USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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 11 GLN : amide:sc= -2.68! K(o=-2.7!,f=-0.24) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 159:sc= -0.0868 (180deg=-0.421) USER MOD Single : A 24 SER OG : rot 180:sc= -0.309 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N ILE A 3 -21.658 -9.652 -9.346 1.00 0.00 N ATOM 30 CA ILE A 3 -20.914 -10.825 -9.768 1.00 0.00 C ATOM 31 C ILE A 3 -20.249 -10.607 -11.124 1.00 0.00 C ATOM 32 O ILE A 3 -20.925 -10.433 -12.141 1.00 0.00 O ATOM 33 CB ILE A 3 -21.826 -12.063 -9.831 1.00 0.00 C ATOM 34 CG1 ILE A 3 -22.407 -12.344 -8.453 1.00 0.00 C ATOM 35 CG2 ILE A 3 -21.073 -13.274 -10.354 1.00 0.00 C ATOM 36 CD1 ILE A 3 -23.140 -13.665 -8.372 1.00 0.00 C ATOM 0 HA ILE A 3 -20.135 -10.995 -9.025 1.00 0.00 H new ATOM 0 HB ILE A 3 -22.641 -11.858 -10.525 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -21.602 -12.337 -7.718 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -23.091 -11.539 -8.184 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -21.743 -14.133 -10.387 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.700 -13.066 -11.357 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -20.234 -13.494 -9.694 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -23.529 -13.804 -7.363 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -23.966 -13.667 -9.083 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -22.454 -14.477 -8.611 1.00 0.00 H new ATOM 48 N PRO A 4 -18.904 -10.622 -11.150 1.00 0.00 N ATOM 49 CA PRO A 4 -18.129 -10.433 -12.378 1.00 0.00 C ATOM 50 C PRO A 4 -18.055 -11.704 -13.218 1.00 0.00 C ATOM 51 O PRO A 4 -18.774 -12.675 -12.967 1.00 0.00 O ATOM 52 CB PRO A 4 -16.743 -10.085 -11.848 1.00 0.00 C ATOM 53 CG PRO A 4 -16.643 -10.808 -10.547 1.00 0.00 C ATOM 54 CD PRO A 4 -18.033 -10.824 -9.970 1.00 0.00 C ATOM 0 HA PRO A 4 -18.569 -9.679 -13.031 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.963 -10.404 -12.539 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.629 -9.009 -11.713 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -16.270 -11.822 -10.692 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -15.948 -10.306 -9.874 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -18.248 -11.768 -9.470 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -18.169 -10.034 -9.231 1.00 0.00 H new ATOM 62 N ARG A 5 -17.153 -11.698 -14.192 1.00 0.00 N ATOM 63 CA ARG A 5 -16.935 -12.847 -15.059 1.00 0.00 C ATOM 64 C ARG A 5 -16.134 -13.892 -14.295 1.00 0.00 C ATOM 65 O ARG A 5 -15.132 -13.563 -13.652 1.00 0.00 O ATOM 66 CB ARG A 5 -16.188 -12.413 -16.325 1.00 0.00 C ATOM 67 CG ARG A 5 -15.990 -13.522 -17.342 1.00 0.00 C ATOM 68 CD ARG A 5 -15.103 -13.058 -18.488 1.00 0.00 C ATOM 69 NE ARG A 5 -13.786 -12.614 -18.020 1.00 0.00 N ATOM 70 CZ ARG A 5 -12.816 -13.442 -17.628 1.00 0.00 C ATOM 71 NH1 ARG A 5 -12.973 -14.751 -17.740 1.00 0.00 N ATOM 72 NH2 ARG A 5 -11.688 -12.955 -17.138 1.00 0.00 N ATOM 0 H ARG A 5 -16.555 -10.899 -14.402 1.00 0.00 H new ATOM 0 HA ARG A 5 -17.892 -13.274 -15.360 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -16.737 -11.598 -16.796 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -15.213 -12.018 -16.040 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.541 -14.389 -16.857 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -16.957 -13.840 -17.732 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.978 -13.872 -19.202 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.593 -12.241 -19.018 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.600 -11.611 -17.993 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.837 -15.130 -18.127 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.230 -15.381 -17.439 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.560 -11.946 -17.060 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.947 -13.588 -16.838 1.00 0.00 H new ATOM 86 N ALA A 6 -16.580 -15.137 -14.351 1.00 0.00 N ATOM 87 CA ALA A 6 -15.902 -16.212 -13.648 1.00 0.00 C ATOM 88 C ALA A 6 -14.481 -16.384 -14.172 1.00 0.00 C ATOM 89 O ALA A 6 -14.275 -16.519 -15.379 1.00 0.00 O ATOM 90 CB ALA A 6 -16.680 -17.513 -13.785 1.00 0.00 C ATOM 0 H ALA A 6 -17.406 -15.427 -14.875 1.00 0.00 H new ATOM 0 HA ALA A 6 -15.849 -15.950 -12.591 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -16.157 -18.307 -13.252 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -17.677 -17.387 -13.362 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -16.764 -17.777 -14.839 1.00 0.00 H new ATOM 96 N PRO A 7 -13.484 -16.382 -13.266 1.00 0.00 N ATOM 97 CA PRO A 7 -12.069 -16.543 -13.628 1.00 0.00 C ATOM 98 C PRO A 7 -11.753 -17.977 -14.035 1.00 0.00 C ATOM 99 O PRO A 7 -11.037 -18.693 -13.337 1.00 0.00 O ATOM 100 CB PRO A 7 -11.335 -16.173 -12.339 1.00 0.00 C ATOM 101 CG PRO A 7 -12.298 -16.526 -11.254 1.00 0.00 C ATOM 102 CD PRO A 7 -13.664 -16.223 -11.809 1.00 0.00 C ATOM 0 HA PRO A 7 -11.783 -15.930 -14.483 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.402 -16.727 -12.239 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.080 -15.113 -12.316 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.211 -17.577 -10.980 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.103 -15.944 -10.353 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -14.417 -16.908 -11.420 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -13.988 -15.214 -11.552 1.00 0.00 H new ATOM 110 N ARG A 8 -12.314 -18.386 -15.153 1.00 0.00 N ATOM 111 CA ARG A 8 -12.134 -19.730 -15.668 1.00 0.00 C ATOM 112 C ARG A 8 -10.904 -19.843 -16.543 1.00 0.00 C ATOM 113 O ARG A 8 -10.945 -20.242 -17.711 1.00 0.00 O ATOM 114 CB ARG A 8 -13.369 -20.149 -16.404 1.00 0.00 C ATOM 115 CG ARG A 8 -13.816 -19.173 -17.486 1.00 0.00 C ATOM 116 CD ARG A 8 -15.333 -19.075 -17.550 1.00 0.00 C ATOM 117 NE ARG A 8 -15.981 -20.387 -17.566 1.00 0.00 N ATOM 118 CZ ARG A 8 -15.906 -21.249 -18.575 1.00 0.00 C ATOM 119 NH1 ARG A 8 -15.227 -20.933 -19.671 1.00 0.00 N ATOM 120 NH2 ARG A 8 -16.525 -22.416 -18.497 1.00 0.00 N ATOM 0 H ARG A 8 -12.910 -17.795 -15.733 1.00 0.00 H new ATOM 0 HA ARG A 8 -11.974 -20.404 -14.826 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -13.193 -21.123 -16.860 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -14.180 -20.275 -15.687 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -13.394 -18.188 -17.287 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -13.429 -19.496 -18.452 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -15.693 -18.506 -16.693 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -15.620 -18.521 -18.444 1.00 0.00 H new ATOM 0 HE ARG A 8 -16.527 -20.658 -16.748 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -14.762 -20.028 -19.740 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -15.170 -21.595 -20.445 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -17.060 -22.655 -17.662 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -16.467 -23.077 -19.272 1.00 0.00 H new ATOM 134 N ASP A 9 -9.818 -19.487 -15.931 1.00 0.00 N ATOM 135 CA ASP A 9 -8.500 -19.510 -16.546 1.00 0.00 C ATOM 136 C ASP A 9 -7.724 -20.751 -16.112 1.00 0.00 C ATOM 137 O ASP A 9 -6.565 -20.677 -15.698 1.00 0.00 O ATOM 138 CB ASP A 9 -7.754 -18.227 -16.164 1.00 0.00 C ATOM 139 CG ASP A 9 -7.566 -18.049 -14.666 1.00 0.00 C ATOM 140 OD1 ASP A 9 -7.981 -18.928 -13.883 1.00 0.00 O ATOM 141 OD2 ASP A 9 -7.001 -17.017 -14.269 1.00 0.00 O ATOM 0 H ASP A 9 -9.809 -19.162 -14.964 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.601 -19.555 -17.630 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.776 -18.229 -16.646 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.301 -17.370 -16.557 1.00 0.00 H new ATOM 146 N GLY A 10 -8.388 -21.889 -16.194 1.00 0.00 N ATOM 147 CA GLY A 10 -7.784 -23.138 -15.784 1.00 0.00 C ATOM 148 C GLY A 10 -8.462 -23.654 -14.538 1.00 0.00 C ATOM 149 O GLY A 10 -8.092 -24.692 -13.990 1.00 0.00 O ATOM 0 H GLY A 10 -9.344 -21.972 -16.540 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.868 -23.873 -16.585 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.720 -22.993 -15.596 1.00 0.00 H new ATOM 153 N GLN A 11 -9.479 -22.910 -14.114 1.00 0.00 N ATOM 154 CA GLN A 11 -10.276 -23.221 -12.963 1.00 0.00 C ATOM 155 C GLN A 11 -11.738 -23.020 -13.324 1.00 0.00 C ATOM 156 O GLN A 11 -12.194 -21.907 -13.580 1.00 0.00 O ATOM 157 CB GLN A 11 -9.900 -22.345 -11.767 1.00 0.00 C ATOM 158 CG GLN A 11 -8.695 -22.847 -10.981 1.00 0.00 C ATOM 159 CD GLN A 11 -7.379 -22.255 -11.448 1.00 0.00 C ATOM 160 OE1 GLN A 11 -6.314 -22.610 -10.941 1.00 0.00 O ATOM 161 NE2 GLN A 11 -7.442 -21.339 -12.400 1.00 0.00 N ATOM 0 H GLN A 11 -9.768 -22.053 -14.585 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.096 -24.256 -12.673 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -9.694 -21.335 -12.121 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -10.756 -22.279 -11.096 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.836 -22.612 -9.926 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.645 -23.933 -11.062 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.345 -21.073 -12.793 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.588 -20.898 -12.741 1.00 0.00 H new ATOM 170 N ALA A 12 -12.444 -24.118 -13.359 1.00 0.00 N ATOM 171 CA ALA A 12 -13.855 -24.140 -13.703 1.00 0.00 C ATOM 172 C ALA A 12 -14.719 -23.808 -12.499 1.00 0.00 C ATOM 173 O ALA A 12 -14.843 -24.621 -11.591 1.00 0.00 O ATOM 174 CB ALA A 12 -14.211 -25.516 -14.227 1.00 0.00 C ATOM 0 H ALA A 12 -12.058 -25.038 -13.148 1.00 0.00 H new ATOM 0 HA ALA A 12 -14.042 -23.386 -14.467 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -15.269 -25.543 -14.488 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.613 -25.734 -15.112 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.008 -26.262 -13.459 1.00 0.00 H new ATOM 180 N TYR A 13 -15.324 -22.630 -12.483 1.00 0.00 N ATOM 181 CA TYR A 13 -16.168 -22.265 -11.358 1.00 0.00 C ATOM 182 C TYR A 13 -17.628 -22.572 -11.622 1.00 0.00 C ATOM 183 O TYR A 13 -18.156 -22.280 -12.698 1.00 0.00 O ATOM 184 CB TYR A 13 -16.010 -20.793 -10.948 1.00 0.00 C ATOM 185 CG TYR A 13 -14.778 -20.521 -10.121 1.00 0.00 C ATOM 186 CD1 TYR A 13 -13.741 -21.437 -10.041 1.00 0.00 C ATOM 187 CD2 TYR A 13 -14.664 -19.344 -9.407 1.00 0.00 C ATOM 188 CE1 TYR A 13 -12.624 -21.181 -9.277 1.00 0.00 C ATOM 189 CE2 TYR A 13 -13.552 -19.076 -8.643 1.00 0.00 C ATOM 190 CZ TYR A 13 -12.534 -19.998 -8.577 1.00 0.00 C ATOM 191 OH TYR A 13 -11.420 -19.736 -7.818 1.00 0.00 O ATOM 0 H TYR A 13 -15.249 -21.926 -13.217 1.00 0.00 H new ATOM 0 HA TYR A 13 -15.826 -22.881 -10.526 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -15.977 -20.177 -11.846 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -16.890 -20.486 -10.383 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.810 -22.367 -10.587 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -15.464 -18.620 -9.449 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.823 -21.904 -9.227 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.479 -18.146 -8.098 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.515 -18.860 -7.390 1.00 0.00 H new ATOM 201 N VAL A 14 -18.273 -23.138 -10.613 1.00 0.00 N ATOM 202 CA VAL A 14 -19.679 -23.466 -10.677 1.00 0.00 C ATOM 203 C VAL A 14 -20.465 -22.367 -9.981 1.00 0.00 C ATOM 204 O VAL A 14 -19.918 -21.618 -9.163 1.00 0.00 O ATOM 205 CB VAL A 14 -19.982 -24.854 -10.057 1.00 0.00 C ATOM 206 CG1 VAL A 14 -19.481 -24.945 -8.625 1.00 0.00 C ATOM 207 CG2 VAL A 14 -21.462 -25.197 -10.118 1.00 0.00 C ATOM 0 H VAL A 14 -17.830 -23.381 -9.727 1.00 0.00 H new ATOM 0 HA VAL A 14 -19.981 -23.529 -11.723 1.00 0.00 H new ATOM 0 HB VAL A 14 -19.444 -25.586 -10.660 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -19.710 -25.931 -8.221 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -18.403 -24.787 -8.606 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -19.970 -24.182 -8.019 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -21.627 -26.178 -9.672 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -22.032 -24.448 -9.568 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -21.790 -25.211 -11.157 1.00 0.00 H new ATOM 217 N ARG A 15 -21.728 -22.260 -10.335 1.00 0.00 N ATOM 218 CA ARG A 15 -22.599 -21.228 -9.785 1.00 0.00 C ATOM 219 C ARG A 15 -23.215 -21.612 -8.452 1.00 0.00 C ATOM 220 O ARG A 15 -23.942 -22.601 -8.345 1.00 0.00 O ATOM 221 CB ARG A 15 -23.736 -20.900 -10.754 1.00 0.00 C ATOM 222 CG ARG A 15 -23.279 -20.444 -12.129 1.00 0.00 C ATOM 223 CD ARG A 15 -24.470 -20.041 -12.974 1.00 0.00 C ATOM 224 NE ARG A 15 -25.472 -21.100 -13.006 1.00 0.00 N ATOM 225 CZ ARG A 15 -26.727 -20.930 -13.414 1.00 0.00 C ATOM 226 NH1 ARG A 15 -27.143 -19.732 -13.802 1.00 0.00 N ATOM 227 NH2 ARG A 15 -27.562 -21.957 -13.428 1.00 0.00 N ATOM 0 H ARG A 15 -22.183 -22.878 -11.007 1.00 0.00 H new ATOM 0 HA ARG A 15 -21.957 -20.360 -9.631 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -24.365 -21.783 -10.868 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -24.358 -20.120 -10.314 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.593 -19.603 -12.031 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.730 -21.247 -12.622 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -24.913 -19.129 -12.573 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -24.141 -19.816 -13.989 1.00 0.00 H new ATOM 0 HE ARG A 15 -25.193 -22.031 -12.696 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -26.501 -18.940 -13.788 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -28.105 -19.603 -14.115 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -27.243 -22.878 -13.126 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -28.524 -21.828 -13.741 1.00 0.00 H new ATOM 241 N LYS A 16 -22.988 -20.769 -7.466 1.00 0.00 N ATOM 242 CA LYS A 16 -23.581 -20.936 -6.151 1.00 0.00 C ATOM 243 C LYS A 16 -24.430 -19.721 -5.911 1.00 0.00 C ATOM 244 O LYS A 16 -24.458 -18.839 -6.769 1.00 0.00 O ATOM 245 CB LYS A 16 -22.532 -21.080 -5.048 1.00 0.00 C ATOM 246 CG LYS A 16 -21.846 -22.437 -5.027 1.00 0.00 C ATOM 247 CD LYS A 16 -22.850 -23.586 -4.988 1.00 0.00 C ATOM 248 CE LYS A 16 -22.177 -24.908 -4.623 1.00 0.00 C ATOM 249 NZ LYS A 16 -21.606 -24.888 -3.247 1.00 0.00 N ATOM 0 H LYS A 16 -22.388 -19.949 -7.551 1.00 0.00 H new ATOM 0 HA LYS A 16 -24.167 -21.855 -6.124 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -21.777 -20.304 -5.174 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -23.008 -20.909 -4.082 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -21.215 -22.537 -5.910 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -21.191 -22.498 -4.158 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -23.632 -23.362 -4.262 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -23.335 -23.680 -5.960 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -22.903 -25.717 -4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -21.384 -25.120 -5.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -21.485 -25.863 -2.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -20.683 -24.409 -3.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -22.251 -24.377 -2.611 1.00 0.00 H new ATOM 263 N ASP A 17 -25.124 -19.640 -4.784 1.00 0.00 N ATOM 264 CA ASP A 17 -25.947 -18.465 -4.552 1.00 0.00 C ATOM 265 C ASP A 17 -25.052 -17.259 -4.394 1.00 0.00 C ATOM 266 O ASP A 17 -24.456 -17.023 -3.342 1.00 0.00 O ATOM 267 CB ASP A 17 -26.837 -18.560 -3.340 1.00 0.00 C ATOM 268 CG ASP A 17 -27.086 -19.972 -2.869 1.00 0.00 C ATOM 269 OD1 ASP A 17 -27.644 -20.773 -3.647 1.00 0.00 O ATOM 270 OD2 ASP A 17 -26.724 -20.285 -1.717 1.00 0.00 O ATOM 0 H ASP A 17 -25.135 -20.343 -4.045 1.00 0.00 H new ATOM 0 HA ASP A 17 -26.604 -18.381 -5.418 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -26.387 -17.991 -2.526 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -27.794 -18.090 -3.567 1.00 0.00 H new ATOM 275 N GLY A 18 -24.983 -16.527 -5.462 1.00 0.00 N ATOM 276 CA GLY A 18 -24.178 -15.327 -5.549 1.00 0.00 C ATOM 277 C GLY A 18 -22.683 -15.563 -5.363 1.00 0.00 C ATOM 278 O GLY A 18 -21.928 -14.609 -5.161 1.00 0.00 O ATOM 0 H GLY A 18 -25.491 -16.743 -6.320 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -24.343 -14.862 -6.521 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -24.519 -14.618 -4.794 1.00 0.00 H new ATOM 282 N GLU A 19 -22.251 -16.823 -5.398 1.00 0.00 N ATOM 283 CA GLU A 19 -20.830 -17.155 -5.194 1.00 0.00 C ATOM 284 C GLU A 19 -20.207 -17.958 -6.341 1.00 0.00 C ATOM 285 O GLU A 19 -20.857 -18.811 -6.943 1.00 0.00 O ATOM 286 CB GLU A 19 -20.679 -17.946 -3.889 1.00 0.00 C ATOM 287 CG GLU A 19 -21.011 -17.148 -2.646 1.00 0.00 C ATOM 288 CD GLU A 19 -19.911 -16.182 -2.275 1.00 0.00 C ATOM 289 OE1 GLU A 19 -18.795 -16.644 -1.972 1.00 0.00 O ATOM 290 OE2 GLU A 19 -20.152 -14.963 -2.296 1.00 0.00 O ATOM 0 H GLU A 19 -22.854 -17.629 -5.564 1.00 0.00 H new ATOM 0 HA GLU A 19 -20.295 -16.206 -5.152 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -21.326 -18.822 -3.930 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -19.654 -18.310 -3.813 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -21.937 -16.596 -2.808 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -21.188 -17.831 -1.815 1.00 0.00 H new ATOM 297 N TRP A 20 -18.909 -17.730 -6.565 1.00 0.00 N ATOM 298 CA TRP A 20 -18.143 -18.480 -7.561 1.00 0.00 C ATOM 299 C TRP A 20 -17.175 -19.380 -6.834 1.00 0.00 C ATOM 300 O TRP A 20 -16.495 -18.964 -5.892 1.00 0.00 O ATOM 301 CB TRP A 20 -17.383 -17.579 -8.543 1.00 0.00 C ATOM 302 CG TRP A 20 -18.216 -17.065 -9.670 1.00 0.00 C ATOM 303 CD1 TRP A 20 -18.458 -15.763 -10.004 1.00 0.00 C ATOM 304 CD2 TRP A 20 -18.906 -17.861 -10.630 1.00 0.00 C ATOM 305 NE1 TRP A 20 -19.259 -15.711 -11.124 1.00 0.00 N ATOM 306 CE2 TRP A 20 -19.547 -16.987 -11.523 1.00 0.00 C ATOM 307 CE3 TRP A 20 -19.040 -19.232 -10.818 1.00 0.00 C ATOM 308 CZ2 TRP A 20 -20.316 -17.448 -12.590 1.00 0.00 C ATOM 309 CZ3 TRP A 20 -19.798 -19.691 -11.872 1.00 0.00 C ATOM 310 CH2 TRP A 20 -20.428 -18.801 -12.751 1.00 0.00 C ATOM 0 H TRP A 20 -18.365 -17.027 -6.065 1.00 0.00 H new ATOM 0 HA TRP A 20 -18.847 -19.057 -8.160 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -16.969 -16.732 -7.996 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -16.541 -18.136 -8.953 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -18.079 -14.904 -9.471 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -19.584 -14.859 -11.581 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -18.557 -19.927 -10.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -20.806 -16.762 -13.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -19.909 -20.755 -12.023 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -21.013 -19.191 -13.571 1.00 0.00 H new ATOM 321 N VAL A 21 -17.180 -20.625 -7.238 1.00 0.00 N ATOM 322 CA VAL A 21 -16.373 -21.640 -6.605 1.00 0.00 C ATOM 323 C VAL A 21 -15.791 -22.602 -7.618 1.00 0.00 C ATOM 324 O VAL A 21 -16.388 -22.834 -8.656 1.00 0.00 O ATOM 325 CB VAL A 21 -17.260 -22.442 -5.666 1.00 0.00 C ATOM 326 CG1 VAL A 21 -16.982 -22.121 -4.218 1.00 0.00 C ATOM 327 CG2 VAL A 21 -18.712 -22.191 -5.998 1.00 0.00 C ATOM 0 H VAL A 21 -17.744 -20.965 -8.017 1.00 0.00 H new ATOM 0 HA VAL A 21 -15.557 -21.145 -6.077 1.00 0.00 H new ATOM 0 HB VAL A 21 -17.034 -23.499 -5.808 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -17.637 -22.716 -3.581 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -15.942 -22.354 -3.987 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -17.165 -21.062 -4.038 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -19.345 -22.767 -5.323 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -18.933 -21.130 -5.885 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -18.908 -22.494 -7.026 1.00 0.00 H new ATOM 337 N LEU A 22 -14.655 -23.200 -7.302 1.00 0.00 N ATOM 338 CA LEU A 22 -14.050 -24.153 -8.205 1.00 0.00 C ATOM 339 C LEU A 22 -14.804 -25.467 -8.131 1.00 0.00 C ATOM 340 O LEU A 22 -15.247 -25.867 -7.054 1.00 0.00 O ATOM 341 CB LEU A 22 -12.570 -24.353 -7.884 1.00 0.00 C ATOM 342 CG LEU A 22 -11.794 -25.060 -8.987 1.00 0.00 C ATOM 343 CD1 LEU A 22 -12.069 -24.411 -10.316 1.00 0.00 C ATOM 344 CD2 LEU A 22 -10.304 -25.057 -8.710 1.00 0.00 C ATOM 0 H LEU A 22 -14.141 -23.042 -6.435 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.111 -23.764 -9.221 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.114 -23.381 -7.697 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.482 -24.929 -6.963 1.00 0.00 H new ATOM 0 HG LEU A 22 -12.130 -26.097 -9.014 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.508 -24.926 -11.096 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -13.135 -24.471 -10.536 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -11.764 -23.365 -10.280 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.783 -25.570 -9.518 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.948 -24.029 -8.644 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.108 -25.570 -7.768 1.00 0.00 H new ATOM 356 N LEU A 23 -14.989 -26.122 -9.269 1.00 0.00 N ATOM 357 CA LEU A 23 -15.740 -27.365 -9.277 1.00 0.00 C ATOM 358 C LEU A 23 -14.863 -28.546 -9.640 1.00 0.00 C ATOM 359 O LEU A 23 -15.145 -29.675 -9.256 1.00 0.00 O ATOM 360 CB LEU A 23 -16.889 -27.261 -10.266 1.00 0.00 C ATOM 361 CG LEU A 23 -16.535 -27.628 -11.700 1.00 0.00 C ATOM 362 CD1 LEU A 23 -16.844 -29.087 -11.983 1.00 0.00 C ATOM 363 CD2 LEU A 23 -17.262 -26.726 -12.678 1.00 0.00 C ATOM 0 H LEU A 23 -14.638 -25.821 -10.178 1.00 0.00 H new ATOM 0 HA LEU A 23 -16.126 -27.530 -8.271 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -17.698 -27.909 -9.930 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -17.271 -26.240 -10.251 1.00 0.00 H new ATOM 0 HG LEU A 23 -15.463 -27.482 -11.830 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -16.581 -29.321 -13.015 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -16.266 -29.719 -11.309 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -17.907 -29.270 -11.829 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -16.995 -27.005 -13.697 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -18.338 -26.834 -12.542 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -16.976 -25.690 -12.499 1.00 0.00 H new ATOM 375 N SER A 24 -13.819 -28.273 -10.411 1.00 0.00 N ATOM 376 CA SER A 24 -12.882 -29.308 -10.857 1.00 0.00 C ATOM 377 C SER A 24 -12.458 -30.182 -9.699 1.00 0.00 C ATOM 378 O SER A 24 -12.417 -31.409 -9.790 1.00 0.00 O ATOM 379 CB SER A 24 -11.647 -28.656 -11.453 1.00 0.00 C ATOM 380 OG SER A 24 -11.222 -27.561 -10.664 1.00 0.00 O ATOM 0 H SER A 24 -13.594 -27.336 -10.746 1.00 0.00 H new ATOM 0 HA SER A 24 -13.383 -29.923 -11.605 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.844 -29.389 -11.527 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.863 -28.317 -12.466 1.00 0.00 H new ATOM 0 HG SER A 24 -10.424 -27.158 -11.066 1.00 0.00 H new ATOM 386 N THR A 25 -12.143 -29.503 -8.627 1.00 0.00 N ATOM 387 CA THR A 25 -11.698 -30.111 -7.390 1.00 0.00 C ATOM 388 C THR A 25 -12.679 -31.150 -6.850 1.00 0.00 C ATOM 389 O THR A 25 -12.283 -32.126 -6.210 1.00 0.00 O ATOM 390 CB THR A 25 -11.509 -29.002 -6.370 1.00 0.00 C ATOM 391 OG1 THR A 25 -12.681 -28.208 -6.289 1.00 0.00 O ATOM 392 CG2 THR A 25 -10.371 -28.075 -6.711 1.00 0.00 C ATOM 0 H THR A 25 -12.188 -28.485 -8.584 1.00 0.00 H new ATOM 0 HA THR A 25 -10.766 -30.642 -7.583 1.00 0.00 H new ATOM 0 HB THR A 25 -11.289 -29.501 -5.426 1.00 0.00 H new ATOM 0 HG1 THR A 25 -12.549 -27.497 -5.627 1.00 0.00 H new ATOM 0 HG21 THR A 25 -10.287 -27.305 -5.945 1.00 0.00 H new ATOM 0 HG22 THR A 25 -9.441 -28.642 -6.759 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.560 -27.607 -7.677 1.00 0.00 H new ATOM 400 N PHE A 26 -13.957 -30.909 -7.094 1.00 0.00 N ATOM 401 CA PHE A 26 -15.034 -31.786 -6.627 1.00 0.00 C ATOM 402 C PHE A 26 -14.899 -33.217 -7.144 1.00 0.00 C ATOM 403 O PHE A 26 -15.251 -34.164 -6.440 1.00 0.00 O ATOM 404 CB PHE A 26 -16.403 -31.228 -7.044 1.00 0.00 C ATOM 405 CG PHE A 26 -16.790 -29.941 -6.358 1.00 0.00 C ATOM 406 CD1 PHE A 26 -15.932 -29.331 -5.456 1.00 0.00 C ATOM 407 CD2 PHE A 26 -18.023 -29.353 -6.596 1.00 0.00 C ATOM 408 CE1 PHE A 26 -16.290 -28.166 -4.812 1.00 0.00 C ATOM 409 CE2 PHE A 26 -18.386 -28.187 -5.951 1.00 0.00 C ATOM 410 CZ PHE A 26 -17.518 -27.594 -5.053 1.00 0.00 C ATOM 0 H PHE A 26 -14.284 -30.100 -7.622 1.00 0.00 H new ATOM 0 HA PHE A 26 -14.955 -31.815 -5.540 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -16.401 -31.064 -8.122 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.166 -31.979 -6.837 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.968 -29.775 -5.255 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -18.707 -29.812 -7.294 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -15.606 -27.702 -4.117 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -19.348 -27.738 -6.148 1.00 0.00 H new ATOM 0 HZ PHE A 26 -17.803 -26.686 -4.543 1.00 0.00 H new ATOM 420 N LEU A 27 -14.400 -33.381 -8.361 1.00 0.00 N ATOM 421 CA LEU A 27 -14.241 -34.713 -8.932 1.00 0.00 C ATOM 422 C LEU A 27 -12.778 -34.992 -9.252 1.00 0.00 C ATOM 423 O LEU A 27 -12.143 -35.753 -8.503 1.00 0.00 O ATOM 424 CB LEU A 27 -15.106 -34.872 -10.189 1.00 0.00 C ATOM 425 CG LEU A 27 -15.131 -36.282 -10.782 1.00 0.00 C ATOM 426 CD1 LEU A 27 -15.719 -37.274 -9.791 1.00 0.00 C ATOM 427 CD2 LEU A 27 -15.914 -36.297 -12.084 1.00 0.00 C ATOM 428 OXT LEU A 27 -12.273 -34.449 -10.249 1.00 0.00 O ATOM 0 H LEU A 27 -14.101 -32.618 -8.968 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.575 -35.440 -8.192 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.127 -34.577 -9.949 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.745 -34.180 -10.950 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.105 -36.583 -10.993 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -15.727 -38.270 -10.234 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.114 -37.285 -8.885 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.739 -36.979 -9.543 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.922 -37.308 -12.492 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.938 -35.973 -11.897 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.445 -35.621 -12.799 1.00 0.00 H new