USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 270 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 13 HIS : no HD1:sc= -2.74! X(o=-3.9!,f=-3.5) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 134:sc= -1.19 (180deg=-2.2!) USER MOD Single : A 1 ASP N :NH3+ -175:sc= -0.176 (180deg=-0.295) USER MOD Single : A 6 HIS : no HD1:sc= -0.244 X(o=-0.24,f=-0.4) USER MOD Single : A 8 SER OG : rot 95:sc= 0.468 USER MOD Single : A 10 TYR OH : rot -37:sc= 0.856 USER MOD Single : A 14 HIS : no HD1:sc= -0.245 X(o=-0.25,f=-0.085) USER MOD Single : A 15 GLN : amide:sc= -2.16 X(o=-2.2,f=-2) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl -116:sc= -0.0351 (180deg=-0.331) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -20.528 -2.197 2.688 1.00 0.00 N ATOM 2 CA ASP A 1 -19.080 -2.136 2.597 1.00 0.00 C ATOM 3 C ASP A 1 -18.669 -2.027 1.125 1.00 0.00 C ATOM 4 O ASP A 1 -17.498 -1.815 0.819 1.00 0.00 O ATOM 5 CB ASP A 1 -18.436 -3.400 3.174 1.00 0.00 C ATOM 6 CG ASP A 1 -18.221 -3.380 4.688 1.00 0.00 C ATOM 7 OD1 ASP A 1 -17.243 -2.728 5.114 1.00 0.00 O ATOM 8 OD2 ASP A 1 -19.038 -4.019 5.386 1.00 0.00 O ATOM 0 H1 ASP A 1 -20.814 -2.186 3.688 1.00 0.00 H new ATOM 0 H2 ASP A 1 -20.941 -1.377 2.200 1.00 0.00 H new ATOM 0 H3 ASP A 1 -20.867 -3.073 2.241 1.00 0.00 H new ATOM 0 HA ASP A 1 -18.744 -1.268 3.165 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -19.062 -4.256 2.922 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -17.473 -3.554 2.687 1.00 0.00 H new ATOM 12 N ALA A 2 -19.658 -2.177 0.257 1.00 0.00 N ATOM 13 CA ALA A 2 -19.415 -2.099 -1.174 1.00 0.00 C ATOM 14 C ALA A 2 -20.748 -2.196 -1.919 1.00 0.00 C ATOM 15 O ALA A 2 -21.273 -3.291 -2.117 1.00 0.00 O ATOM 16 CB ALA A 2 -18.433 -3.198 -1.587 1.00 0.00 C ATOM 0 H ALA A 2 -20.629 -2.352 0.516 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.961 -1.143 -1.435 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.251 -3.139 -2.660 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.493 -3.066 -1.052 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.855 -4.173 -1.344 1.00 0.00 H new ATOM 22 N GLU A 3 -21.256 -1.038 -2.313 1.00 0.00 N ATOM 23 CA GLU A 3 -22.517 -0.980 -3.032 1.00 0.00 C ATOM 24 C GLU A 3 -22.430 0.039 -4.171 1.00 0.00 C ATOM 25 O GLU A 3 -23.445 0.394 -4.768 1.00 0.00 O ATOM 26 CB GLU A 3 -23.672 -0.647 -2.086 1.00 0.00 C ATOM 27 CG GLU A 3 -24.665 -1.809 -2.004 1.00 0.00 C ATOM 28 CD GLU A 3 -26.104 -1.296 -1.933 1.00 0.00 C ATOM 29 OE1 GLU A 3 -26.368 -0.469 -1.032 1.00 0.00 O ATOM 30 OE2 GLU A 3 -26.909 -1.742 -2.778 1.00 0.00 O ATOM 0 H GLU A 3 -20.817 -0.132 -2.148 1.00 0.00 H new ATOM 0 HA GLU A 3 -22.715 -1.962 -3.462 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -23.281 -0.427 -1.093 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -24.184 0.250 -2.433 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -24.548 -2.454 -2.875 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -24.448 -2.416 -1.125 1.00 0.00 H new ATOM 35 N PHE A 4 -21.210 0.480 -4.438 1.00 0.00 N ATOM 36 CA PHE A 4 -20.978 1.449 -5.495 1.00 0.00 C ATOM 37 C PHE A 4 -21.529 2.823 -5.109 1.00 0.00 C ATOM 38 O PHE A 4 -20.991 3.849 -5.521 1.00 0.00 O ATOM 39 CB PHE A 4 -21.722 0.945 -6.734 1.00 0.00 C ATOM 40 CG PHE A 4 -20.802 0.512 -7.879 1.00 0.00 C ATOM 41 CD1 PHE A 4 -20.367 1.428 -8.784 1.00 0.00 C ATOM 42 CD2 PHE A 4 -20.420 -0.788 -7.989 1.00 0.00 C ATOM 43 CE1 PHE A 4 -19.513 1.027 -9.846 1.00 0.00 C ATOM 44 CE2 PHE A 4 -19.567 -1.189 -9.051 1.00 0.00 C ATOM 45 CZ PHE A 4 -19.132 -0.274 -9.957 1.00 0.00 C ATOM 0 H PHE A 4 -20.371 0.184 -3.940 1.00 0.00 H new ATOM 0 HA PHE A 4 -19.908 1.553 -5.676 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -22.352 0.102 -6.449 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -22.385 1.732 -7.092 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -20.671 2.461 -8.696 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -20.765 -1.515 -7.269 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -19.166 1.755 -10.565 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -19.264 -2.222 -9.139 1.00 0.00 H new ATOM 0 HZ PHE A 4 -18.484 -0.580 -10.765 1.00 0.00 H new ATOM 54 N ARG A 5 -22.592 2.798 -4.320 1.00 0.00 N ATOM 55 CA ARG A 5 -23.222 4.029 -3.873 1.00 0.00 C ATOM 56 C ARG A 5 -22.494 4.581 -2.645 1.00 0.00 C ATOM 57 O ARG A 5 -22.605 5.767 -2.333 1.00 0.00 O ATOM 58 CB ARG A 5 -24.694 3.801 -3.524 1.00 0.00 C ATOM 59 CG ARG A 5 -25.611 4.480 -4.544 1.00 0.00 C ATOM 60 CD ARG A 5 -25.755 5.974 -4.242 1.00 0.00 C ATOM 61 NE ARG A 5 -27.186 6.328 -4.113 1.00 0.00 N ATOM 62 CZ ARG A 5 -27.999 6.561 -5.151 1.00 0.00 C ATOM 63 NH1 ARG A 5 -27.526 6.481 -6.403 1.00 0.00 N ATOM 64 NH2 ARG A 5 -29.283 6.876 -4.939 1.00 0.00 N ATOM 0 H ARG A 5 -23.034 1.944 -3.978 1.00 0.00 H new ATOM 0 HA ARG A 5 -23.162 4.748 -4.690 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -24.904 2.732 -3.497 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -24.900 4.192 -2.528 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -25.208 4.345 -5.548 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -26.592 4.006 -4.529 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -25.226 6.220 -3.321 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -25.297 6.560 -5.039 1.00 0.00 H new ATOM 0 HE ARG A 5 -27.578 6.399 -3.174 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -26.547 6.243 -6.564 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -28.145 6.658 -7.194 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -29.642 6.939 -3.986 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -29.902 7.053 -5.730 1.00 0.00 H new ATOM 75 N HIS A 6 -21.763 3.697 -1.983 1.00 0.00 N ATOM 76 CA HIS A 6 -21.017 4.082 -0.796 1.00 0.00 C ATOM 77 C HIS A 6 -19.544 4.279 -1.157 1.00 0.00 C ATOM 78 O HIS A 6 -18.962 5.321 -0.858 1.00 0.00 O ATOM 79 CB HIS A 6 -21.220 3.061 0.327 1.00 0.00 C ATOM 80 CG HIS A 6 -21.397 3.680 1.694 1.00 0.00 C ATOM 81 ND1 HIS A 6 -22.189 4.795 1.916 1.00 0.00 N ATOM 82 CD2 HIS A 6 -20.880 3.328 2.905 1.00 0.00 C ATOM 83 CE1 HIS A 6 -22.140 5.091 3.206 1.00 0.00 C ATOM 84 NE2 HIS A 6 -21.328 4.182 3.817 1.00 0.00 N ATOM 0 H HIS A 6 -21.671 2.716 -2.245 1.00 0.00 H new ATOM 0 HA HIS A 6 -21.393 5.033 -0.418 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -22.096 2.453 0.098 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -20.363 2.388 0.352 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -20.218 2.495 3.091 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -22.653 5.909 3.689 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -21.102 4.162 4.811 1.00 0.00 H new ATOM 92 N ASP A 7 -18.983 3.264 -1.798 1.00 0.00 N ATOM 93 CA ASP A 7 -17.589 3.313 -2.204 1.00 0.00 C ATOM 94 C ASP A 7 -17.239 4.739 -2.637 1.00 0.00 C ATOM 95 O ASP A 7 -16.092 5.164 -2.511 1.00 0.00 O ATOM 96 CB ASP A 7 -17.328 2.383 -3.390 1.00 0.00 C ATOM 97 CG ASP A 7 -18.232 1.151 -3.458 1.00 0.00 C ATOM 98 OD1 ASP A 7 -18.867 0.856 -2.422 1.00 0.00 O ATOM 99 OD2 ASP A 7 -18.270 0.533 -4.543 1.00 0.00 O ATOM 0 H ASP A 7 -19.469 2.402 -2.046 1.00 0.00 H new ATOM 0 HA ASP A 7 -16.980 2.998 -1.357 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -17.446 2.953 -4.312 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -16.290 2.052 -3.351 1.00 0.00 H new ATOM 103 N SER A 8 -18.248 5.437 -3.136 1.00 0.00 N ATOM 104 CA SER A 8 -18.061 6.806 -3.586 1.00 0.00 C ATOM 105 C SER A 8 -17.544 7.670 -2.434 1.00 0.00 C ATOM 106 O SER A 8 -17.824 7.391 -1.270 1.00 0.00 O ATOM 107 CB SER A 8 -19.363 7.384 -4.142 1.00 0.00 C ATOM 108 OG SER A 8 -20.459 6.489 -3.980 1.00 0.00 O ATOM 0 H SER A 8 -19.198 5.080 -3.239 1.00 0.00 H new ATOM 0 HA SER A 8 -17.324 6.805 -4.389 1.00 0.00 H new ATOM 0 HB2 SER A 8 -19.586 8.324 -3.638 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.235 7.612 -5.200 1.00 0.00 H new ATOM 0 HG SER A 8 -20.939 6.706 -3.153 1.00 0.00 H new ATOM 113 N GLY A 9 -16.798 8.702 -2.800 1.00 0.00 N ATOM 114 CA GLY A 9 -16.240 9.609 -1.811 1.00 0.00 C ATOM 115 C GLY A 9 -14.784 9.254 -1.502 1.00 0.00 C ATOM 116 O GLY A 9 -13.982 10.131 -1.184 1.00 0.00 O ATOM 0 H GLY A 9 -16.567 8.930 -3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.298 10.634 -2.178 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.831 9.564 -0.896 1.00 0.00 H new ATOM 120 N TYR A 10 -14.487 7.967 -1.606 1.00 0.00 N ATOM 121 CA TYR A 10 -13.142 7.486 -1.342 1.00 0.00 C ATOM 122 C TYR A 10 -12.678 6.526 -2.439 1.00 0.00 C ATOM 123 O TYR A 10 -11.526 6.576 -2.867 1.00 0.00 O ATOM 124 CB TYR A 10 -13.218 6.728 -0.016 1.00 0.00 C ATOM 125 CG TYR A 10 -14.645 6.461 0.468 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.404 5.474 -0.126 1.00 0.00 C ATOM 127 CD2 TYR A 10 -15.175 7.210 1.500 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.748 5.224 0.329 1.00 0.00 C ATOM 129 CE2 TYR A 10 -16.518 6.962 1.955 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.238 5.981 1.346 1.00 0.00 C ATOM 131 OH TYR A 10 -18.506 5.744 1.777 1.00 0.00 O ATOM 0 H TYR A 10 -15.155 7.243 -1.870 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.437 8.317 -1.309 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.698 5.776 -0.123 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -12.687 7.297 0.747 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.990 4.888 -0.933 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.581 7.983 1.966 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -17.352 4.453 -0.127 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -16.944 7.541 2.761 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.076 5.522 1.011 1.00 0.00 H new ATOM 140 N GLU A 11 -13.599 5.673 -2.863 1.00 0.00 N ATOM 141 CA GLU A 11 -13.298 4.702 -3.901 1.00 0.00 C ATOM 142 C GLU A 11 -12.555 5.375 -5.058 1.00 0.00 C ATOM 143 O GLU A 11 -11.335 5.262 -5.164 1.00 0.00 O ATOM 144 CB GLU A 11 -14.573 4.016 -4.395 1.00 0.00 C ATOM 145 CG GLU A 11 -14.247 2.915 -5.406 1.00 0.00 C ATOM 146 CD GLU A 11 -15.413 2.692 -6.371 1.00 0.00 C ATOM 147 OE1 GLU A 11 -16.351 3.517 -6.326 1.00 0.00 O ATOM 148 OE2 GLU A 11 -15.339 1.704 -7.133 1.00 0.00 O ATOM 0 H GLU A 11 -14.554 5.634 -2.507 1.00 0.00 H new ATOM 0 HA GLU A 11 -12.651 3.934 -3.477 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -15.112 3.590 -3.549 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -15.232 4.753 -4.854 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -13.353 3.185 -5.967 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -14.024 1.987 -4.879 1.00 0.00 H new ATOM 153 N VAL A 12 -13.322 6.059 -5.893 1.00 0.00 N ATOM 154 CA VAL A 12 -12.751 6.750 -7.036 1.00 0.00 C ATOM 155 C VAL A 12 -11.497 7.508 -6.596 1.00 0.00 C ATOM 156 O VAL A 12 -10.564 7.680 -7.379 1.00 0.00 O ATOM 157 CB VAL A 12 -13.803 7.657 -7.678 1.00 0.00 C ATOM 158 CG1 VAL A 12 -13.826 9.032 -7.007 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.570 7.787 -9.185 1.00 0.00 C ATOM 0 H VAL A 12 -14.334 6.150 -5.801 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.446 6.035 -7.800 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.779 7.195 -7.528 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.582 9.656 -7.483 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.063 8.917 -5.949 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -12.849 9.504 -7.110 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.332 8.437 -9.616 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.584 8.215 -9.365 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.629 6.802 -9.649 1.00 0.00 H new ATOM 169 N HIS A 13 -11.516 7.940 -5.344 1.00 0.00 N ATOM 170 CA HIS A 13 -10.391 8.675 -4.790 1.00 0.00 C ATOM 171 C HIS A 13 -9.201 7.733 -4.610 1.00 0.00 C ATOM 172 O HIS A 13 -8.209 7.834 -5.331 1.00 0.00 O ATOM 173 CB HIS A 13 -10.791 9.381 -3.493 1.00 0.00 C ATOM 174 CG HIS A 13 -11.141 10.839 -3.670 1.00 0.00 C ATOM 175 ND1 HIS A 13 -11.345 11.698 -2.602 1.00 0.00 N ATOM 176 CD2 HIS A 13 -11.322 11.582 -4.799 1.00 0.00 C ATOM 177 CE1 HIS A 13 -11.634 12.898 -3.079 1.00 0.00 C ATOM 178 NE2 HIS A 13 -11.621 12.825 -4.441 1.00 0.00 N ATOM 0 H HIS A 13 -12.292 7.796 -4.698 1.00 0.00 H new ATOM 0 HA HIS A 13 -10.086 9.459 -5.483 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -11.646 8.863 -3.058 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -9.972 9.299 -2.779 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.237 11.220 -5.813 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.843 13.780 -2.493 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.810 13.598 -5.079 1.00 0.00 H new ATOM 186 N HIS A 14 -9.336 6.836 -3.643 1.00 0.00 N ATOM 187 CA HIS A 14 -8.284 5.876 -3.359 1.00 0.00 C ATOM 188 C HIS A 14 -7.658 5.398 -4.671 1.00 0.00 C ATOM 189 O HIS A 14 -6.483 5.038 -4.707 1.00 0.00 O ATOM 190 CB HIS A 14 -8.815 4.725 -2.502 1.00 0.00 C ATOM 191 CG HIS A 14 -7.837 4.231 -1.463 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.206 3.395 -0.424 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.500 4.462 -1.316 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.133 3.143 0.310 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.078 3.805 -0.243 1.00 0.00 N ATOM 0 H HIS A 14 -10.159 6.755 -3.046 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.498 6.355 -2.774 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.728 5.049 -2.002 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.086 3.895 -3.154 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -5.890 5.075 -1.963 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.100 2.521 1.193 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.121 3.797 0.110 1.00 0.00 H new ATOM 203 N GLN A 15 -8.472 5.409 -5.717 1.00 0.00 N ATOM 204 CA GLN A 15 -8.013 4.981 -7.027 1.00 0.00 C ATOM 205 C GLN A 15 -7.474 6.176 -7.817 1.00 0.00 C ATOM 206 O GLN A 15 -6.891 6.006 -8.887 1.00 0.00 O ATOM 207 CB GLN A 15 -9.130 4.275 -7.796 1.00 0.00 C ATOM 208 CG GLN A 15 -9.059 4.598 -9.290 1.00 0.00 C ATOM 209 CD GLN A 15 -8.010 3.733 -9.990 1.00 0.00 C ATOM 210 OE1 GLN A 15 -7.816 2.571 -9.675 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.344 4.363 -10.954 1.00 0.00 N ATOM 0 H GLN A 15 -9.447 5.708 -5.683 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.203 4.265 -6.890 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.052 3.198 -7.650 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -10.098 4.581 -7.400 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.035 4.434 -9.748 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.816 5.652 -9.426 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.556 5.338 -11.167 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.621 3.871 -11.480 1.00 0.00 H new ATOM 218 N LYS A 16 -7.689 7.358 -7.261 1.00 0.00 N ATOM 219 CA LYS A 16 -7.233 8.581 -7.898 1.00 0.00 C ATOM 220 C LYS A 16 -5.893 8.999 -7.291 1.00 0.00 C ATOM 221 O LYS A 16 -5.034 9.541 -7.986 1.00 0.00 O ATOM 222 CB LYS A 16 -8.311 9.664 -7.815 1.00 0.00 C ATOM 223 CG LYS A 16 -7.712 11.002 -7.380 1.00 0.00 C ATOM 224 CD LYS A 16 -8.187 11.385 -5.976 1.00 0.00 C ATOM 225 CE LYS A 16 -7.432 10.595 -4.906 1.00 0.00 C ATOM 226 NZ LYS A 16 -7.834 11.040 -3.553 1.00 0.00 N ATOM 0 H LYS A 16 -8.174 7.495 -6.374 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.063 8.415 -8.962 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.794 9.776 -8.786 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.083 9.360 -7.108 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.624 10.940 -7.395 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.997 11.780 -8.089 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.038 12.453 -5.817 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.257 11.195 -5.886 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.635 9.530 -5.020 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.358 10.730 -5.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.014 10.209 -2.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.072 11.610 -3.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.699 11.613 -3.619 1.00 0.00 H new ATOM 236 N LEU A 17 -5.755 8.733 -6.001 1.00 0.00 N ATOM 237 CA LEU A 17 -4.534 9.075 -5.292 1.00 0.00 C ATOM 238 C LEU A 17 -3.489 7.985 -5.531 1.00 0.00 C ATOM 239 O LEU A 17 -2.292 8.221 -5.368 1.00 0.00 O ATOM 240 CB LEU A 17 -4.827 9.333 -3.812 1.00 0.00 C ATOM 241 CG LEU A 17 -4.388 10.693 -3.268 1.00 0.00 C ATOM 242 CD1 LEU A 17 -4.911 10.910 -1.846 1.00 0.00 C ATOM 243 CD2 LEU A 17 -2.869 10.852 -3.350 1.00 0.00 C ATOM 0 H LEU A 17 -6.469 8.284 -5.428 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.118 10.006 -5.677 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.900 9.229 -3.651 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.340 8.555 -3.225 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.827 11.469 -3.895 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.584 11.885 -1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.000 10.870 -1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.521 10.130 -1.192 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.584 11.828 -2.957 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.389 10.069 -2.762 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.550 10.772 -4.389 1.00 0.00 H new ATOM 254 N VAL A 18 -3.978 6.814 -5.912 1.00 0.00 N ATOM 255 CA VAL A 18 -3.099 5.687 -6.174 1.00 0.00 C ATOM 256 C VAL A 18 -1.903 6.159 -7.003 1.00 0.00 C ATOM 257 O VAL A 18 -0.758 5.838 -6.686 1.00 0.00 O ATOM 258 CB VAL A 18 -3.884 4.558 -6.848 1.00 0.00 C ATOM 259 CG1 VAL A 18 -4.086 3.383 -5.888 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.225 5.066 -7.382 1.00 0.00 C ATOM 0 H VAL A 18 -4.971 6.621 -6.045 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.708 5.283 -5.240 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.299 4.202 -7.696 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.646 2.595 -6.391 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.116 2.997 -5.577 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.640 3.720 -5.012 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.763 4.245 -7.856 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.819 5.461 -6.558 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.050 5.855 -8.113 1.00 0.00 H new ATOM 270 N PHE A 19 -2.209 6.914 -8.049 1.00 0.00 N ATOM 271 CA PHE A 19 -1.173 7.433 -8.925 1.00 0.00 C ATOM 272 C PHE A 19 -0.109 8.191 -8.128 1.00 0.00 C ATOM 273 O PHE A 19 1.056 8.229 -8.519 1.00 0.00 O ATOM 274 CB PHE A 19 -1.852 8.401 -9.896 1.00 0.00 C ATOM 275 CG PHE A 19 -3.309 8.051 -10.206 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.692 6.749 -10.294 1.00 0.00 C ATOM 277 CD2 PHE A 19 -4.221 9.041 -10.393 1.00 0.00 C ATOM 278 CE1 PHE A 19 -5.044 6.424 -10.582 1.00 0.00 C ATOM 279 CE2 PHE A 19 -5.574 8.717 -10.682 1.00 0.00 C ATOM 280 CZ PHE A 19 -5.955 7.415 -10.770 1.00 0.00 C ATOM 0 H PHE A 19 -3.159 7.178 -8.309 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.681 6.612 -9.446 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.812 9.407 -9.478 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.287 8.420 -10.828 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.968 5.962 -10.145 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.917 10.075 -10.322 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.348 5.390 -10.652 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.299 9.504 -10.832 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.983 7.168 -10.990 1.00 0.00 H new ATOM 289 N PHE A 20 -0.549 8.775 -7.024 1.00 0.00 N ATOM 290 CA PHE A 20 0.350 9.530 -6.168 1.00 0.00 C ATOM 291 C PHE A 20 0.970 8.632 -5.095 1.00 0.00 C ATOM 292 O PHE A 20 2.161 8.737 -4.804 1.00 0.00 O ATOM 293 CB PHE A 20 -0.487 10.614 -5.484 1.00 0.00 C ATOM 294 CG PHE A 20 0.149 12.006 -5.521 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.238 12.275 -4.751 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.375 12.974 -6.319 1.00 0.00 C ATOM 297 CE1 PHE A 20 1.828 13.566 -4.784 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.215 14.264 -6.352 1.00 0.00 C ATOM 299 CZ PHE A 20 1.304 14.533 -5.583 1.00 0.00 C ATOM 0 H PHE A 20 -1.516 8.741 -6.702 1.00 0.00 H new ATOM 0 HA PHE A 20 1.159 9.954 -6.763 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.465 10.660 -5.963 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.653 10.329 -4.445 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.653 11.507 -4.115 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.241 12.761 -6.928 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.693 13.780 -4.174 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.201 15.032 -6.988 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.753 15.515 -5.607 1.00 0.00 H new ATOM 308 N ALA A 21 0.135 7.768 -4.537 1.00 0.00 N ATOM 309 CA ALA A 21 0.586 6.852 -3.504 1.00 0.00 C ATOM 310 C ALA A 21 1.418 5.739 -4.143 1.00 0.00 C ATOM 311 O ALA A 21 2.621 5.643 -3.904 1.00 0.00 O ATOM 312 CB ALA A 21 -0.623 6.310 -2.737 1.00 0.00 C ATOM 0 H ALA A 21 -0.852 7.683 -4.781 1.00 0.00 H new ATOM 0 HA ALA A 21 1.223 7.368 -2.785 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.284 5.623 -1.962 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.163 7.138 -2.277 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.284 5.783 -3.425 1.00 0.00 H new ATOM 318 N GLU A 22 0.743 4.926 -4.944 1.00 0.00 N ATOM 319 CA GLU A 22 1.405 3.823 -5.619 1.00 0.00 C ATOM 320 C GLU A 22 2.811 4.237 -6.061 1.00 0.00 C ATOM 321 O GLU A 22 3.741 3.433 -6.021 1.00 0.00 O ATOM 322 CB GLU A 22 0.578 3.333 -6.810 1.00 0.00 C ATOM 323 CG GLU A 22 0.515 1.806 -6.843 1.00 0.00 C ATOM 324 CD GLU A 22 1.838 1.192 -6.375 1.00 0.00 C ATOM 325 OE1 GLU A 22 2.827 1.338 -7.125 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.827 0.590 -5.280 1.00 0.00 O ATOM 0 H GLU A 22 -0.254 5.010 -5.140 1.00 0.00 H new ATOM 0 HA GLU A 22 1.496 2.995 -4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.431 3.741 -6.749 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.015 3.702 -7.737 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.297 1.458 -6.205 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.292 1.469 -7.855 1.00 0.00 H new ATOM 331 N ASP A 23 2.920 5.492 -6.473 1.00 0.00 N ATOM 332 CA ASP A 23 4.196 6.023 -6.922 1.00 0.00 C ATOM 333 C ASP A 23 5.132 6.174 -5.722 1.00 0.00 C ATOM 334 O ASP A 23 6.265 5.697 -5.748 1.00 0.00 O ATOM 335 CB ASP A 23 4.024 7.401 -7.564 1.00 0.00 C ATOM 336 CG ASP A 23 4.923 7.668 -8.774 1.00 0.00 C ATOM 337 OD1 ASP A 23 5.026 6.751 -9.617 1.00 0.00 O ATOM 338 OD2 ASP A 23 5.487 8.782 -8.826 1.00 0.00 O ATOM 0 H ASP A 23 2.146 6.156 -6.505 1.00 0.00 H new ATOM 0 HA ASP A 23 4.609 5.332 -7.657 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.984 7.515 -7.871 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.219 8.163 -6.810 1.00 0.00 H new ATOM 342 N VAL A 24 4.623 6.840 -4.694 1.00 0.00 N ATOM 343 CA VAL A 24 5.399 7.061 -3.487 1.00 0.00 C ATOM 344 C VAL A 24 5.417 5.776 -2.655 1.00 0.00 C ATOM 345 O VAL A 24 4.382 5.136 -2.475 1.00 0.00 O ATOM 346 CB VAL A 24 4.842 8.261 -2.719 1.00 0.00 C ATOM 347 CG1 VAL A 24 3.625 7.862 -1.883 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.921 8.901 -1.843 1.00 0.00 C ATOM 0 H VAL A 24 3.682 7.233 -4.674 1.00 0.00 H new ATOM 0 HA VAL A 24 6.432 7.302 -3.737 1.00 0.00 H new ATOM 0 HB VAL A 24 4.518 9.003 -3.449 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.250 8.734 -1.348 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.845 7.475 -2.538 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.912 7.092 -1.167 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.498 9.752 -1.308 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.289 8.168 -1.125 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.745 9.240 -2.470 1.00 0.00 H new ATOM 358 N GLY A 25 6.603 5.438 -2.172 1.00 0.00 N ATOM 359 CA GLY A 25 6.769 4.242 -1.364 1.00 0.00 C ATOM 360 C GLY A 25 7.061 3.024 -2.242 1.00 0.00 C ATOM 361 O GLY A 25 7.892 2.187 -1.894 1.00 0.00 O ATOM 0 H GLY A 25 7.459 5.972 -2.325 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.584 4.388 -0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.866 4.065 -0.779 1.00 0.00 H new ATOM 365 N SER A 26 6.362 2.962 -3.367 1.00 0.00 N ATOM 366 CA SER A 26 6.535 1.860 -4.298 1.00 0.00 C ATOM 367 C SER A 26 8.005 1.438 -4.340 1.00 0.00 C ATOM 368 O SER A 26 8.311 0.264 -4.540 1.00 0.00 O ATOM 369 CB SER A 26 6.051 2.241 -5.698 1.00 0.00 C ATOM 370 OG SER A 26 7.004 1.904 -6.702 1.00 0.00 O ATOM 0 H SER A 26 5.674 3.658 -3.654 1.00 0.00 H new ATOM 0 HA SER A 26 5.932 1.020 -3.951 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.109 1.733 -5.907 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.850 3.312 -5.733 1.00 0.00 H new ATOM 0 HG SER A 26 6.657 2.161 -7.582 1.00 0.00 H new ATOM 375 N ASN A 27 8.875 2.419 -4.148 1.00 0.00 N ATOM 376 CA ASN A 27 10.305 2.164 -4.161 1.00 0.00 C ATOM 377 C ASN A 27 10.660 1.213 -3.017 1.00 0.00 C ATOM 378 O ASN A 27 10.621 -0.005 -3.182 1.00 0.00 O ATOM 379 CB ASN A 27 11.097 3.458 -3.965 1.00 0.00 C ATOM 380 CG ASN A 27 11.579 4.015 -5.305 1.00 0.00 C ATOM 381 OD1 ASN A 27 11.040 4.970 -5.840 1.00 0.00 O ATOM 382 ND2 ASN A 27 12.622 3.367 -5.817 1.00 0.00 N ATOM 0 H ASN A 27 8.617 3.392 -3.983 1.00 0.00 H new ATOM 0 HA ASN A 27 10.561 1.728 -5.127 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.473 4.198 -3.463 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.953 3.270 -3.317 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.018 3.662 -6.709 1.00 0.00 H new ATOM 0 HD22 ASN A 27 13.026 2.575 -5.317 1.00 0.00 H new ATOM 388 N LYS A 28 11.000 1.806 -1.881 1.00 0.00 N ATOM 389 CA LYS A 28 11.361 1.026 -0.709 1.00 0.00 C ATOM 390 C LYS A 28 10.419 1.380 0.444 1.00 0.00 C ATOM 391 O LYS A 28 10.074 0.521 1.254 1.00 0.00 O ATOM 392 CB LYS A 28 12.842 1.219 -0.374 1.00 0.00 C ATOM 393 CG LYS A 28 13.715 0.253 -1.177 1.00 0.00 C ATOM 394 CD LYS A 28 14.226 -0.888 -0.295 1.00 0.00 C ATOM 395 CE LYS A 28 15.635 -1.315 -0.711 1.00 0.00 C ATOM 396 NZ LYS A 28 15.760 -2.790 -0.679 1.00 0.00 N ATOM 0 H LYS A 28 11.033 2.817 -1.748 1.00 0.00 H new ATOM 0 HA LYS A 28 11.238 -0.039 -0.907 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.137 2.246 -0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.001 1.059 0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.141 -0.155 -2.009 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.560 0.792 -1.606 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.231 -0.572 0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.548 -1.739 -0.366 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.852 -0.947 -1.714 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.370 -0.867 -0.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.722 -3.063 -0.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 15.574 -3.133 0.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.072 -3.211 -1.335 1.00 0.00 H new ATOM 406 N GLY A 29 10.030 2.645 0.480 1.00 0.00 N ATOM 407 CA GLY A 29 9.134 3.123 1.521 1.00 0.00 C ATOM 408 C GLY A 29 9.886 3.337 2.836 1.00 0.00 C ATOM 409 O GLY A 29 9.277 3.621 3.865 1.00 0.00 O ATOM 0 H GLY A 29 10.318 3.354 -0.194 1.00 0.00 H new ATOM 0 HA2 GLY A 29 8.671 4.058 1.206 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.329 2.404 1.671 1.00 0.00 H new ATOM 413 N ALA A 30 11.201 3.194 2.759 1.00 0.00 N ATOM 414 CA ALA A 30 12.043 3.367 3.930 1.00 0.00 C ATOM 415 C ALA A 30 12.261 2.011 4.602 1.00 0.00 C ATOM 416 O ALA A 30 12.663 1.946 5.762 1.00 0.00 O ATOM 417 CB ALA A 30 11.402 4.388 4.872 1.00 0.00 C ATOM 0 H ALA A 30 11.704 2.960 1.903 1.00 0.00 H new ATOM 0 HA ALA A 30 13.021 3.754 3.645 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.033 4.518 5.751 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.296 5.342 4.356 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.419 4.031 5.181 1.00 0.00 H new ATOM 423 N ILE A 31 11.986 0.959 3.843 1.00 0.00 N ATOM 424 CA ILE A 31 12.147 -0.393 4.352 1.00 0.00 C ATOM 425 C ILE A 31 13.200 -0.394 5.463 1.00 0.00 C ATOM 426 O ILE A 31 12.963 -0.927 6.546 1.00 0.00 O ATOM 427 CB ILE A 31 12.459 -1.361 3.209 1.00 0.00 C ATOM 428 CG1 ILE A 31 11.194 -1.700 2.416 1.00 0.00 C ATOM 429 CG2 ILE A 31 13.162 -2.616 3.730 1.00 0.00 C ATOM 430 CD1 ILE A 31 11.439 -1.571 0.912 1.00 0.00 C ATOM 0 H ILE A 31 11.653 1.016 2.881 1.00 0.00 H new ATOM 0 HA ILE A 31 11.216 -0.747 4.795 1.00 0.00 H new ATOM 0 HB ILE A 31 13.147 -0.868 2.522 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.875 -2.716 2.650 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.384 -1.034 2.715 1.00 0.00 H new ATOM 0 HG21 ILE A 31 13.372 -3.287 2.897 1.00 0.00 H new ATOM 0 HG22 ILE A 31 14.097 -2.335 4.215 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.518 -3.121 4.450 1.00 0.00 H new ATOM 0 HD11 ILE A 31 10.525 -1.817 0.372 1.00 0.00 H new ATOM 0 HD12 ILE A 31 11.734 -0.548 0.678 1.00 0.00 H new ATOM 0 HD13 ILE A 31 12.233 -2.255 0.613 1.00 0.00 H new ATOM 441 N ILE A 32 14.338 0.209 5.156 1.00 0.00 N ATOM 442 CA ILE A 32 15.428 0.285 6.114 1.00 0.00 C ATOM 443 C ILE A 32 15.923 1.729 6.205 1.00 0.00 C ATOM 444 O ILE A 32 15.689 2.527 5.298 1.00 0.00 O ATOM 445 CB ILE A 32 16.525 -0.720 5.759 1.00 0.00 C ATOM 446 CG1 ILE A 32 15.979 -1.834 4.864 1.00 0.00 C ATOM 447 CG2 ILE A 32 17.192 -1.273 7.020 1.00 0.00 C ATOM 448 CD1 ILE A 32 16.926 -3.035 4.844 1.00 0.00 C ATOM 0 H ILE A 32 14.530 0.650 4.257 1.00 0.00 H new ATOM 0 HA ILE A 32 15.080 0.004 7.108 1.00 0.00 H new ATOM 0 HB ILE A 32 17.295 -0.198 5.191 1.00 0.00 H new ATOM 0 HG12 ILE A 32 14.998 -2.146 5.223 1.00 0.00 H new ATOM 0 HG13 ILE A 32 15.843 -1.457 3.850 1.00 0.00 H new ATOM 0 HG21 ILE A 32 17.968 -1.985 6.739 1.00 0.00 H new ATOM 0 HG22 ILE A 32 17.638 -0.454 7.585 1.00 0.00 H new ATOM 0 HG23 ILE A 32 16.446 -1.774 7.636 1.00 0.00 H new ATOM 0 HD11 ILE A 32 16.514 -3.812 4.200 1.00 0.00 H new ATOM 0 HD12 ILE A 32 17.899 -2.725 4.462 1.00 0.00 H new ATOM 0 HD13 ILE A 32 17.041 -3.425 5.855 1.00 0.00 H new ATOM 459 N GLY A 33 16.596 2.023 7.307 1.00 0.00 N ATOM 460 CA GLY A 33 17.126 3.358 7.528 1.00 0.00 C ATOM 461 C GLY A 33 18.523 3.298 8.149 1.00 0.00 C ATOM 462 O GLY A 33 19.451 2.759 7.546 1.00 0.00 O ATOM 0 H GLY A 33 16.787 1.359 8.058 1.00 0.00 H new ATOM 0 HA2 GLY A 33 17.168 3.898 6.582 1.00 0.00 H new ATOM 0 HA3 GLY A 33 16.456 3.915 8.183 1.00 0.00 H new ATOM 466 N LEU A 34 18.630 3.857 9.344 1.00 0.00 N ATOM 467 CA LEU A 34 19.898 3.875 10.053 1.00 0.00 C ATOM 468 C LEU A 34 20.601 2.528 9.864 1.00 0.00 C ATOM 469 O LEU A 34 21.828 2.454 9.894 1.00 0.00 O ATOM 470 CB LEU A 34 19.688 4.259 11.520 1.00 0.00 C ATOM 471 CG LEU A 34 20.346 5.563 11.972 1.00 0.00 C ATOM 472 CD1 LEU A 34 19.440 6.763 11.685 1.00 0.00 C ATOM 473 CD2 LEU A 34 20.751 5.491 13.445 1.00 0.00 C ATOM 0 H LEU A 34 17.858 4.302 9.841 1.00 0.00 H new ATOM 0 HA LEU A 34 20.555 4.640 9.639 1.00 0.00 H new ATOM 0 HB2 LEU A 34 18.616 4.332 11.706 1.00 0.00 H new ATOM 0 HB3 LEU A 34 20.065 3.449 12.145 1.00 0.00 H new ATOM 0 HG LEU A 34 21.259 5.703 11.393 1.00 0.00 H new ATOM 0 HD11 LEU A 34 19.932 7.678 12.016 1.00 0.00 H new ATOM 0 HD12 LEU A 34 19.244 6.823 10.614 1.00 0.00 H new ATOM 0 HD13 LEU A 34 18.498 6.644 12.220 1.00 0.00 H new ATOM 0 HD21 LEU A 34 21.217 6.431 13.741 1.00 0.00 H new ATOM 0 HD22 LEU A 34 19.867 5.316 14.057 1.00 0.00 H new ATOM 0 HD23 LEU A 34 21.459 4.675 13.588 1.00 0.00 H new ATOM 484 N MET A 35 19.792 1.497 9.675 1.00 0.00 N ATOM 485 CA MET A 35 20.320 0.157 9.482 1.00 0.00 C ATOM 486 C MET A 35 20.835 -0.029 8.053 1.00 0.00 C ATOM 487 O MET A 35 21.983 -0.427 7.851 1.00 0.00 O ATOM 488 CB MET A 35 19.222 -0.872 9.764 1.00 0.00 C ATOM 489 CG MET A 35 19.409 -1.508 11.143 1.00 0.00 C ATOM 490 SD MET A 35 17.890 -2.287 11.666 1.00 0.00 S ATOM 491 CE MET A 35 16.961 -0.849 12.169 1.00 0.00 C ATOM 0 H MET A 35 18.774 1.562 9.651 1.00 0.00 H new ATOM 0 HA MET A 35 21.152 0.013 10.172 1.00 0.00 H new ATOM 0 HB2 MET A 35 18.245 -0.391 9.711 1.00 0.00 H new ATOM 0 HB3 MET A 35 19.238 -1.646 8.997 1.00 0.00 H new ATOM 0 HG2 MET A 35 20.212 -2.245 11.107 1.00 0.00 H new ATOM 0 HG3 MET A 35 19.706 -0.748 11.866 1.00 0.00 H new ATOM 0 HE1 MET A 35 16.761 -0.901 13.239 1.00 0.00 H new ATOM 0 HE2 MET A 35 17.537 0.051 11.951 1.00 0.00 H new ATOM 0 HE3 MET A 35 16.017 -0.817 11.624 1.00 0.00 H new ATOM 499 N VAL A 36 19.966 0.269 7.100 1.00 0.00 N ATOM 500 CA VAL A 36 20.319 0.141 5.698 1.00 0.00 C ATOM 501 C VAL A 36 20.558 -1.335 5.368 1.00 0.00 C ATOM 502 O VAL A 36 20.573 -1.720 4.199 1.00 0.00 O ATOM 503 CB VAL A 36 21.526 1.026 5.379 1.00 0.00 C ATOM 504 CG1 VAL A 36 22.465 0.338 4.386 1.00 0.00 C ATOM 505 CG2 VAL A 36 21.081 2.392 4.855 1.00 0.00 C ATOM 0 H VAL A 36 19.016 0.599 7.272 1.00 0.00 H new ATOM 0 HA VAL A 36 19.501 0.488 5.066 1.00 0.00 H new ATOM 0 HB VAL A 36 22.077 1.185 6.306 1.00 0.00 H new ATOM 0 HG11 VAL A 36 23.314 0.989 4.177 1.00 0.00 H new ATOM 0 HG12 VAL A 36 22.823 -0.599 4.813 1.00 0.00 H new ATOM 0 HG13 VAL A 36 21.928 0.133 3.460 1.00 0.00 H new ATOM 0 HG21 VAL A 36 21.958 3.001 4.636 1.00 0.00 H new ATOM 0 HG22 VAL A 36 20.495 2.260 3.946 1.00 0.00 H new ATOM 0 HG23 VAL A 36 20.472 2.890 5.609 1.00 0.00 H new ATOM 515 N GLY A 37 20.737 -2.121 6.419 1.00 0.00 N ATOM 516 CA GLY A 37 20.972 -3.545 6.258 1.00 0.00 C ATOM 517 C GLY A 37 21.581 -4.148 7.525 1.00 0.00 C ATOM 518 O GLY A 37 21.115 -5.177 8.013 1.00 0.00 O ATOM 0 H GLY A 37 20.724 -1.798 7.386 1.00 0.00 H new ATOM 0 HA2 GLY A 37 20.033 -4.048 6.027 1.00 0.00 H new ATOM 0 HA3 GLY A 37 21.640 -3.714 5.414 1.00 0.00 H new ATOM 522 N GLY A 38 22.613 -3.482 8.023 1.00 0.00 N ATOM 523 CA GLY A 38 23.290 -3.940 9.224 1.00 0.00 C ATOM 524 C GLY A 38 23.781 -2.756 10.062 1.00 0.00 C ATOM 525 O GLY A 38 24.513 -2.939 11.033 1.00 0.00 O ATOM 0 H GLY A 38 22.996 -2.629 7.616 1.00 0.00 H new ATOM 0 HA2 GLY A 38 22.611 -4.553 9.817 1.00 0.00 H new ATOM 0 HA3 GLY A 38 24.135 -4.572 8.951 1.00 0.00 H new ATOM 529 N VAL A 39 23.360 -1.569 9.652 1.00 0.00 N ATOM 530 CA VAL A 39 23.747 -0.356 10.351 1.00 0.00 C ATOM 531 C VAL A 39 25.172 0.030 9.945 1.00 0.00 C ATOM 532 O VAL A 39 25.544 1.201 10.009 1.00 0.00 O ATOM 533 CB VAL A 39 23.590 -0.549 11.861 1.00 0.00 C ATOM 534 CG1 VAL A 39 24.904 -0.259 12.591 1.00 0.00 C ATOM 535 CG2 VAL A 39 22.455 0.319 12.409 1.00 0.00 C ATOM 0 H VAL A 39 22.755 -1.421 8.844 1.00 0.00 H new ATOM 0 HA VAL A 39 23.093 0.470 10.071 1.00 0.00 H new ATOM 0 HB VAL A 39 23.331 -1.592 12.040 1.00 0.00 H new ATOM 0 HG11 VAL A 39 24.765 -0.404 13.662 1.00 0.00 H new ATOM 0 HG12 VAL A 39 25.678 -0.937 12.231 1.00 0.00 H new ATOM 0 HG13 VAL A 39 25.207 0.771 12.400 1.00 0.00 H new ATOM 0 HG21 VAL A 39 22.364 0.163 13.484 1.00 0.00 H new ATOM 0 HG22 VAL A 39 22.672 1.369 12.211 1.00 0.00 H new ATOM 0 HG23 VAL A 39 21.519 0.044 11.922 1.00 0.00 H new ATOM 545 N VAL A 40 25.928 -0.977 9.533 1.00 0.00 N ATOM 546 CA VAL A 40 27.303 -0.758 9.114 1.00 0.00 C ATOM 547 C VAL A 40 27.419 0.621 8.462 1.00 0.00 C ATOM 548 O VAL A 40 27.755 1.600 9.126 1.00 0.00 O ATOM 549 CB VAL A 40 27.758 -1.895 8.198 1.00 0.00 C ATOM 550 CG1 VAL A 40 29.091 -1.557 7.526 1.00 0.00 C ATOM 551 CG2 VAL A 40 27.850 -3.215 8.964 1.00 0.00 C ATOM 0 H VAL A 40 25.615 -1.946 9.480 1.00 0.00 H new ATOM 0 HA VAL A 40 27.972 -0.767 9.975 1.00 0.00 H new ATOM 0 HB VAL A 40 27.008 -2.014 7.416 1.00 0.00 H new ATOM 0 HG11 VAL A 40 29.392 -2.382 6.880 1.00 0.00 H new ATOM 0 HG12 VAL A 40 28.979 -0.651 6.930 1.00 0.00 H new ATOM 0 HG13 VAL A 40 29.853 -1.397 8.289 1.00 0.00 H new ATOM 0 HG21 VAL A 40 28.176 -4.006 8.288 1.00 0.00 H new ATOM 0 HG22 VAL A 40 28.568 -3.114 9.778 1.00 0.00 H new ATOM 0 HG23 VAL A 40 26.872 -3.467 9.373 1.00 0.00 H new ATOM 561 N ILE A 41 27.134 0.654 7.168 1.00 0.00 N ATOM 562 CA ILE A 41 27.202 1.896 6.418 1.00 0.00 C ATOM 563 C ILE A 41 26.313 2.943 7.091 1.00 0.00 C ATOM 564 O ILE A 41 25.511 2.613 7.965 1.00 0.00 O ATOM 565 CB ILE A 41 26.860 1.653 4.947 1.00 0.00 C ATOM 566 CG1 ILE A 41 27.765 0.578 4.343 1.00 0.00 C ATOM 567 CG2 ILE A 41 26.908 2.958 4.150 1.00 0.00 C ATOM 568 CD1 ILE A 41 26.970 -0.686 4.010 1.00 0.00 C ATOM 0 H ILE A 41 26.855 -0.160 6.620 1.00 0.00 H new ATOM 0 HA ILE A 41 28.219 2.289 6.424 1.00 0.00 H new ATOM 0 HB ILE A 41 25.837 1.280 4.892 1.00 0.00 H new ATOM 0 HG12 ILE A 41 28.239 0.962 3.440 1.00 0.00 H new ATOM 0 HG13 ILE A 41 28.564 0.335 5.043 1.00 0.00 H new ATOM 0 HG21 ILE A 41 26.661 2.757 3.108 1.00 0.00 H new ATOM 0 HG22 ILE A 41 26.188 3.664 4.564 1.00 0.00 H new ATOM 0 HG23 ILE A 41 27.909 3.384 4.210 1.00 0.00 H new ATOM 0 HD11 ILE A 41 27.638 -1.434 3.582 1.00 0.00 H new ATOM 0 HD12 ILE A 41 26.518 -1.081 4.919 1.00 0.00 H new ATOM 0 HD13 ILE A 41 26.187 -0.445 3.291 1.00 0.00 H new ATOM 579 N ALA A 42 26.486 4.185 6.662 1.00 0.00 N ATOM 580 CA ALA A 42 25.710 5.282 7.213 1.00 0.00 C ATOM 581 C ALA A 42 25.775 5.230 8.740 1.00 0.00 C ATOM 582 O ALA A 42 24.979 4.539 9.376 1.00 0.00 O ATOM 583 CB ALA A 42 24.275 5.207 6.686 1.00 0.00 C ATOM 0 H ALA A 42 27.153 4.455 5.939 1.00 0.00 H new ATOM 0 HA ALA A 42 26.123 6.241 6.899 1.00 0.00 H new ATOM 0 HB1 ALA A 42 23.692 6.030 7.099 1.00 0.00 H new ATOM 0 HB2 ALA A 42 24.283 5.278 5.598 1.00 0.00 H new ATOM 0 HB3 ALA A 42 23.827 4.259 6.985 1.00 0.00 H new TER 589 ALA A 42