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 26 ASN : amide:sc= -0.0357 K(o=1.8,f=0.51!) USER MOD Set 1.2: A 29 THR OG1 : rot -66:sc= 1.45 USER MOD Set 1.3: A 31 THR OG1 : rot 106:sc= 0.412 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -74:sc= 1.26 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00105 USER MOD Single : A 22 LYS NZ :NH3+ -172:sc= 0.436 (180deg=0.29) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0.0391 X(o=0.039,f=-0.21) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 32 THR OG1 : rot 44:sc= 0.671 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0236 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 5.129 -0.189 -10.290 1.00 0.00 N ATOM 86 CA PRO A 9 6.470 -0.438 -10.826 1.00 0.00 C ATOM 87 C PRO A 9 7.557 -0.280 -9.768 1.00 0.00 C ATOM 88 O PRO A 9 7.494 0.621 -8.931 1.00 0.00 O ATOM 89 CB PRO A 9 6.622 0.630 -11.912 1.00 0.00 C ATOM 90 CG PRO A 9 5.704 1.727 -11.495 1.00 0.00 C ATOM 91 CD PRO A 9 4.545 1.059 -10.809 1.00 0.00 C ATOM 0 HA PRO A 9 6.578 -1.458 -11.194 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.652 0.980 -11.981 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.352 0.239 -12.893 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.207 2.422 -10.823 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.368 2.303 -12.357 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.142 1.678 -10.007 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.727 0.862 -11.502 1.00 0.00 H new ATOM 99 N TYR A 10 8.551 -1.160 -9.811 1.00 0.00 N ATOM 100 CA TYR A 10 9.650 -1.119 -8.855 1.00 0.00 C ATOM 101 C TYR A 10 10.081 0.319 -8.581 1.00 0.00 C ATOM 102 O TYR A 10 10.265 1.111 -9.505 1.00 0.00 O ATOM 103 CB TYR A 10 10.839 -1.928 -9.376 1.00 0.00 C ATOM 104 CG TYR A 10 12.173 -1.458 -8.842 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.901 -0.476 -9.501 1.00 0.00 C ATOM 106 CD2 TYR A 10 12.704 -1.997 -7.676 1.00 0.00 C ATOM 107 CE1 TYR A 10 14.120 -0.045 -9.016 1.00 0.00 C ATOM 108 CE2 TYR A 10 13.922 -1.570 -7.183 1.00 0.00 C ATOM 109 CZ TYR A 10 14.627 -0.595 -7.857 1.00 0.00 C ATOM 110 OH TYR A 10 15.841 -0.166 -7.370 1.00 0.00 O ATOM 0 H TYR A 10 8.618 -1.911 -10.498 1.00 0.00 H new ATOM 0 HA TYR A 10 9.301 -1.559 -7.921 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.699 -2.976 -9.109 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.854 -1.875 -10.465 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.507 -0.042 -10.408 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.155 -2.762 -7.147 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.674 0.719 -9.542 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.320 -1.998 -6.275 1.00 0.00 H new ATOM 0 HH TYR A 10 16.053 -0.653 -6.546 1.00 0.00 H new ATOM 120 N GLY A 11 10.240 0.650 -7.303 1.00 0.00 N ATOM 121 CA GLY A 11 10.648 1.991 -6.929 1.00 0.00 C ATOM 122 C GLY A 11 9.512 2.797 -6.329 1.00 0.00 C ATOM 123 O GLY A 11 9.707 3.528 -5.358 1.00 0.00 O ATOM 0 H GLY A 11 10.093 0.013 -6.520 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.466 1.932 -6.211 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.032 2.509 -7.808 1.00 0.00 H new ATOM 127 N TRP A 12 8.325 2.664 -6.909 1.00 0.00 N ATOM 128 CA TRP A 12 7.154 3.387 -6.426 1.00 0.00 C ATOM 129 C TRP A 12 6.477 2.631 -5.289 1.00 0.00 C ATOM 130 O TRP A 12 6.541 1.403 -5.224 1.00 0.00 O ATOM 131 CB TRP A 12 6.161 3.611 -7.568 1.00 0.00 C ATOM 132 CG TRP A 12 6.607 4.655 -8.547 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.335 4.453 -9.685 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.356 6.062 -8.473 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.551 5.651 -10.323 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.960 6.653 -9.600 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.678 6.881 -7.566 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.906 8.023 -9.841 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.626 8.241 -7.806 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.236 8.801 -8.936 1.00 0.00 C ATOM 0 H TRP A 12 8.148 2.063 -7.714 1.00 0.00 H new ATOM 0 HA TRP A 12 7.486 4.353 -6.047 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.007 2.670 -8.096 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.198 3.903 -7.150 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.689 3.493 -10.032 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.068 5.774 -11.194 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.203 6.459 -6.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.376 8.457 -10.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 5.106 8.883 -7.110 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.176 9.867 -9.096 1.00 0.00 H new ATOM 151 N GLU A 13 5.830 3.370 -4.394 1.00 0.00 N ATOM 152 CA GLU A 13 5.142 2.767 -3.258 1.00 0.00 C ATOM 153 C GLU A 13 3.914 3.584 -2.869 1.00 0.00 C ATOM 154 O GLU A 13 4.029 4.735 -2.451 1.00 0.00 O ATOM 155 CB GLU A 13 6.090 2.650 -2.063 1.00 0.00 C ATOM 156 CG GLU A 13 5.480 1.935 -0.870 1.00 0.00 C ATOM 157 CD GLU A 13 6.525 1.434 0.108 1.00 0.00 C ATOM 158 OE1 GLU A 13 7.120 0.368 -0.153 1.00 0.00 O ATOM 159 OE2 GLU A 13 6.748 2.110 1.135 1.00 0.00 O ATOM 0 H GLU A 13 5.768 4.387 -4.433 1.00 0.00 H new ATOM 0 HA GLU A 13 4.815 1.770 -3.552 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.989 2.118 -2.374 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.401 3.649 -1.757 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.800 2.613 -0.354 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.884 1.093 -1.222 1.00 0.00 H new ATOM 166 N GLU A 14 2.739 2.979 -3.012 1.00 0.00 N ATOM 167 CA GLU A 14 1.489 3.651 -2.677 1.00 0.00 C ATOM 168 C GLU A 14 1.157 3.477 -1.197 1.00 0.00 C ATOM 169 O GLU A 14 0.975 2.358 -0.719 1.00 0.00 O ATOM 170 CB GLU A 14 0.345 3.107 -3.535 1.00 0.00 C ATOM 171 CG GLU A 14 0.075 1.627 -3.322 1.00 0.00 C ATOM 172 CD GLU A 14 -0.938 1.371 -2.223 1.00 0.00 C ATOM 173 OE1 GLU A 14 -2.038 1.958 -2.281 1.00 0.00 O ATOM 174 OE2 GLU A 14 -0.630 0.581 -1.306 1.00 0.00 O ATOM 0 H GLU A 14 2.627 2.026 -3.357 1.00 0.00 H new ATOM 0 HA GLU A 14 1.612 4.715 -2.881 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.563 3.669 -3.314 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.577 3.278 -4.586 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.286 1.190 -4.253 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.009 1.123 -3.074 1.00 0.00 H new ATOM 181 N ALA A 15 1.080 4.592 -0.479 1.00 0.00 N ATOM 182 CA ALA A 15 0.769 4.564 0.945 1.00 0.00 C ATOM 183 C ALA A 15 -0.451 5.423 1.258 1.00 0.00 C ATOM 184 O ALA A 15 -0.960 6.134 0.391 1.00 0.00 O ATOM 185 CB ALA A 15 1.968 5.030 1.757 1.00 0.00 C ATOM 0 H ALA A 15 1.229 5.526 -0.860 1.00 0.00 H new ATOM 0 HA ALA A 15 0.536 3.535 1.220 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.721 5.004 2.818 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.815 4.372 1.565 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.228 6.049 1.470 1.00 0.00 H new ATOM 191 N TYR A 16 -0.915 5.353 2.500 1.00 0.00 N ATOM 192 CA TYR A 16 -2.078 6.123 2.926 1.00 0.00 C ATOM 193 C TYR A 16 -1.772 6.915 4.194 1.00 0.00 C ATOM 194 O TYR A 16 -0.884 6.554 4.968 1.00 0.00 O ATOM 195 CB TYR A 16 -3.270 5.196 3.165 1.00 0.00 C ATOM 196 CG TYR A 16 -3.570 4.282 1.999 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.835 3.121 1.793 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.590 4.580 1.102 1.00 0.00 C ATOM 199 CE1 TYR A 16 -3.106 2.284 0.728 1.00 0.00 C ATOM 200 CE2 TYR A 16 -4.868 3.747 0.035 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.123 2.601 -0.148 1.00 0.00 C ATOM 202 OH TYR A 16 -4.396 1.769 -1.209 1.00 0.00 O ATOM 0 H TYR A 16 -0.504 4.771 3.230 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.327 6.826 2.131 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.076 4.590 4.050 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.152 5.800 3.379 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.038 2.869 2.477 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.175 5.477 1.242 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.524 1.386 0.582 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.664 3.992 -0.652 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.696 1.864 -1.888 1.00 0.00 H new ATOM 212 N THR A 17 -2.516 7.997 4.402 1.00 0.00 N ATOM 213 CA THR A 17 -2.326 8.841 5.575 1.00 0.00 C ATOM 214 C THR A 17 -3.186 8.365 6.740 1.00 0.00 C ATOM 215 O THR A 17 -3.903 7.371 6.629 1.00 0.00 O ATOM 216 CB THR A 17 -2.665 10.313 5.269 1.00 0.00 C ATOM 217 OG1 THR A 17 -4.075 10.460 5.072 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.922 10.793 4.031 1.00 0.00 C ATOM 0 H THR A 17 -3.256 8.309 3.773 1.00 0.00 H new ATOM 0 HA THR A 17 -1.274 8.768 5.850 1.00 0.00 H new ATOM 0 HB THR A 17 -2.352 10.919 6.119 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.282 11.398 4.880 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.177 11.834 3.835 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.848 10.707 4.195 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.208 10.182 3.175 1.00 0.00 H new ATOM 226 N ALA A 18 -3.111 9.082 7.857 1.00 0.00 N ATOM 227 CA ALA A 18 -3.885 8.734 9.041 1.00 0.00 C ATOM 228 C ALA A 18 -5.381 8.871 8.779 1.00 0.00 C ATOM 229 O ALA A 18 -6.199 8.250 9.459 1.00 0.00 O ATOM 230 CB ALA A 18 -3.471 9.606 10.217 1.00 0.00 C ATOM 0 H ALA A 18 -2.522 9.907 7.966 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.680 7.692 9.286 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.057 9.335 11.095 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.412 9.455 10.427 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.646 10.654 9.973 1.00 0.00 H new ATOM 236 N ASP A 19 -5.732 9.687 7.791 1.00 0.00 N ATOM 237 CA ASP A 19 -7.130 9.905 7.439 1.00 0.00 C ATOM 238 C ASP A 19 -7.629 8.815 6.495 1.00 0.00 C ATOM 239 O ASP A 19 -8.733 8.298 6.656 1.00 0.00 O ATOM 240 CB ASP A 19 -7.307 11.279 6.791 1.00 0.00 C ATOM 241 CG ASP A 19 -8.765 11.658 6.627 1.00 0.00 C ATOM 242 OD1 ASP A 19 -9.384 11.222 5.634 1.00 0.00 O ATOM 243 OD2 ASP A 19 -9.288 12.391 7.493 1.00 0.00 O ATOM 0 H ASP A 19 -5.067 10.208 7.220 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.720 9.866 8.355 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.805 12.032 7.399 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.822 11.282 5.815 1.00 0.00 H new ATOM 248 N GLY A 20 -6.806 8.472 5.508 1.00 0.00 N ATOM 249 CA GLY A 20 -7.182 7.447 4.552 1.00 0.00 C ATOM 250 C GLY A 20 -6.699 7.759 3.149 1.00 0.00 C ATOM 251 O GLY A 20 -6.519 6.854 2.333 1.00 0.00 O ATOM 0 H GLY A 20 -5.886 8.886 5.354 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.771 6.489 4.870 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.267 7.341 4.545 1.00 0.00 H new ATOM 255 N ILE A 21 -6.492 9.040 2.867 1.00 0.00 N ATOM 256 CA ILE A 21 -6.028 9.468 1.553 1.00 0.00 C ATOM 257 C ILE A 21 -4.911 8.564 1.044 1.00 0.00 C ATOM 258 O ILE A 21 -4.179 7.960 1.828 1.00 0.00 O ATOM 259 CB ILE A 21 -5.524 10.923 1.580 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.586 11.842 2.186 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.158 11.382 0.176 1.00 0.00 C ATOM 262 CD1 ILE A 21 -7.931 11.748 1.500 1.00 0.00 C ATOM 0 H ILE A 21 -6.638 9.800 3.531 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.882 9.401 0.879 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.630 10.971 2.202 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.708 11.597 3.241 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.234 12.872 2.137 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.803 12.412 0.211 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.372 10.741 -0.223 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.036 11.322 -0.467 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.634 12.427 1.983 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.824 12.022 0.451 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.305 10.727 1.572 1.00 0.00 H new ATOM 274 N LYS A 22 -4.783 8.477 -0.276 1.00 0.00 N ATOM 275 CA LYS A 22 -3.753 7.650 -0.892 1.00 0.00 C ATOM 276 C LYS A 22 -2.852 8.486 -1.796 1.00 0.00 C ATOM 277 O LYS A 22 -3.332 9.298 -2.587 1.00 0.00 O ATOM 278 CB LYS A 22 -4.393 6.518 -1.699 1.00 0.00 C ATOM 279 CG LYS A 22 -3.393 5.694 -2.491 1.00 0.00 C ATOM 280 CD LYS A 22 -3.187 6.257 -3.887 1.00 0.00 C ATOM 281 CE LYS A 22 -4.348 5.906 -4.806 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.183 4.559 -5.418 1.00 0.00 N ATOM 0 H LYS A 22 -5.381 8.970 -0.940 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.143 7.221 -0.097 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.935 5.861 -1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.126 6.942 -2.385 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.440 5.671 -1.963 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.743 4.664 -2.561 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.080 7.340 -3.832 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.259 5.866 -4.305 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.280 5.937 -4.242 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.427 6.655 -5.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.919 4.412 -6.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.246 4.492 -5.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.269 3.830 -4.681 1.00 0.00 H new ATOM 296 N TYR A 23 -1.545 8.281 -1.673 1.00 0.00 N ATOM 297 CA TYR A 23 -0.577 9.017 -2.478 1.00 0.00 C ATOM 298 C TYR A 23 0.528 8.093 -2.981 1.00 0.00 C ATOM 299 O TYR A 23 0.756 7.019 -2.425 1.00 0.00 O ATOM 300 CB TYR A 23 0.030 10.161 -1.665 1.00 0.00 C ATOM 301 CG TYR A 23 0.861 9.694 -0.491 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.263 9.336 0.711 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.245 9.613 -0.584 1.00 0.00 C ATOM 304 CE1 TYR A 23 1.019 8.910 1.786 1.00 0.00 C ATOM 305 CE2 TYR A 23 3.009 9.186 0.485 1.00 0.00 C ATOM 306 CZ TYR A 23 2.391 8.836 1.668 1.00 0.00 C ATOM 307 OH TYR A 23 3.148 8.412 2.736 1.00 0.00 O ATOM 0 H TYR A 23 -1.132 7.612 -1.024 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.100 9.431 -3.340 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.652 10.771 -2.320 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.772 10.802 -1.300 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.811 9.392 0.807 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.732 9.889 -1.508 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.538 8.636 2.714 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.084 9.127 0.395 1.00 0.00 H new ATOM 0 HH TYR A 23 4.096 8.416 2.487 1.00 0.00 H new ATOM 317 N PHE A 24 1.212 8.520 -4.038 1.00 0.00 N ATOM 318 CA PHE A 24 2.293 7.732 -4.617 1.00 0.00 C ATOM 319 C PHE A 24 3.647 8.379 -4.338 1.00 0.00 C ATOM 320 O PHE A 24 3.859 9.554 -4.637 1.00 0.00 O ATOM 321 CB PHE A 24 2.090 7.580 -6.126 1.00 0.00 C ATOM 322 CG PHE A 24 0.842 6.828 -6.490 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.405 7.412 -6.334 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.915 5.537 -6.989 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.555 6.722 -6.667 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.231 4.842 -7.324 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.468 5.436 -7.164 1.00 0.00 C ATOM 0 H PHE A 24 1.037 9.407 -4.510 1.00 0.00 H new ATOM 0 HA PHE A 24 2.278 6.745 -4.154 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.054 8.570 -6.581 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.952 7.065 -6.550 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.479 8.418 -5.948 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.880 5.069 -7.118 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.521 7.188 -6.539 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.160 3.836 -7.710 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.365 4.896 -7.427 1.00 0.00 H new ATOM 337 N ILE A 25 4.559 7.603 -3.761 1.00 0.00 N ATOM 338 CA ILE A 25 5.891 8.098 -3.441 1.00 0.00 C ATOM 339 C ILE A 25 6.969 7.226 -4.076 1.00 0.00 C ATOM 340 O ILE A 25 6.888 5.999 -4.043 1.00 0.00 O ATOM 341 CB ILE A 25 6.121 8.154 -1.920 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.483 8.778 -1.610 1.00 0.00 C ATOM 343 CG2 ILE A 25 6.022 6.760 -1.318 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.678 9.108 -0.147 1.00 0.00 C ATOM 0 H ILE A 25 4.399 6.629 -3.506 1.00 0.00 H new ATOM 0 HA ILE A 25 5.958 9.107 -3.847 1.00 0.00 H new ATOM 0 HB ILE A 25 5.347 8.778 -1.473 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.268 8.092 -1.927 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.599 9.689 -2.198 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.187 6.816 -0.242 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.031 6.349 -1.512 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.777 6.115 -1.768 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.665 9.547 -0.001 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.915 9.818 0.171 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.595 8.197 0.446 1.00 0.00 H new ATOM 356 N ASN A 26 7.980 7.869 -4.652 1.00 0.00 N ATOM 357 CA ASN A 26 9.076 7.152 -5.293 1.00 0.00 C ATOM 358 C ASN A 26 10.338 7.209 -4.438 1.00 0.00 C ATOM 359 O ASN A 26 11.071 8.198 -4.459 1.00 0.00 O ATOM 360 CB ASN A 26 9.357 7.740 -6.677 1.00 0.00 C ATOM 361 CG ASN A 26 10.204 6.819 -7.535 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.367 7.109 -7.816 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.621 5.703 -7.957 1.00 0.00 N ATOM 0 H ASN A 26 8.063 8.885 -4.688 1.00 0.00 H new ATOM 0 HA ASN A 26 8.780 6.109 -5.402 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.412 7.937 -7.184 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.865 8.698 -6.566 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.140 5.045 -8.539 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.654 5.504 -7.699 1.00 0.00 H new ATOM 370 N HIS A 27 10.585 6.142 -3.685 1.00 0.00 N ATOM 371 CA HIS A 27 11.760 6.070 -2.823 1.00 0.00 C ATOM 372 C HIS A 27 13.033 6.349 -3.615 1.00 0.00 C ATOM 373 O HIS A 27 13.918 7.070 -3.154 1.00 0.00 O ATOM 374 CB HIS A 27 11.848 4.695 -2.160 1.00 0.00 C ATOM 375 CG HIS A 27 10.913 4.527 -1.002 1.00 0.00 C ATOM 376 ND1 HIS A 27 11.140 5.088 0.237 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.741 3.857 -0.901 1.00 0.00 C ATOM 378 CE1 HIS A 27 10.150 4.769 1.051 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.287 4.023 0.385 1.00 0.00 N ATOM 0 H HIS A 27 9.988 5.316 -3.654 1.00 0.00 H new ATOM 0 HA HIS A 27 11.661 6.832 -2.050 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.633 3.928 -2.904 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.870 4.530 -1.818 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.254 3.297 -1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.061 5.067 2.085 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.424 3.633 0.764 1.00 0.00 H new ATOM 387 N VAL A 28 13.120 5.771 -4.809 1.00 0.00 N ATOM 388 CA VAL A 28 14.285 5.958 -5.666 1.00 0.00 C ATOM 389 C VAL A 28 14.656 7.432 -5.776 1.00 0.00 C ATOM 390 O VAL A 28 15.834 7.784 -5.850 1.00 0.00 O ATOM 391 CB VAL A 28 14.039 5.395 -7.078 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.276 5.569 -7.946 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.631 3.932 -7.005 1.00 0.00 C ATOM 0 H VAL A 28 12.398 5.169 -5.205 1.00 0.00 H new ATOM 0 HA VAL A 28 15.108 5.413 -5.204 1.00 0.00 H new ATOM 0 HB VAL A 28 13.222 5.954 -7.535 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.083 5.165 -8.940 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.518 6.629 -8.026 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.114 5.038 -7.495 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.461 3.551 -8.012 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.424 3.356 -6.528 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.714 3.839 -6.422 1.00 0.00 H new ATOM 403 N THR A 29 13.643 8.293 -5.785 1.00 0.00 N ATOM 404 CA THR A 29 13.862 9.730 -5.886 1.00 0.00 C ATOM 405 C THR A 29 13.146 10.476 -4.765 1.00 0.00 C ATOM 406 O THR A 29 12.904 11.678 -4.864 1.00 0.00 O ATOM 407 CB THR A 29 13.379 10.278 -7.242 1.00 0.00 C ATOM 408 OG1 THR A 29 12.053 9.811 -7.515 1.00 0.00 O ATOM 409 CG2 THR A 29 14.314 9.849 -8.363 1.00 0.00 C ATOM 0 H THR A 29 12.662 8.019 -5.723 1.00 0.00 H new ATOM 0 HA THR A 29 14.936 9.893 -5.799 1.00 0.00 H new ATOM 0 HB THR A 29 13.377 11.367 -7.189 1.00 0.00 H new ATOM 0 HG1 THR A 29 12.068 8.839 -7.642 1.00 0.00 H new ATOM 0 HG21 THR A 29 13.953 10.248 -9.311 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.316 10.231 -8.167 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.344 8.761 -8.415 1.00 0.00 H new ATOM 417 N GLN A 30 12.810 9.754 -3.701 1.00 0.00 N ATOM 418 CA GLN A 30 12.122 10.349 -2.562 1.00 0.00 C ATOM 419 C GLN A 30 11.157 11.439 -3.017 1.00 0.00 C ATOM 420 O GLN A 30 11.131 12.535 -2.455 1.00 0.00 O ATOM 421 CB GLN A 30 13.134 10.928 -1.572 1.00 0.00 C ATOM 422 CG GLN A 30 13.746 9.887 -0.649 1.00 0.00 C ATOM 423 CD GLN A 30 14.675 10.496 0.383 1.00 0.00 C ATOM 424 OE1 GLN A 30 14.730 11.716 0.542 1.00 0.00 O ATOM 425 NE2 GLN A 30 15.410 9.648 1.092 1.00 0.00 N ATOM 0 H GLN A 30 13.003 8.757 -3.604 1.00 0.00 H new ATOM 0 HA GLN A 30 11.549 9.565 -2.067 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.931 11.422 -2.127 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.644 11.692 -0.969 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.949 9.345 -0.140 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.297 9.159 -1.244 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.332 8.644 0.927 1.00 0.00 H new ATOM 0 HE22 GLN A 30 16.052 10.000 1.802 1.00 0.00 H new ATOM 434 N THR A 31 10.365 11.132 -4.039 1.00 0.00 N ATOM 435 CA THR A 31 9.400 12.086 -4.572 1.00 0.00 C ATOM 436 C THR A 31 7.979 11.716 -4.162 1.00 0.00 C ATOM 437 O THR A 31 7.589 10.549 -4.216 1.00 0.00 O ATOM 438 CB THR A 31 9.475 12.163 -6.108 1.00 0.00 C ATOM 439 OG1 THR A 31 10.838 12.302 -6.525 1.00 0.00 O ATOM 440 CG2 THR A 31 8.657 13.334 -6.632 1.00 0.00 C ATOM 0 H THR A 31 10.373 10.230 -4.515 1.00 0.00 H new ATOM 0 HA THR A 31 9.655 13.060 -4.155 1.00 0.00 H new ATOM 0 HB THR A 31 9.062 11.241 -6.517 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.154 11.453 -6.898 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.725 13.368 -7.719 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.615 13.210 -6.338 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.044 14.264 -6.215 1.00 0.00 H new ATOM 448 N THR A 32 7.206 12.718 -3.753 1.00 0.00 N ATOM 449 CA THR A 32 5.827 12.498 -3.334 1.00 0.00 C ATOM 450 C THR A 32 4.847 13.130 -4.316 1.00 0.00 C ATOM 451 O THR A 32 4.800 14.351 -4.462 1.00 0.00 O ATOM 452 CB THR A 32 5.570 13.072 -1.928 1.00 0.00 C ATOM 453 OG1 THR A 32 5.803 14.485 -1.925 1.00 0.00 O ATOM 454 CG2 THR A 32 6.467 12.403 -0.898 1.00 0.00 C ATOM 0 H THR A 32 7.512 13.690 -3.703 1.00 0.00 H new ATOM 0 HA THR A 32 5.670 11.420 -3.313 1.00 0.00 H new ATOM 0 HB THR A 32 4.531 12.875 -1.664 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.404 14.884 -2.726 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.267 12.825 0.087 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.266 11.332 -0.882 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.511 12.572 -1.160 1.00 0.00 H new ATOM 462 N SER A 33 4.065 12.290 -4.987 1.00 0.00 N ATOM 463 CA SER A 33 3.087 12.766 -5.958 1.00 0.00 C ATOM 464 C SER A 33 1.843 11.883 -5.954 1.00 0.00 C ATOM 465 O SER A 33 1.880 10.742 -5.492 1.00 0.00 O ATOM 466 CB SER A 33 3.701 12.798 -7.358 1.00 0.00 C ATOM 467 OG SER A 33 4.961 13.445 -7.348 1.00 0.00 O ATOM 0 H SER A 33 4.090 11.276 -4.876 1.00 0.00 H new ATOM 0 HA SER A 33 2.793 13.777 -5.676 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.814 11.780 -7.732 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.028 13.316 -8.042 1.00 0.00 H new ATOM 0 HG SER A 33 5.333 13.451 -8.255 1.00 0.00 H new ATOM 473 N TRP A 34 0.744 12.417 -6.474 1.00 0.00 N ATOM 474 CA TRP A 34 -0.512 11.678 -6.531 1.00 0.00 C ATOM 475 C TRP A 34 -0.880 11.342 -7.972 1.00 0.00 C ATOM 476 O TRP A 34 -1.487 12.154 -8.672 1.00 0.00 O ATOM 477 CB TRP A 34 -1.634 12.487 -5.880 1.00 0.00 C ATOM 478 CG TRP A 34 -1.157 13.389 -4.783 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.349 14.482 -4.913 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.456 13.274 -3.387 1.00 0.00 C ATOM 481 NE1 TRP A 34 -0.127 15.053 -3.683 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.796 14.331 -2.731 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.218 12.381 -2.629 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.877 14.517 -1.353 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.297 12.567 -1.262 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.630 13.629 -0.635 1.00 0.00 C ATOM 0 H TRP A 34 0.697 13.359 -6.862 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.382 10.745 -5.982 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.130 13.086 -6.643 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.380 11.802 -5.478 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.056 14.845 -5.846 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.443 15.880 -3.508 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.736 11.560 -3.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.363 15.334 -0.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.883 11.883 -0.666 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.712 13.748 0.435 1.00 0.00 H new ATOM 497 N ILE A 35 -0.511 10.143 -8.409 1.00 0.00 N ATOM 498 CA ILE A 35 -0.804 9.701 -9.766 1.00 0.00 C ATOM 499 C ILE A 35 -0.770 8.180 -9.869 1.00 0.00 C ATOM 500 O ILE A 35 -0.370 7.492 -8.929 1.00 0.00 O ATOM 501 CB ILE A 35 0.191 10.295 -10.780 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.617 10.223 -10.230 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.183 11.733 -11.109 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.682 10.271 -11.303 1.00 0.00 C ATOM 0 H ILE A 35 -0.008 9.460 -7.842 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.807 10.057 -10.003 1.00 0.00 H new ATOM 0 HB ILE A 35 0.145 9.709 -11.698 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.773 11.050 -9.538 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.731 9.302 -9.657 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.530 12.139 -11.827 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.185 11.759 -11.538 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.162 12.332 -10.198 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.667 10.216 -10.840 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.552 9.429 -11.982 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.595 11.204 -11.861 1.00 0.00 H new ATOM 516 N HIS A 36 -1.189 7.660 -11.018 1.00 0.00 N ATOM 517 CA HIS A 36 -1.204 6.219 -11.245 1.00 0.00 C ATOM 518 C HIS A 36 -0.249 5.837 -12.373 1.00 0.00 C ATOM 519 O HIS A 36 -0.629 5.761 -13.541 1.00 0.00 O ATOM 520 CB HIS A 36 -2.620 5.749 -11.579 1.00 0.00 C ATOM 521 CG HIS A 36 -2.816 4.273 -11.411 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.745 3.638 -10.189 1.00 0.00 N ATOM 523 CD2 HIS A 36 -3.082 3.307 -12.321 1.00 0.00 C ATOM 524 CE1 HIS A 36 -2.959 2.345 -10.354 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.166 2.118 -11.639 1.00 0.00 N ATOM 0 H HIS A 36 -1.523 8.215 -11.806 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.873 5.728 -10.330 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.329 6.276 -10.941 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.852 6.023 -12.608 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.205 3.445 -13.385 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.964 1.600 -9.572 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.357 1.207 -12.057 1.00 0.00 H new ATOM 533 N PRO A 37 1.020 5.592 -12.016 1.00 0.00 N ATOM 534 CA PRO A 37 2.055 5.214 -12.984 1.00 0.00 C ATOM 535 C PRO A 37 1.839 3.813 -13.546 1.00 0.00 C ATOM 536 O PRO A 37 2.647 3.317 -14.331 1.00 0.00 O ATOM 537 CB PRO A 37 3.345 5.268 -12.162 1.00 0.00 C ATOM 538 CG PRO A 37 2.908 5.043 -10.755 1.00 0.00 C ATOM 539 CD PRO A 37 1.543 5.664 -10.642 1.00 0.00 C ATOM 0 HA PRO A 37 2.060 5.871 -13.854 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.052 4.503 -12.484 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.845 6.230 -12.272 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.873 3.979 -10.522 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.604 5.500 -10.052 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.910 5.118 -9.942 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.598 6.693 -10.286 1.00 0.00 H new