4.581 1.00 0.00 C ATOM 319 C PHE A 24 3.577 8.349 -4.273 1.00 0.00 C ATOM 320 O PHE A 24 3.762 9.542 -4.517 1.00 0.00 O ATOM 321 CB PHE A 24 2.053 7.563 -6.095 1.00 0.00 C ATOM 322 CG PHE A 24 0.771 6.887 -6.489 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.433 7.569 -6.435 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.771 5.568 -6.914 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.614 6.949 -6.796 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.407 4.942 -7.278 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.601 5.634 -7.219 1.00 0.00 C ATOM 0 H PHE A 24 0.938 9.328 -4.463 1.00 0.00 H new ATOM 0 HA PHE A 24 2.236 6.689 -4.140 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.081 8.558 -6.538 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.892 7.005 -6.511 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.449 8.598 -6.107 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.702 5.023 -6.961 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.546 7.492 -6.747 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.394 3.914 -7.608 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.523 5.148 -7.503 1.00 0.00 H new ATOM 337 N ILE A 25 4.508 7.567 -3.735 1.00 0.00 N ATOM 338 CA ILE A 25 5.830 8.078 -3.395 1.00 0.00 C ATOM 339 C ILE A 25 6.927 7.226 -4.024 1.00 0.00 C ATOM 340 O ILE A 25 6.878 5.998 -3.975 1.00 0.00 O ATOM 341 CB ILE A 25 6.041 8.121 -1.870 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.366 8.810 -1.535 1.00 0.00 C ATOM 343 CG2 ILE A 25 6.007 6.715 -1.290 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.521 9.141 -0.068 1.00 0.00 C ATOM 0 H ILE A 25 4.371 6.578 -3.526 1.00 0.00 H new ATOM 0 HA ILE A 25 5.888 9.092 -3.791 1.00 0.00 H new ATOM 0 HB ILE A 25 5.231 8.697 -1.423 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.189 8.165 -1.843 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.446 9.728 -2.117 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.158 6.763 -0.212 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.041 6.257 -1.502 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.798 6.116 -1.741 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.483 9.627 0.096 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.719 9.811 0.241 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.474 8.224 0.519 1.00 0.00 H new ATOM 356 N ASN A 26 7.917 7.888 -4.614 1.00 0.00 N ATOM 357 CA ASN A 26 9.028 7.191 -5.252 1.00 0.00 C ATOM 358 C ASN A 26 10.288 7.277 -4.396 1.00 0.00 C ATOM 359 O ASN A 26 11.002 8.280 -4.421 1.00 0.00 O ATOM 360 CB ASN A 26 9.299 7.781 -6.638 1.00 0.00 C ATOM 361 CG ASN A 26 10.281 6.949 -7.439 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.483 7.217 -7.440 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.773 5.933 -8.126 1.00 0.00 N ATOM 0 H ASN A 26 7.973 8.905 -4.664 1.00 0.00 H new ATOM 0 HA ASN A 26 8.753 6.142 -5.358 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.360 7.858 -7.187 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.689 8.793 -6.529 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.385 5.338 -8.684 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.770 5.748 -8.096 1.00 0.00 H new ATOM 370 N HIS A 27 10.556 6.218 -3.639 1.00 0.00 N ATOM 371 CA HIS A 27 11.731 6.173 -2.775 1.00 0.00 C ATOM 372 C HIS A 27 13.001 6.462 -3.570 1.00 0.00 C ATOM 373 O HIS A 27 13.836 7.265 -3.154 1.00 0.00 O ATOM 374 CB HIS A 27 11.839 4.806 -2.098 1.00 0.00 C ATOM 375 CG HIS A 27 10.804 4.579 -1.040 1.00 0.00 C ATOM 376 ND1 HIS A 27 10.980 4.947 0.277 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.574 4.017 -1.110 1.00 0.00 C ATOM 378 CE1 HIS A 27 9.904 4.621 0.971 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.036 4.056 0.152 1.00 0.00 N ATOM 0 H HIS A 27 9.976 5.380 -3.606 1.00 0.00 H new ATOM 0 HA HIS A 27 11.620 6.942 -2.010 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.750 4.027 -2.855 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.829 4.707 -1.653 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.104 3.613 -1.994 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.759 4.788 2.028 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.115 3.705 0.415 1.00 0.00 H new ATOM 387 N VAL A 28 13.140 5.801 -4.715 1.00 0.00 N ATOM 388 CA VAL A 28 14.307 5.987 -5.568 1.00 0.00 C ATOM 389 C VAL A 28 14.656 7.465 -5.708 1.00 0.00 C ATOM 390 O VAL A 28 15.825 7.830 -5.838 1.00 0.00 O ATOM 391 CB VAL A 28 14.080 5.390 -6.970 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.321 5.563 -7.832 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.692 3.922 -6.866 1.00 0.00 C ATOM 0 H VAL A 28 12.458 5.132 -5.073 1.00 0.00 H new ATOM 0 HA VAL A 28 15.135 5.464 -5.089 1.00 0.00 H new ATOM 0 HB VAL A 28 13.260 5.927 -7.447 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.141 5.135 -8.818 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.549 6.624 -7.933 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.163 5.054 -7.364 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.535 3.515 -7.865 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.490 3.369 -6.370 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.773 3.829 -6.288 1.00 0.00 H new ATOM 403 N THR A 29 13.633 8.314 -5.680 1.00 0.00 N ATOM 404 CA THR A 29 13.830 9.752 -5.805 1.00 0.00 C ATOM 405 C THR A 29 13.122 10.503 -4.683 1.00 0.00 C ATOM 406 O THR A 29 12.887 11.707 -4.782 1.00 0.00 O ATOM 407 CB THR A 29 13.317 10.275 -7.160 1.00 0.00 C ATOM 408 OG1 THR A 29 12.030 9.717 -7.445 1.00 0.00 O ATOM 409 CG2 THR A 29 14.287 9.922 -8.278 1.00 0.00 C ATOM 0 H THR A 29 12.659 8.030 -5.572 1.00 0.00 H new ATOM 0 HA THR A 29 14.903 9.930 -5.738 1.00 0.00 H new ATOM 0 HB THR A 29 13.236 11.360 -7.099 1.00 0.00 H new ATOM 0 HG1 THR A 29 12.123 8.760 -7.633 1.00 0.00 H new ATOM 0 HG21 THR A 29 13.904 10.301 -9.225 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.258 10.372 -8.073 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.395 8.839 -8.338 1.00 0.00 H new ATOM 417 N GLN A 30 12.785 9.785 -3.617 1.00 0.00 N ATOM 418 CA GLN A 30 12.103 10.385 -2.476 1.00 0.00 C ATOM 419 C GLN A 30 11.139 11.476 -2.931 1.00 0.00 C ATOM 420 O GLN A 30 11.101 12.565 -2.357 1.00 0.00 O ATOM 421 CB GLN A 30 13.122 10.965 -1.494 1.00 0.00 C ATOM 422 CG GLN A 30 13.970 9.909 -0.803 1.00 0.00 C ATOM 423 CD GLN A 30 13.284 9.309 0.407 1.00 0.00 C ATOM 424 OE1 GLN A 30 12.237 9.788 0.844 1.00 0.00 O ATOM 425 NE2 GLN A 30 13.871 8.253 0.958 1.00 0.00 N ATOM 0 H GLN A 30 12.973 8.787 -3.519 1.00 0.00 H new ATOM 0 HA GLN A 30 11.530 9.605 -1.975 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.777 11.653 -2.028 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.595 11.548 -0.738 1.00 0.00 H new ATOM 0 HG2 GLN A 30 14.205 9.116 -1.513 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.917 10.353 -0.496 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.738 7.888 0.564 1.00 0.00 H new ATOM 0 HE22 GLN A 30 13.455 7.807 1.775 1.00 0.00 H new ATOM 434 N THR A 31 10.360 11.177 -3.966 1.00 0.00 N ATOM 435 CA THR A 31 9.397 12.133 -4.499 1.00 0.00 C ATOM 436 C THR A 31 7.974 11.762 -4.096 1.00 0.00 C ATOM 437 O THR A 31 7.596 10.590 -4.120 1.00 0.00 O ATOM 438 CB THR A 31 9.479 12.215 -6.035 1.00 0.00 C ATOM 439 OG1 THR A 31 10.838 12.406 -6.443 1.00 0.00 O ATOM 440 CG2 THR A 31 8.620 13.356 -6.561 1.00 0.00 C ATOM 0 H THR A 31 10.377 10.280 -4.452 1.00 0.00 H new ATOM 0 HA THR A 31 9.649 13.106 -4.077 1.00 0.00 H new ATOM 0 HB THR A 31 9.105 11.279 -6.449 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.439 12.135 -5.718 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.693 13.395 -7.648 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.582 13.192 -6.273 1.00 0.00 H new ATOM 0 HG23 THR A 31 8.969 14.299 -6.140 1.00 0.00 H new ATOM 448 N THR A 32 7.188 12.768 -3.726 1.00 0.00 N ATOM 449 CA THR A 32 5.806 12.547 -3.318 1.00 0.00 C ATOM 450 C THR A 32 4.832 13.153 -4.322 1.00 0.00 C ATOM 451 O THR A 32 4.807 14.368 -4.521 1.00 0.00 O ATOM 452 CB THR A 32 5.529 13.147 -1.926 1.00 0.00 C ATOM 453 OG1 THR A 32 5.803 14.552 -1.934 1.00 0.00 O ATOM 454 CG2 THR A 32 6.380 12.465 -0.865 1.00 0.00 C ATOM 0 H THR A 32 7.485 13.744 -3.700 1.00 0.00 H new ATOM 0 HA THR A 32 5.657 11.468 -3.278 1.00 0.00 H new ATOM 0 HB THR A 32 4.478 12.984 -1.687 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.469 14.946 -2.767 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.168 12.905 0.110 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.148 11.400 -0.841 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.435 12.601 -1.102 1.00 0.00 H new ATOM 462 N SER A 33 4.032 12.300 -4.952 1.00 0.00 N ATOM 463 CA SER A 33 3.058 12.751 -5.939 1.00 0.00 C ATOM 464 C SER A 33 1.821 11.858 -5.930 1.00 0.00 C ATOM 465 O SER A 33 1.859 10.732 -5.433 1.00 0.00 O ATOM 466 CB SER A 33 3.683 12.763 -7.335 1.00 0.00 C ATOM 467 OG SER A 33 4.931 13.434 -7.330 1.00 0.00 O ATOM 0 H SER A 33 4.039 11.292 -4.797 1.00 0.00 H new ATOM 0 HA SER A 33 2.754 13.764 -5.676 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.818 11.740 -7.685 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.006 13.252 -8.035 1.00 0.00 H new ATOM 0 HG SER A 33 5.310 13.426 -8.234 1.00 0.00 H new ATOM 473 N TRP A 34 0.727 12.367 -6.484 1.00 0.00 N ATOM 474 CA TRP A 34 -0.522 11.616 -6.540 1.00 0.00 C ATOM 475 C TRP A 34 -0.906 11.306 -7.983 1.00 0.00 C ATOM 476 O TRP A 34 -1.530 12.125 -8.658 1.00 0.00 O ATOM 477 CB TRP A 34 -1.644 12.400 -5.858 1.00 0.00 C ATOM 478 CG TRP A 34 -1.161 13.285 -4.749 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.320 14.355 -4.861 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.489 13.175 -3.360 1.00 0.00 C ATOM 481 NE1 TRP A 34 -0.105 14.917 -3.626 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.812 14.212 -2.688 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.290 12.303 -2.618 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.912 14.397 -1.312 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.389 12.488 -1.252 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.704 13.528 -0.610 1.00 0.00 C ATOM 0 H TRP A 34 0.679 13.297 -6.901 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.374 10.674 -6.012 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.156 13.009 -6.603 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.378 11.699 -5.460 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.113 14.708 -5.785 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.485 15.727 -3.438 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.822 11.499 -3.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.384 15.198 -0.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -3.005 11.819 -0.669 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.802 13.647 0.459 1.00 0.00 H new ATOM 497 N ILE A 35 -0.529 10.120 -8.449 1.00 0.00 N ATOM 498 CA ILE A 35 -0.836 9.703 -9.811 1.00 0.00 C ATOM 499 C ILE A 35 -0.755 8.187 -9.953 1.00 0.00 C ATOM 500 O ILE A 35 -0.431 7.479 -8.999 1.00 0.00 O ATOM 501 CB ILE A 35 0.120 10.354 -10.828 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.564 10.271 -10.329 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.278 11.801 -11.078 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.287 9.020 -10.775 1.00 0.00 C ATOM 0 H ILE A 35 -0.011 9.431 -7.903 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.854 10.031 -10.020 1.00 0.00 H new ATOM 0 HB ILE A 35 0.050 9.811 -11.770 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.113 11.144 -10.683 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.566 10.313 -9.240 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.407 12.247 -11.799 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.293 11.836 -11.473 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.233 12.358 -10.142 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.305 9.029 -10.384 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.762 8.142 -10.398 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.317 8.986 -11.864 1.00 0.00 H new ATOM 516 N HIS A 36 -1.050 7.693 -11.151 1.00 0.00 N ATOM 517 CA HIS A 36 -1.009 6.260 -11.420 1.00 0.00 C ATOM 518 C HIS A 36 -0.009 5.943 -12.527 1.00 0.00 C ATOM 519 O HIS A 36 -0.342 5.926 -13.712 1.00 0.00 O ATOM 520 CB HIS A 36 -2.397 5.753 -11.810 1.00 0.00 C ATOM 521 CG HIS A 36 -2.594 4.290 -11.554 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.488 3.724 -10.301 1.00 0.00 N ATOM 523 CD2 HIS A 36 -2.895 3.276 -12.399 1.00 0.00 C ATOM 524 CE1 HIS A 36 -2.712 2.425 -10.387 1.00 0.00 C ATOM 525 NE2 HIS A 36 -2.962 2.128 -11.649 1.00 0.00 N ATOM 0 H HIS A 36 -1.320 8.264 -11.952 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.688 5.754 -10.509 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.149 6.315 -11.256 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.564 5.954 -12.868 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -2.271 4.229 -9.442 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.053 3.355 -13.464 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.694 1.725 -9.565 1.00 0.00 H new ATOM 533 N PRO A 37 1.248 5.688 -12.135 1.00 0.00 N ATOM 534 CA PRO A 37 2.323 5.367 -13.079 1.00 0.00 C ATOM 535 C PRO A 37 2.140 3.996 -13.722 1.00 0.00 C ATOM 536 O PRO A 37 2.982 3.547 -14.500 1.00 0.00 O ATOM 537 CB PRO A 37 3.580 5.385 -12.205 1.00 0.00 C ATOM 538 CG PRO A 37 3.090 5.085 -10.831 1.00 0.00 C ATOM 539 CD PRO A 37 1.717 5.691 -10.739 1.00 0.00 C ATOM 0 HA PRO A 37 2.357 6.069 -13.912 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.304 4.642 -12.538 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.076 6.355 -12.245 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.054 4.010 -10.656 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.755 5.509 -10.078 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.062 5.106 -10.094 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.750 6.700 -10.328 1.00 0.00 H new