USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 Single : A 22 TYR OH : rot 165:sc= -0.668 USER MOD Single : A 23 TYR OH : rot -37:sc= 0.00685 USER MOD Single : A 26 HIS : no HD1:sc= -1.23 X(o=-1.2,f=-1.2) USER MOD Single : A 28 THR OG1 : rot 180:sc= -1.16 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 82 N LEU A 7 2.548 8.060 -5.235 1.00 0.00 N ATOM 83 CA LEU A 7 2.240 7.524 -3.909 1.00 0.00 C ATOM 84 C LEU A 7 3.517 7.279 -3.108 1.00 0.00 C ATOM 85 O LEU A 7 4.382 6.512 -3.530 1.00 0.00 O ATOM 86 CB LEU A 7 1.449 6.213 -4.014 1.00 0.00 C ATOM 87 CG LEU A 7 1.682 5.397 -5.294 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.787 3.910 -4.982 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.568 5.652 -6.297 1.00 0.00 C ATOM 0 HA LEU A 7 1.631 8.267 -3.393 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.700 5.589 -3.156 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.386 6.444 -3.940 1.00 0.00 H new ATOM 0 HG LEU A 7 2.627 5.718 -5.733 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.952 3.355 -5.906 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.622 3.739 -4.302 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.863 3.570 -4.515 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.749 5.066 -7.198 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.388 5.362 -5.861 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.543 6.711 -6.552 1.00 0.00 H new ATOM 101 N PRO A 8 3.650 7.912 -1.927 1.00 0.00 N ATOM 102 CA PRO A 8 4.826 7.733 -1.075 1.00 0.00 C ATOM 103 C PRO A 8 4.954 6.288 -0.606 1.00 0.00 C ATOM 104 O PRO A 8 4.116 5.451 -0.937 1.00 0.00 O ATOM 105 CB PRO A 8 4.566 8.665 0.113 1.00 0.00 C ATOM 106 CG PRO A 8 3.094 8.890 0.112 1.00 0.00 C ATOM 107 CD PRO A 8 2.669 8.832 -1.327 1.00 0.00 C ATOM 0 HA PRO A 8 5.755 7.960 -1.598 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.895 8.213 1.049 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.109 9.604 0.004 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.582 8.129 0.701 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.846 9.855 0.554 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.650 8.459 -1.432 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.699 9.815 -1.796 1.00 0.00 H new ATOM 115 N PRO A 9 6.004 5.968 0.165 1.00 0.00 N ATOM 116 CA PRO A 9 6.224 4.610 0.664 1.00 0.00 C ATOM 117 C PRO A 9 5.178 4.198 1.698 1.00 0.00 C ATOM 118 O PRO A 9 5.501 3.912 2.853 1.00 0.00 O ATOM 119 CB PRO A 9 7.622 4.670 1.303 1.00 0.00 C ATOM 120 CG PRO A 9 8.215 5.964 0.849 1.00 0.00 C ATOM 121 CD PRO A 9 7.059 6.889 0.603 1.00 0.00 C ATOM 0 HA PRO A 9 6.146 3.870 -0.133 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.558 4.628 2.390 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.234 3.826 0.987 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.886 6.372 1.605 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.803 5.826 -0.058 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.775 7.432 1.504 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.290 7.634 -0.159 1.00 0.00 H new ATOM 129 N GLY A 10 3.923 4.163 1.268 1.00 0.00 N ATOM 130 CA GLY A 10 2.833 3.780 2.145 1.00 0.00 C ATOM 131 C GLY A 10 1.662 3.237 1.356 1.00 0.00 C ATOM 132 O GLY A 10 1.323 2.058 1.461 1.00 0.00 O ATOM 0 H GLY A 10 3.639 4.396 0.317 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.179 3.026 2.852 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.513 4.642 2.730 1.00 0.00 H new ATOM 136 N TRP A 11 1.060 4.098 0.544 1.00 0.00 N ATOM 137 CA TRP A 11 -0.061 3.704 -0.295 1.00 0.00 C ATOM 138 C TRP A 11 0.452 2.967 -1.522 1.00 0.00 C ATOM 139 O TRP A 11 0.927 3.585 -2.470 1.00 0.00 O ATOM 140 CB TRP A 11 -0.853 4.935 -0.731 1.00 0.00 C ATOM 141 CG TRP A 11 -2.145 4.605 -1.408 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.360 4.435 -0.816 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.346 4.404 -2.809 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.310 4.142 -1.767 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.710 4.116 -2.999 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.504 4.440 -3.924 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.249 3.867 -4.259 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.039 4.192 -5.170 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.399 3.910 -5.331 1.00 0.00 C ATOM 0 H TRP A 11 1.332 5.077 0.450 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.715 3.047 0.277 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.058 5.554 0.143 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.240 5.531 -1.407 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.550 4.518 0.244 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.299 3.972 -1.585 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.452 4.658 -3.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.299 3.648 -4.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.396 4.216 -6.037 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.787 3.722 -6.321 1.00 0.00 H new ATOM 160 N GLU A 12 0.373 1.646 -1.491 1.00 0.00 N ATOM 161 CA GLU A 12 0.853 0.832 -2.599 1.00 0.00 C ATOM 162 C GLU A 12 -0.266 -0.015 -3.200 1.00 0.00 C ATOM 163 O GLU A 12 -0.534 -1.119 -2.739 1.00 0.00 O ATOM 164 CB GLU A 12 1.992 -0.070 -2.121 1.00 0.00 C ATOM 165 CG GLU A 12 2.665 -0.843 -3.237 1.00 0.00 C ATOM 166 CD GLU A 12 3.281 0.061 -4.285 1.00 0.00 C ATOM 167 OE1 GLU A 12 2.549 0.497 -5.197 1.00 0.00 O ATOM 168 OE2 GLU A 12 4.498 0.334 -4.193 1.00 0.00 O ATOM 0 H GLU A 12 -0.018 1.115 -0.713 1.00 0.00 H new ATOM 0 HA GLU A 12 1.217 1.503 -3.377 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.738 0.540 -1.612 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.602 -0.775 -1.387 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.440 -1.483 -2.814 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.934 -1.498 -3.712 1.00 0.00 H new ATOM 175 N ARG A 13 -0.914 0.506 -4.238 1.00 0.00 N ATOM 176 CA ARG A 13 -1.999 -0.216 -4.899 1.00 0.00 C ATOM 177 C ARG A 13 -1.681 -0.449 -6.371 1.00 0.00 C ATOM 178 O ARG A 13 -1.601 0.497 -7.156 1.00 0.00 O ATOM 179 CB ARG A 13 -3.312 0.556 -4.768 1.00 0.00 C ATOM 180 CG ARG A 13 -4.503 -0.160 -5.386 1.00 0.00 C ATOM 181 CD ARG A 13 -5.490 0.825 -5.993 1.00 0.00 C ATOM 182 NE ARG A 13 -6.133 0.292 -7.192 1.00 0.00 N ATOM 183 CZ ARG A 13 -7.178 -0.532 -7.169 1.00 0.00 C ATOM 184 NH1 ARG A 13 -7.691 -0.934 -6.014 1.00 0.00 N ATOM 185 NH2 ARG A 13 -7.711 -0.956 -8.306 1.00 0.00 N ATOM 0 H ARG A 13 -0.709 1.421 -4.639 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.105 -1.184 -4.409 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.514 0.736 -3.712 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.199 1.531 -5.241 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.156 -0.850 -6.155 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.005 -0.758 -4.625 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.252 1.075 -5.255 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.971 1.751 -6.242 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.759 0.568 -8.100 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.285 -0.612 -5.136 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.492 -1.566 -6.004 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.320 -0.651 -9.197 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.512 -1.588 -8.290 1.00 0.00 H new ATOM 199 N ARG A 14 -1.502 -1.712 -6.744 1.00 0.00 N ATOM 200 CA ARG A 14 -1.192 -2.065 -8.124 1.00 0.00 C ATOM 201 C ARG A 14 -1.748 -3.443 -8.472 1.00 0.00 C ATOM 202 O ARG A 14 -2.517 -4.024 -7.708 1.00 0.00 O ATOM 203 CB ARG A 14 0.323 -2.045 -8.361 1.00 0.00 C ATOM 204 CG ARG A 14 1.105 -1.210 -7.355 1.00 0.00 C ATOM 205 CD ARG A 14 1.210 -1.888 -5.991 1.00 0.00 C ATOM 206 NE ARG A 14 1.017 -3.340 -6.050 1.00 0.00 N ATOM 207 CZ ARG A 14 1.811 -4.224 -5.446 1.00 0.00 C ATOM 208 NH1 ARG A 14 2.860 -3.822 -4.739 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.552 -5.521 -5.546 1.00 0.00 N ATOM 0 H ARG A 14 -1.566 -2.508 -6.109 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.662 -1.323 -8.770 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.697 -3.069 -8.334 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.517 -1.661 -9.363 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.106 -1.023 -7.743 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.622 -0.240 -7.239 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.189 -1.676 -5.562 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.467 -1.456 -5.320 1.00 0.00 H new ATOM 0 HE ARG A 14 0.226 -3.696 -6.587 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.066 -2.827 -4.653 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.460 -4.508 -4.281 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.747 -5.840 -6.084 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.158 -6.199 -5.085 1.00 0.00 H new ATOM 223 N VAL A 15 -1.350 -3.958 -9.632 1.00 0.00 N ATOM 224 CA VAL A 15 -1.804 -5.268 -10.084 1.00 0.00 C ATOM 225 C VAL A 15 -0.884 -6.373 -9.575 1.00 0.00 C ATOM 226 O VAL A 15 0.293 -6.134 -9.302 1.00 0.00 O ATOM 227 CB VAL A 15 -1.865 -5.345 -11.624 1.00 0.00 C ATOM 228 CG1 VAL A 15 -2.568 -6.621 -12.066 1.00 0.00 C ATOM 229 CG2 VAL A 15 -2.559 -4.121 -12.202 1.00 0.00 C ATOM 0 H VAL A 15 -0.714 -3.487 -10.276 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.806 -5.410 -9.678 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.844 -5.364 -12.005 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.602 -6.659 -13.155 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.022 -7.486 -11.690 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.584 -6.633 -11.670 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.589 -4.199 -13.289 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.576 -4.062 -11.814 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.010 -3.223 -11.918 1.00 0.00 H new ATOM 239 N ASP A 16 -1.424 -7.580 -9.454 1.00 0.00 N ATOM 240 CA ASP A 16 -0.646 -8.721 -8.983 1.00 0.00 C ATOM 241 C ASP A 16 -0.395 -9.711 -10.117 1.00 0.00 C ATOM 242 O ASP A 16 -1.264 -10.512 -10.460 1.00 0.00 O ATOM 243 CB ASP A 16 -1.365 -9.418 -7.825 1.00 0.00 C ATOM 244 CG ASP A 16 -2.723 -9.963 -8.225 1.00 0.00 C ATOM 245 OD1 ASP A 16 -3.713 -9.208 -8.143 1.00 0.00 O ATOM 246 OD2 ASP A 16 -2.795 -11.146 -8.620 1.00 0.00 O ATOM 0 H ASP A 16 -2.396 -7.794 -9.675 1.00 0.00 H new ATOM 0 HA ASP A 16 0.316 -8.352 -8.628 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.744 -10.234 -7.456 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.488 -8.714 -7.002 1.00 0.00 H new ATOM 289 N ARG A 20 -6.032 -9.081 -10.490 1.00 0.00 N ATOM 290 CA ARG A 20 -6.771 -7.913 -10.029 1.00 0.00 C ATOM 291 C ARG A 20 -5.842 -6.905 -9.365 1.00 0.00 C ATOM 292 O ARG A 20 -4.655 -7.169 -9.173 1.00 0.00 O ATOM 293 CB ARG A 20 -7.872 -8.336 -9.055 1.00 0.00 C ATOM 294 CG ARG A 20 -9.238 -8.471 -9.707 1.00 0.00 C ATOM 295 CD ARG A 20 -9.843 -7.109 -10.017 1.00 0.00 C ATOM 296 NE ARG A 20 -10.807 -7.173 -11.114 1.00 0.00 N ATOM 297 CZ ARG A 20 -10.500 -6.948 -12.391 1.00 0.00 C ATOM 298 NH1 ARG A 20 -9.256 -6.648 -12.745 1.00 0.00 N ATOM 299 NH2 ARG A 20 -11.443 -7.025 -13.320 1.00 0.00 N ATOM 0 HA ARG A 20 -7.227 -7.435 -10.896 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.599 -9.289 -8.601 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.934 -7.605 -8.249 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.148 -9.049 -10.627 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.905 -9.025 -9.046 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.334 -6.719 -9.125 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.048 -6.409 -10.274 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.774 -7.404 -10.888 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.525 -6.588 -12.037 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.032 -6.478 -13.725 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.401 -7.256 -13.056 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.210 -6.853 -14.298 1.00 0.00 H new ATOM 313 N ILE A 21 -6.389 -5.746 -9.021 1.00 0.00 N ATOM 314 CA ILE A 21 -5.611 -4.692 -8.382 1.00 0.00 C ATOM 315 C ILE A 21 -6.071 -4.454 -6.949 1.00 0.00 C ATOM 316 O ILE A 21 -7.252 -4.209 -6.698 1.00 0.00 O ATOM 317 CB ILE A 21 -5.715 -3.363 -9.156 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.541 -3.592 -10.660 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.681 -2.370 -8.644 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.540 -2.831 -11.503 1.00 0.00 C ATOM 0 H ILE A 21 -7.370 -5.512 -9.174 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.575 -5.031 -8.382 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.709 -2.948 -8.990 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.533 -3.297 -10.951 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.635 -4.657 -10.871 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.767 -1.436 -9.200 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.854 -2.179 -7.585 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.681 -2.783 -8.780 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.359 -3.039 -12.558 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.551 -3.143 -11.240 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.431 -1.762 -11.320 1.00 0.00 H new ATOM 332 N TYR A 22 -5.132 -4.513 -6.011 1.00 0.00 N ATOM 333 CA TYR A 22 -5.443 -4.289 -4.607 1.00 0.00 C ATOM 334 C TYR A 22 -4.617 -3.130 -4.065 1.00 0.00 C ATOM 335 O TYR A 22 -3.666 -2.682 -4.709 1.00 0.00 O ATOM 336 CB TYR A 22 -5.193 -5.558 -3.783 1.00 0.00 C ATOM 337 CG TYR A 22 -3.913 -6.286 -4.142 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.703 -5.606 -4.270 1.00 0.00 C ATOM 339 CD2 TYR A 22 -3.913 -7.660 -4.348 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.539 -6.276 -4.590 1.00 0.00 C ATOM 341 CE2 TYR A 22 -2.753 -8.335 -4.670 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.569 -7.640 -4.788 1.00 0.00 C ATOM 343 OH TYR A 22 -0.411 -8.310 -5.108 1.00 0.00 O ATOM 0 H TYR A 22 -4.150 -4.714 -6.199 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.500 -4.036 -4.525 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.163 -5.292 -2.726 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.035 -6.237 -3.917 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.676 -4.537 -4.116 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.838 -8.210 -4.254 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.610 -5.734 -4.685 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.773 -9.403 -4.829 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.544 -9.273 -4.982 1.00 0.00 H new ATOM 353 N TYR A 23 -4.983 -2.644 -2.890 1.00 0.00 N ATOM 354 CA TYR A 23 -4.273 -1.534 -2.273 1.00 0.00 C ATOM 355 C TYR A 23 -3.479 -2.018 -1.066 1.00 0.00 C ATOM 356 O TYR A 23 -3.974 -2.031 0.060 1.00 0.00 O ATOM 357 CB TYR A 23 -5.276 -0.430 -1.894 1.00 0.00 C ATOM 358 CG TYR A 23 -4.875 0.441 -0.721 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.549 0.796 -0.499 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.836 0.912 0.164 1.00 0.00 C ATOM 361 CE1 TYR A 23 -3.195 1.592 0.572 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.491 1.709 1.236 1.00 0.00 C ATOM 363 CZ TYR A 23 -4.169 2.046 1.438 1.00 0.00 C ATOM 364 OH TYR A 23 -3.819 2.839 2.505 1.00 0.00 O ATOM 0 H TYR A 23 -5.767 -3.000 -2.344 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.559 -1.115 -2.982 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.431 0.210 -2.763 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.234 -0.897 -1.667 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.784 0.443 -1.175 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.872 0.650 0.010 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.161 1.858 0.731 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.252 2.067 1.913 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.964 2.534 2.873 1.00 0.00 H new ATOM 374 N VAL A 24 -2.238 -2.420 -1.324 1.00 0.00 N ATOM 375 CA VAL A 24 -1.356 -2.912 -0.279 1.00 0.00 C ATOM 376 C VAL A 24 -0.537 -1.783 0.335 1.00 0.00 C ATOM 377 O VAL A 24 -0.274 -0.769 -0.309 1.00 0.00 O ATOM 378 CB VAL A 24 -0.416 -4.016 -0.813 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.366 -3.526 -2.019 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.523 -4.504 0.278 1.00 0.00 C ATOM 0 H VAL A 24 -1.822 -2.413 -2.255 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.989 -3.341 0.498 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.032 -4.858 -1.129 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.020 -4.321 -2.376 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.327 -3.243 -2.811 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.967 -2.662 -1.736 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.174 -5.281 -0.123 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.129 -3.672 0.636 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.060 -4.910 1.105 1.00 0.00 H new ATOM 390 N ASP A 25 -0.146 -1.966 1.591 1.00 0.00 N ATOM 391 CA ASP A 25 0.637 -0.966 2.304 1.00 0.00 C ATOM 392 C ASP A 25 2.078 -1.429 2.479 1.00 0.00 C ATOM 393 O ASP A 25 2.339 -2.467 3.087 1.00 0.00 O ATOM 394 CB ASP A 25 0.006 -0.675 3.667 1.00 0.00 C ATOM 395 CG ASP A 25 -0.060 0.809 3.968 1.00 0.00 C ATOM 396 OD1 ASP A 25 -0.905 1.501 3.363 1.00 0.00 O ATOM 397 OD2 ASP A 25 0.735 1.280 4.809 1.00 0.00 O ATOM 0 H ASP A 25 -0.360 -2.801 2.137 1.00 0.00 H new ATOM 0 HA ASP A 25 0.642 -0.050 1.713 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.000 -1.094 3.696 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.582 -1.176 4.445 1.00 0.00 H new ATOM 402 N HIS A 26 3.010 -0.651 1.942 1.00 0.00 N ATOM 403 CA HIS A 26 4.428 -0.976 2.034 1.00 0.00 C ATOM 404 C HIS A 26 4.962 -0.758 3.450 1.00 0.00 C ATOM 405 O HIS A 26 6.088 -1.148 3.762 1.00 0.00 O ATOM 406 CB HIS A 26 5.222 -0.127 1.038 1.00 0.00 C ATOM 407 CG HIS A 26 5.697 -0.894 -0.156 1.00 0.00 C ATOM 408 ND1 HIS A 26 5.402 -0.527 -1.453 1.00 0.00 N ATOM 409 CD2 HIS A 26 6.454 -2.014 -0.249 1.00 0.00 C ATOM 410 CE1 HIS A 26 5.954 -1.387 -2.290 1.00 0.00 C ATOM 411 NE2 HIS A 26 6.598 -2.299 -1.585 1.00 0.00 N ATOM 0 H HIS A 26 2.808 0.212 1.437 1.00 0.00 H new ATOM 0 HA HIS A 26 4.548 -2.032 1.790 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.599 0.702 0.703 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.083 0.306 1.547 1.00 0.00 H new ATOM 0 HD2 HIS A 26 6.867 -2.578 0.574 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.890 -1.350 -3.367 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.118 -3.087 -1.970 1.00 0.00 H new ATOM 420 N PHE A 27 4.155 -0.131 4.303 1.00 0.00 N ATOM 421 CA PHE A 27 4.561 0.135 5.679 1.00 0.00 C ATOM 422 C PHE A 27 3.949 -0.878 6.645 1.00 0.00 C ATOM 423 O PHE A 27 4.476 -1.102 7.736 1.00 0.00 O ATOM 424 CB PHE A 27 4.155 1.554 6.084 1.00 0.00 C ATOM 425 CG PHE A 27 5.222 2.291 6.843 1.00 0.00 C ATOM 426 CD1 PHE A 27 6.278 2.888 6.173 1.00 0.00 C ATOM 427 CD2 PHE A 27 5.169 2.386 8.223 1.00 0.00 C ATOM 428 CE1 PHE A 27 7.261 3.566 6.867 1.00 0.00 C ATOM 429 CE2 PHE A 27 6.150 3.064 8.923 1.00 0.00 C ATOM 430 CZ PHE A 27 7.197 3.654 8.245 1.00 0.00 C ATOM 0 H PHE A 27 3.220 0.201 4.066 1.00 0.00 H new ATOM 0 HA PHE A 27 5.646 0.041 5.732 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.901 2.120 5.188 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.254 1.505 6.695 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.333 2.822 5.096 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.352 1.925 8.759 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.079 4.027 6.333 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.097 3.132 10.000 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.965 4.183 8.790 1.00 0.00 H new ATOM 440 N THR A 28 2.833 -1.481 6.246 1.00 0.00 N ATOM 441 CA THR A 28 2.155 -2.462 7.089 1.00 0.00 C ATOM 442 C THR A 28 2.302 -3.873 6.524 1.00 0.00 C ATOM 443 O THR A 28 2.237 -4.853 7.266 1.00 0.00 O ATOM 444 CB THR A 28 0.671 -2.112 7.227 1.00 0.00 C ATOM 445 OG1 THR A 28 -0.050 -2.518 6.078 1.00 0.00 O ATOM 446 CG2 THR A 28 0.419 -0.633 7.429 1.00 0.00 C ATOM 0 H THR A 28 2.380 -1.309 5.348 1.00 0.00 H new ATOM 0 HA THR A 28 2.624 -2.435 8.073 1.00 0.00 H new ATOM 0 HB THR A 28 0.332 -2.646 8.115 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.996 -2.287 6.187 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.653 -0.455 7.519 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.920 -0.299 8.338 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.808 -0.078 6.576 1.00 0.00 H new ATOM 454 N ARG A 29 2.494 -3.967 5.206 1.00 0.00 N ATOM 455 CA ARG A 29 2.648 -5.255 4.521 1.00 0.00 C ATOM 456 C ARG A 29 1.294 -5.843 4.131 1.00 0.00 C ATOM 457 O ARG A 29 1.174 -6.514 3.106 1.00 0.00 O ATOM 458 CB ARG A 29 3.426 -6.254 5.386 1.00 0.00 C ATOM 459 CG ARG A 29 4.410 -7.102 4.599 1.00 0.00 C ATOM 460 CD ARG A 29 5.760 -6.415 4.471 1.00 0.00 C ATOM 461 NE ARG A 29 6.766 -7.288 3.869 1.00 0.00 N ATOM 462 CZ ARG A 29 6.860 -7.523 2.563 1.00 0.00 C ATOM 463 NH1 ARG A 29 6.012 -6.952 1.718 1.00 0.00 N ATOM 464 NH2 ARG A 29 7.804 -8.331 2.100 1.00 0.00 N ATOM 0 H ARG A 29 2.547 -3.159 4.586 1.00 0.00 H new ATOM 0 HA ARG A 29 3.217 -5.069 3.610 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.967 -5.708 6.159 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.719 -6.910 5.894 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.536 -8.066 5.092 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.007 -7.302 3.606 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.652 -5.515 3.865 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.100 -6.097 5.457 1.00 0.00 H new ATOM 0 HE ARG A 29 7.436 -7.745 4.488 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.284 -6.330 2.069 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.088 -7.135 0.717 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.459 -8.773 2.745 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.875 -8.511 1.098 1.00 0.00 H new ATOM 478 N THR A 30 0.271 -5.585 4.945 1.00 0.00 N ATOM 479 CA THR A 30 -1.069 -6.087 4.667 1.00 0.00 C ATOM 480 C THR A 30 -1.659 -5.373 3.460 1.00 0.00 C ATOM 481 O THR A 30 -1.110 -4.375 2.993 1.00 0.00 O ATOM 482 CB THR A 30 -1.978 -5.880 5.877 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.318 -6.260 7.072 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.273 -6.664 5.794 1.00 0.00 C ATOM 0 H THR A 30 0.347 -5.033 5.799 1.00 0.00 H new ATOM 0 HA THR A 30 -0.997 -7.154 4.454 1.00 0.00 H new ATOM 0 HB THR A 30 -2.217 -4.816 5.881 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.916 -6.118 7.835 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.872 -6.472 6.684 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.829 -6.355 4.909 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.050 -7.729 5.729 1.00 0.00 H new ATOM 492 N THR A 31 -2.780 -5.879 2.956 1.00 0.00 N ATOM 493 CA THR A 31 -3.421 -5.264 1.805 1.00 0.00 C ATOM 494 C THR A 31 -4.882 -4.971 2.054 1.00 0.00 C ATOM 495 O THR A 31 -5.517 -5.558 2.930 1.00 0.00 O ATOM 496 CB THR A 31 -3.320 -6.155 0.573 1.00 0.00 C ATOM 497 OG1 THR A 31 -2.010 -6.673 0.423 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.689 -5.435 -0.708 1.00 0.00 C ATOM 0 H THR A 31 -3.257 -6.703 3.323 1.00 0.00 H new ATOM 0 HA THR A 31 -2.891 -4.327 1.635 1.00 0.00 H new ATOM 0 HB THR A 31 -4.034 -6.961 0.739 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.973 -7.243 -0.374 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.598 -6.121 -1.550 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.716 -5.077 -0.641 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.019 -4.588 -0.856 1.00 0.00 H new ATOM 506 N THR A 32 -5.413 -4.077 1.235 1.00 0.00 N ATOM 507 CA THR A 32 -6.805 -3.712 1.308 1.00 0.00 C ATOM 508 C THR A 32 -7.379 -3.614 -0.101 1.00 0.00 C ATOM 509 O THR A 32 -6.853 -2.906 -0.958 1.00 0.00 O ATOM 510 CB THR A 32 -6.987 -2.397 2.064 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.716 -2.602 3.261 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.711 -1.345 1.257 1.00 0.00 C ATOM 0 H THR A 32 -4.889 -3.591 0.508 1.00 0.00 H new ATOM 0 HA THR A 32 -7.345 -4.483 1.859 1.00 0.00 H new ATOM 0 HB THR A 32 -5.979 -2.041 2.276 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.820 -1.748 3.731 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.809 -0.435 1.849 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.146 -1.129 0.350 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.702 -1.711 0.988 1.00 0.00 H new ATOM 520 N TRP A 33 -8.440 -4.356 -0.326 1.00 0.00 N ATOM 521 CA TRP A 33 -9.095 -4.407 -1.615 1.00 0.00 C ATOM 522 C TRP A 33 -10.326 -5.306 -1.526 1.00 0.00 C ATOM 523 O TRP A 33 -11.320 -5.107 -2.223 1.00 0.00 O ATOM 524 CB TRP A 33 -8.119 -4.962 -2.645 1.00 0.00 C ATOM 525 CG TRP A 33 -8.013 -6.456 -2.609 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.384 -7.334 -3.585 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.512 -7.242 -1.526 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.143 -8.623 -3.172 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.607 -8.592 -1.911 1.00 0.00 C ATOM 530 CE3 TRP A 33 -6.988 -6.935 -0.267 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.201 -9.629 -1.078 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.588 -7.962 0.555 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.696 -9.292 0.149 1.00 0.00 C ATOM 0 H TRP A 33 -8.876 -4.945 0.384 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.408 -3.406 -1.913 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.434 -4.650 -3.641 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.133 -4.530 -2.473 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.805 -7.057 -4.540 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.332 -9.465 -3.715 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.899 -5.908 0.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.281 -10.661 -1.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.184 -7.735 1.530 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.373 -10.075 0.819 1.00 0.00 H new ATOM 544 N GLN A 34 -10.227 -6.305 -0.649 1.00 0.00 N ATOM 545 CA GLN A 34 -11.301 -7.264 -0.436 1.00 0.00 C ATOM 546 C GLN A 34 -12.389 -6.673 0.453 1.00 0.00 C ATOM 547 O GLN A 34 -12.252 -6.631 1.676 1.00 0.00 O ATOM 548 CB GLN A 34 -10.742 -8.544 0.200 1.00 0.00 C ATOM 549 CG GLN A 34 -11.435 -9.811 -0.276 1.00 0.00 C ATOM 550 CD GLN A 34 -12.398 -10.371 0.752 1.00 0.00 C ATOM 551 OE1 GLN A 34 -12.043 -11.251 1.539 1.00 0.00 O ATOM 552 NE2 GLN A 34 -13.624 -9.864 0.753 1.00 0.00 N ATOM 0 H GLN A 34 -9.403 -6.468 -0.071 1.00 0.00 H new ATOM 0 HA GLN A 34 -11.742 -7.505 -1.403 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.678 -8.616 -0.023 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.837 -8.473 1.284 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.976 -9.600 -1.198 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.684 -10.564 -0.513 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.876 -9.137 0.084 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.315 -10.202 1.423 1.00 0.00 H new