USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 182 hydrogens (13 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 NoAdj-H: A 33 SEP H2 : A 33 SEP N : A 32 ASP C :(H bumps) USER MOD NoAdj-H: A 33 SEP H : A 33 SEP N : A 32 ASP C :(H bumps) USER MOD NoAdj-H: A 37 SEP H2 : A 37 SEP N : A 36 HIS C :(H bumps) USER MOD NoAdj-H: A 37 SEP H : A 37 SEP N : A 36 HIS C :(H bumps) USER MOD Set 1.1: A 23 SER OG : rot -55:sc= 1.28 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.621 K(o=0.66,f=1.2) USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= -0.017 (180deg=-0.152) USER MOD Single : A 26 GLN : amide:sc= -1.27 K(o=-1.3,f=-0.0013) USER MOD Single : A 27 GLN : amide:sc= -0.0737 X(o=-0.074,f=0) USER MOD Single : A 28 GLN : amide:sc= -0.673 K(o=-0.67,f=-1.3) USER MOD Single : A 29 SER OG : rot 107:sc= 1.24 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.416 USER MOD Single : A 42 THR OG1 : rot 3:sc= 0.64 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 18 -16.174 3.669 -1.688 1.00 0.00 C HETATM 2 O ACE A 18 -16.706 2.559 -1.741 1.00 0.00 O HETATM 3 CH3 ACE A 18 -16.654 4.707 -0.707 1.00 0.00 C HETATM 0 H1 ACE A 18 -15.838 4.980 -0.038 1.00 0.00 H new HETATM 0 H2 ACE A 18 -16.991 5.591 -1.248 1.00 0.00 H new HETATM 0 H3 ACE A 18 -17.481 4.302 -0.124 1.00 0.00 H new ATOM 7 N LYS A 19 -15.160 4.025 -2.472 1.00 0.00 N ATOM 8 CA LYS A 19 -14.603 3.116 -3.468 1.00 0.00 C ATOM 9 C LYS A 19 -13.111 3.365 -3.654 1.00 0.00 C ATOM 10 O LYS A 19 -12.301 2.443 -3.563 1.00 0.00 O ATOM 11 CB LYS A 19 -15.327 3.280 -4.807 1.00 0.00 C ATOM 12 CG LYS A 19 -16.754 2.757 -4.800 1.00 0.00 C ATOM 13 CD LYS A 19 -17.415 2.928 -6.158 1.00 0.00 C ATOM 14 CE LYS A 19 -18.806 2.315 -6.180 1.00 0.00 C ATOM 15 NZ LYS A 19 -19.700 2.926 -5.159 1.00 0.00 N ATOM 0 H LYS A 19 -14.707 4.938 -2.436 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.745 2.096 -3.110 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.338 4.336 -5.077 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.763 2.759 -5.581 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.755 1.703 -4.523 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.333 3.286 -4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.479 3.988 -6.402 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.798 2.461 -6.926 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -19.244 2.445 -7.170 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.732 1.242 -6.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -20.679 2.619 -5.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.400 2.624 -4.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.646 3.962 -5.226 1.00 0.00 H new ATOM 29 N ALA A 20 -12.755 4.619 -3.913 1.00 0.00 N ATOM 30 CA ALA A 20 -11.362 4.991 -4.116 1.00 0.00 C ATOM 31 C ALA A 20 -10.618 5.050 -2.788 1.00 0.00 C ATOM 32 O ALA A 20 -9.405 5.261 -2.753 1.00 0.00 O ATOM 33 CB ALA A 20 -11.270 6.328 -4.836 1.00 0.00 C ATOM 0 H ALA A 20 -13.414 5.394 -3.987 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.892 4.228 -4.736 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.222 6.592 -4.980 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.762 6.254 -5.806 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.759 7.097 -4.239 1.00 0.00 H new ATOM 39 N ALA A 21 -11.353 4.863 -1.696 1.00 0.00 N ATOM 40 CA ALA A 21 -10.762 4.896 -0.364 1.00 0.00 C ATOM 41 C ALA A 21 -11.207 3.701 0.473 1.00 0.00 C ATOM 42 O ALA A 21 -11.003 3.671 1.687 1.00 0.00 O ATOM 43 CB ALA A 21 -11.122 6.196 0.338 1.00 0.00 C ATOM 0 H ALA A 21 -12.358 4.687 -1.708 1.00 0.00 H new ATOM 0 HA ALA A 21 -9.679 4.839 -0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.675 6.209 1.332 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -10.744 7.039 -0.241 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -12.206 6.274 0.427 1.00 0.00 H new ATOM 49 N VAL A 22 -11.812 2.714 -0.183 1.00 0.00 N ATOM 50 CA VAL A 22 -12.285 1.519 0.507 1.00 0.00 C ATOM 51 C VAL A 22 -11.779 0.251 -0.176 1.00 0.00 C ATOM 52 O VAL A 22 -11.696 -0.808 0.447 1.00 0.00 O ATOM 53 CB VAL A 22 -13.826 1.480 0.572 1.00 0.00 C ATOM 54 CG1 VAL A 22 -14.302 0.287 1.387 1.00 0.00 C ATOM 55 CG2 VAL A 22 -14.367 2.779 1.150 1.00 0.00 C ATOM 0 H VAL A 22 -11.985 2.719 -1.188 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.889 1.561 1.522 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.209 1.370 -0.442 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -15.391 0.280 1.419 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -13.947 -0.634 0.925 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.909 0.359 2.401 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.455 2.735 1.189 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -13.974 2.921 2.157 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.060 3.613 0.519 1.00 0.00 H new ATOM 65 N SER A 23 -11.437 0.363 -1.455 1.00 0.00 N ATOM 66 CA SER A 23 -10.939 -0.780 -2.213 1.00 0.00 C ATOM 67 C SER A 23 -9.518 -0.533 -2.708 1.00 0.00 C ATOM 68 O SER A 23 -8.876 -1.431 -3.253 1.00 0.00 O ATOM 69 CB SER A 23 -11.858 -1.070 -3.403 1.00 0.00 C ATOM 70 OG SER A 23 -11.781 -0.039 -4.371 1.00 0.00 O ATOM 0 H SER A 23 -11.495 1.231 -1.988 1.00 0.00 H new ATOM 0 HA SER A 23 -10.928 -1.643 -1.548 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.580 -2.021 -3.857 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.886 -1.171 -3.056 1.00 0.00 H new ATOM 0 HG SER A 23 -11.978 0.823 -3.948 1.00 0.00 H new ATOM 76 N HIS A 24 -9.029 0.689 -2.514 1.00 0.00 N ATOM 77 CA HIS A 24 -7.684 1.051 -2.946 1.00 0.00 C ATOM 78 C HIS A 24 -6.732 1.170 -1.759 1.00 0.00 C ATOM 79 O HIS A 24 -5.613 1.664 -1.899 1.00 0.00 O ATOM 80 CB HIS A 24 -7.713 2.366 -3.727 1.00 0.00 C ATOM 81 CG HIS A 24 -8.292 2.231 -5.101 1.00 0.00 C ATOM 82 ND1 HIS A 24 -7.539 2.247 -6.255 1.00 0.00 N ATOM 83 CD2 HIS A 24 -9.580 2.074 -5.496 1.00 0.00 C ATOM 84 CE1 HIS A 24 -8.374 2.103 -7.291 1.00 0.00 C ATOM 85 NE2 HIS A 24 -9.625 1.993 -6.887 1.00 0.00 N ATOM 0 H HIS A 24 -9.544 1.444 -2.061 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.318 0.256 -3.596 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.293 3.099 -3.167 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.698 2.755 -3.806 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.435 2.020 -4.838 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.063 2.080 -8.325 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.453 1.874 -7.471 1.00 0.00 H new ATOM 93 N TRP A 25 -7.177 0.711 -0.592 1.00 0.00 N ATOM 94 CA TRP A 25 -6.355 0.767 0.613 1.00 0.00 C ATOM 95 C TRP A 25 -5.664 -0.570 0.866 1.00 0.00 C ATOM 96 O TRP A 25 -4.843 -0.696 1.774 1.00 0.00 O ATOM 97 CB TRP A 25 -7.204 1.162 1.828 1.00 0.00 C ATOM 98 CG TRP A 25 -8.306 0.194 2.163 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.666 -0.932 1.477 1.00 0.00 C ATOM 100 CD2 TRP A 25 -9.194 0.280 3.281 1.00 0.00 C ATOM 101 NE1 TRP A 25 -9.720 -1.550 2.103 1.00 0.00 N ATOM 102 CE2 TRP A 25 -10.065 -0.824 3.212 1.00 0.00 C ATOM 103 CE3 TRP A 25 -9.337 1.187 4.334 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -11.061 -1.045 4.160 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -10.326 0.967 5.271 1.00 0.00 C ATOM 106 CH2 TRP A 25 -11.178 -0.141 5.180 1.00 0.00 C ATOM 0 H TRP A 25 -8.099 0.297 -0.456 1.00 0.00 H new ATOM 0 HA TRP A 25 -5.588 1.526 0.460 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.550 1.262 2.694 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -7.643 2.143 1.645 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -8.190 -1.284 0.574 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -10.173 -2.410 1.793 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.685 2.045 4.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -11.718 -1.900 4.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -10.445 1.662 6.089 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -11.942 -0.284 5.930 1.00 0.00 H new ATOM 117 N GLN A 26 -6.004 -1.566 0.052 1.00 0.00 N ATOM 118 CA GLN A 26 -5.425 -2.898 0.184 1.00 0.00 C ATOM 119 C GLN A 26 -4.270 -3.082 -0.792 1.00 0.00 C ATOM 120 O GLN A 26 -3.347 -3.854 -0.536 1.00 0.00 O ATOM 121 CB GLN A 26 -6.494 -3.966 -0.064 1.00 0.00 C ATOM 122 CG GLN A 26 -6.034 -5.381 0.251 1.00 0.00 C ATOM 123 CD GLN A 26 -6.368 -5.812 1.669 1.00 0.00 C ATOM 124 OE1 GLN A 26 -6.584 -6.995 1.933 1.00 0.00 O ATOM 125 NE2 GLN A 26 -6.415 -4.856 2.590 1.00 0.00 N ATOM 0 H GLN A 26 -6.679 -1.474 -0.707 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.042 -3.006 1.199 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.371 -3.736 0.541 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.806 -3.919 -1.107 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.498 -6.073 -0.452 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.957 -5.449 0.101 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.229 -3.887 2.330 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.637 -5.091 3.558 1.00 0.00 H new ATOM 134 N GLN A 27 -4.328 -2.368 -1.912 1.00 0.00 N ATOM 135 CA GLN A 27 -3.283 -2.453 -2.925 1.00 0.00 C ATOM 136 C GLN A 27 -2.104 -1.558 -2.564 1.00 0.00 C ATOM 137 O GLN A 27 -1.178 -1.383 -3.355 1.00 0.00 O ATOM 138 CB GLN A 27 -3.834 -2.066 -4.297 1.00 0.00 C ATOM 139 CG GLN A 27 -4.441 -0.676 -4.342 1.00 0.00 C ATOM 140 CD GLN A 27 -5.124 -0.392 -5.660 1.00 0.00 C ATOM 141 OE1 GLN A 27 -4.542 0.210 -6.562 1.00 0.00 O ATOM 142 NE2 GLN A 27 -6.360 -0.851 -5.785 1.00 0.00 N ATOM 0 H GLN A 27 -5.086 -1.725 -2.140 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.935 -3.485 -2.964 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.031 -2.126 -5.031 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.591 -2.793 -4.593 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.162 -0.570 -3.531 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.660 0.065 -4.173 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.802 -1.345 -5.009 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.870 -0.711 -6.657 1.00 0.00 H new ATOM 151 N GLN A 28 -2.149 -0.992 -1.362 1.00 0.00 N ATOM 152 CA GLN A 28 -1.087 -0.116 -0.887 1.00 0.00 C ATOM 153 C GLN A 28 -0.583 -0.570 0.479 1.00 0.00 C ATOM 154 O GLN A 28 0.462 -0.120 0.948 1.00 0.00 O ATOM 155 CB GLN A 28 -1.585 1.329 -0.809 1.00 0.00 C ATOM 156 CG GLN A 28 -2.807 1.505 0.077 1.00 0.00 C ATOM 157 CD GLN A 28 -3.362 2.915 0.031 1.00 0.00 C ATOM 158 OE1 GLN A 28 -3.255 3.604 -0.984 1.00 0.00 O ATOM 159 NE2 GLN A 28 -3.960 3.352 1.133 1.00 0.00 N ATOM 0 H GLN A 28 -2.912 -1.126 -0.699 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.260 -0.167 -1.595 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.781 1.962 -0.434 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.822 1.677 -1.814 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.581 0.803 -0.234 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.545 1.255 1.105 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.026 2.747 1.951 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.353 4.293 1.161 1.00 0.00 H new ATOM 168 N SER A 29 -1.336 -1.466 1.113 1.00 0.00 N ATOM 169 CA SER A 29 -0.964 -1.985 2.424 1.00 0.00 C ATOM 170 C SER A 29 -0.182 -3.291 2.303 1.00 0.00 C ATOM 171 O SER A 29 0.221 -3.876 3.308 1.00 0.00 O ATOM 172 CB SER A 29 -2.212 -2.201 3.283 1.00 0.00 C ATOM 173 OG SER A 29 -2.843 -0.970 3.583 1.00 0.00 O ATOM 0 H SER A 29 -2.206 -1.846 0.740 1.00 0.00 H new ATOM 0 HA SER A 29 -0.321 -1.247 2.904 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.910 -2.853 2.758 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.937 -2.707 4.208 1.00 0.00 H new ATOM 0 HG SER A 29 -3.670 -0.891 3.064 1.00 0.00 H new ATOM 179 N TYR A 30 0.030 -3.745 1.069 1.00 0.00 N ATOM 180 CA TYR A 30 0.770 -4.982 0.831 1.00 0.00 C ATOM 181 C TYR A 30 2.064 -4.709 0.067 1.00 0.00 C ATOM 182 O TYR A 30 2.811 -5.633 -0.259 1.00 0.00 O ATOM 183 CB TYR A 30 -0.098 -5.989 0.063 1.00 0.00 C ATOM 184 CG TYR A 30 -0.062 -5.820 -1.442 1.00 0.00 C ATOM 185 CD1 TYR A 30 -0.768 -4.801 -2.067 1.00 0.00 C ATOM 186 CD2 TYR A 30 0.677 -6.689 -2.237 1.00 0.00 C ATOM 187 CE1 TYR A 30 -0.739 -4.651 -3.442 1.00 0.00 C ATOM 188 CE2 TYR A 30 0.713 -6.545 -3.610 1.00 0.00 C ATOM 189 CZ TYR A 30 0.003 -5.525 -4.208 1.00 0.00 C ATOM 190 OH TYR A 30 0.036 -5.379 -5.576 1.00 0.00 O ATOM 0 H TYR A 30 -0.298 -3.278 0.224 1.00 0.00 H new ATOM 0 HA TYR A 30 1.030 -5.409 1.800 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.230 -6.998 0.312 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.129 -5.896 0.403 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.349 -4.114 -1.470 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.232 -7.490 -1.773 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.295 -3.854 -3.913 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.294 -7.228 -4.212 1.00 0.00 H new ATOM 0 HH TYR A 30 0.605 -6.075 -5.966 1.00 0.00 H new ATOM 200 N LEU A 31 2.326 -3.436 -0.214 1.00 0.00 N ATOM 201 CA LEU A 31 3.529 -3.044 -0.940 1.00 0.00 C ATOM 202 C LEU A 31 4.695 -2.825 0.018 1.00 0.00 C ATOM 203 O LEU A 31 5.816 -2.543 -0.406 1.00 0.00 O ATOM 204 CB LEU A 31 3.271 -1.772 -1.751 1.00 0.00 C ATOM 205 CG LEU A 31 2.151 -1.879 -2.788 1.00 0.00 C ATOM 206 CD1 LEU A 31 1.901 -0.530 -3.443 1.00 0.00 C ATOM 207 CD2 LEU A 31 2.492 -2.925 -3.839 1.00 0.00 C ATOM 0 H LEU A 31 1.721 -2.658 0.050 1.00 0.00 H new ATOM 0 HA LEU A 31 3.791 -3.853 -1.623 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.030 -0.963 -1.062 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.192 -1.492 -2.262 1.00 0.00 H new ATOM 0 HG LEU A 31 1.240 -2.190 -2.277 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.101 -0.625 -4.178 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.611 0.195 -2.683 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.811 -0.192 -3.939 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.683 -2.986 -4.567 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.416 -2.645 -4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.622 -3.895 -3.359 1.00 0.00 H new ATOM 219 N ASP A 32 4.421 -2.958 1.311 1.00 0.00 N ATOM 220 CA ASP A 32 5.444 -2.777 2.335 1.00 0.00 C ATOM 221 C ASP A 32 5.780 -4.104 3.007 1.00 0.00 C ATOM 222 O ASP A 32 6.505 -4.141 4.000 1.00 0.00 O ATOM 223 CB ASP A 32 4.972 -1.764 3.379 1.00 0.00 C ATOM 224 CG ASP A 32 4.790 -0.376 2.798 1.00 0.00 C ATOM 225 OD1 ASP A 32 3.685 -0.085 2.293 1.00 0.00 O ATOM 226 OD2 ASP A 32 5.752 0.419 2.847 1.00 0.00 O ATOM 0 H ASP A 32 3.497 -3.191 1.676 1.00 0.00 H new ATOM 0 HA ASP A 32 6.346 -2.398 1.854 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.029 -2.102 3.808 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.695 -1.722 4.193 1.00 0.00 H new HETATM 231 N SEP A 33 5.250 -5.192 2.455 1.00 0.00 N HETATM 232 CA SEP A 33 5.494 -6.524 2.998 1.00 0.00 C HETATM 233 CB SEP A 33 4.169 -7.243 3.255 1.00 0.00 C HETATM 234 OG SEP A 33 3.557 -6.736 4.444 1.00 0.00 O HETATM 235 C SEP A 33 6.357 -7.350 2.049 1.00 0.00 C HETATM 236 O SEP A 33 6.647 -8.516 2.315 1.00 0.00 O HETATM 237 P SEP A 33 2.275 -7.470 5.060 1.00 0.00 P HETATM 238 O1P SEP A 33 1.120 -7.287 3.997 1.00 0.00 O HETATM 239 O2P SEP A 33 1.978 -6.732 6.425 1.00 0.00 O HETATM 240 O3P SEP A 33 2.702 -8.979 5.253 1.00 0.00 O HETATM 0 HB3 SEP A 33 3.501 -7.105 2.405 1.00 0.00 H new HETATM 0 HB2 SEP A 33 4.341 -8.315 3.354 1.00 0.00 H new HETATM 0 HA SEP A 33 6.028 -6.411 3.941 1.00 0.00 H new ATOM 245 N GLY A 34 6.762 -6.737 0.941 1.00 0.00 N ATOM 246 CA GLY A 34 7.588 -7.428 -0.031 1.00 0.00 C ATOM 247 C GLY A 34 8.731 -6.570 -0.531 1.00 0.00 C ATOM 248 O GLY A 34 9.843 -7.060 -0.731 1.00 0.00 O ATOM 0 H GLY A 34 6.532 -5.773 0.699 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.989 -8.337 0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.971 -7.735 -0.876 1.00 0.00 H new ATOM 252 N ILE A 35 8.458 -5.285 -0.734 1.00 0.00 N ATOM 253 CA ILE A 35 9.475 -4.358 -1.210 1.00 0.00 C ATOM 254 C ILE A 35 10.253 -3.765 -0.040 1.00 0.00 C ATOM 255 O ILE A 35 9.666 -3.341 0.956 1.00 0.00 O ATOM 256 CB ILE A 35 8.855 -3.213 -2.037 1.00 0.00 C ATOM 257 CG1 ILE A 35 7.896 -3.778 -3.089 1.00 0.00 C ATOM 258 CG2 ILE A 35 9.951 -2.387 -2.698 1.00 0.00 C ATOM 259 CD1 ILE A 35 7.154 -2.714 -3.870 1.00 0.00 C ATOM 0 H ILE A 35 7.542 -4.864 -0.576 1.00 0.00 H new ATOM 0 HA ILE A 35 10.152 -4.925 -1.850 1.00 0.00 H new ATOM 0 HB ILE A 35 8.289 -2.563 -1.369 1.00 0.00 H new ATOM 0 HG12 ILE A 35 8.459 -4.400 -3.784 1.00 0.00 H new ATOM 0 HG13 ILE A 35 7.171 -4.426 -2.596 1.00 0.00 H new ATOM 0 HG21 ILE A 35 9.500 -1.582 -3.279 1.00 0.00 H new ATOM 0 HG22 ILE A 35 10.599 -1.962 -1.931 1.00 0.00 H new ATOM 0 HG23 ILE A 35 10.539 -3.025 -3.358 1.00 0.00 H new ATOM 0 HD11 ILE A 35 6.494 -3.189 -4.596 1.00 0.00 H new ATOM 0 HD12 ILE A 35 6.563 -2.106 -3.185 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.870 -2.080 -4.392 1.00 0.00 H new ATOM 271 N HIS A 36 11.575 -3.740 -0.165 1.00 0.00 N ATOM 272 CA HIS A 36 12.434 -3.204 0.886 1.00 0.00 C ATOM 273 C HIS A 36 12.359 -1.680 0.933 1.00 0.00 C ATOM 274 O HIS A 36 13.089 -1.038 1.688 1.00 0.00 O ATOM 275 CB HIS A 36 13.881 -3.648 0.665 1.00 0.00 C ATOM 276 CG HIS A 36 14.024 -5.119 0.430 1.00 0.00 C ATOM 277 ND1 HIS A 36 14.029 -6.061 1.434 1.00 0.00 N ATOM 278 CD2 HIS A 36 14.164 -5.808 -0.731 1.00 0.00 C ATOM 279 CE1 HIS A 36 14.168 -7.266 0.866 1.00 0.00 C ATOM 280 NE2 HIS A 36 14.254 -7.167 -0.447 1.00 0.00 N ATOM 0 H HIS A 36 12.076 -4.085 -0.984 1.00 0.00 H new ATOM 0 HA HIS A 36 12.081 -3.594 1.841 1.00 0.00 H new ATOM 0 HB2 HIS A 36 14.291 -3.110 -0.189 1.00 0.00 H new ATOM 0 HB3 HIS A 36 14.476 -3.367 1.534 1.00 0.00 H new ATOM 0 HD2 HIS A 36 14.200 -5.371 -1.718 1.00 0.00 H new ATOM 0 HE1 HIS A 36 14.205 -8.197 1.412 1.00 0.00 H new ATOM 0 HE2 HIS A 36 14.364 -7.929 -1.116 1.00 0.00 H new HETATM 288 N SEP A 37 11.475 -1.109 0.115 1.00 0.00 N HETATM 289 CA SEP A 37 11.296 0.340 0.057 1.00 0.00 C HETATM 290 CB SEP A 37 10.888 0.881 1.430 1.00 0.00 C HETATM 291 OG SEP A 37 12.007 1.500 2.072 1.00 0.00 O HETATM 292 C SEP A 37 12.568 1.031 -0.424 1.00 0.00 C HETATM 293 O SEP A 37 12.657 2.259 -0.431 1.00 0.00 O HETATM 294 P SEP A 37 12.077 1.567 3.671 1.00 0.00 P HETATM 295 O1P SEP A 37 10.879 2.496 4.117 1.00 0.00 O HETATM 296 O2P SEP A 37 13.492 2.181 4.009 1.00 0.00 O HETATM 297 O3P SEP A 37 11.916 0.075 4.166 1.00 0.00 O HETATM 0 HB3 SEP A 37 10.079 1.603 1.318 1.00 0.00 H new HETATM 0 HB2 SEP A 37 10.508 0.069 2.050 1.00 0.00 H new HETATM 0 HA SEP A 37 10.502 0.553 -0.658 1.00 0.00 H new ATOM 302 N GLY A 38 13.548 0.232 -0.831 1.00 0.00 N ATOM 303 CA GLY A 38 14.804 0.776 -1.312 1.00 0.00 C ATOM 304 C GLY A 38 15.432 -0.088 -2.387 1.00 0.00 C ATOM 305 O GLY A 38 16.636 -0.011 -2.630 1.00 0.00 O ATOM 0 H GLY A 38 13.494 -0.787 -0.836 1.00 0.00 H new ATOM 0 HA2 GLY A 38 14.636 1.778 -1.707 1.00 0.00 H new ATOM 0 HA3 GLY A 38 15.498 0.875 -0.477 1.00 0.00 H new ATOM 309 N ALA A 39 14.611 -0.911 -3.032 1.00 0.00 N ATOM 310 CA ALA A 39 15.089 -1.798 -4.086 1.00 0.00 C ATOM 311 C ALA A 39 14.934 -1.155 -5.462 1.00 0.00 C ATOM 312 O ALA A 39 15.269 -1.761 -6.480 1.00 0.00 O ATOM 313 CB ALA A 39 14.344 -3.123 -4.033 1.00 0.00 C ATOM 0 H ALA A 39 13.611 -0.982 -2.843 1.00 0.00 H new ATOM 0 HA ALA A 39 16.151 -1.981 -3.920 1.00 0.00 H new ATOM 0 HB1 ALA A 39 14.709 -3.778 -4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 39 14.511 -3.596 -3.065 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.277 -2.946 -4.171 1.00 0.00 H new ATOM 319 N THR A 40 14.427 0.074 -5.485 1.00 0.00 N ATOM 320 CA THR A 40 14.231 0.797 -6.736 1.00 0.00 C ATOM 321 C THR A 40 15.309 1.857 -6.925 1.00 0.00 C ATOM 322 O THR A 40 15.930 1.947 -7.984 1.00 0.00 O ATOM 323 CB THR A 40 12.845 1.469 -6.788 1.00 0.00 C ATOM 324 OG1 THR A 40 11.816 0.482 -6.644 1.00 0.00 O ATOM 325 CG2 THR A 40 12.652 2.219 -8.098 1.00 0.00 C ATOM 0 H THR A 40 14.145 0.590 -4.651 1.00 0.00 H new ATOM 0 HA THR A 40 14.297 0.066 -7.541 1.00 0.00 H new ATOM 0 HB THR A 40 12.783 2.183 -5.967 1.00 0.00 H new ATOM 0 HG1 THR A 40 10.939 0.917 -6.676 1.00 0.00 H new ATOM 0 HG21 THR A 40 11.666 2.684 -8.109 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.418 2.989 -8.193 1.00 0.00 H new ATOM 0 HG23 THR A 40 12.734 1.522 -8.932 1.00 0.00 H new ATOM 333 N THR A 41 15.521 2.655 -5.888 1.00 0.00 N ATOM 334 CA THR A 41 16.523 3.711 -5.917 1.00 0.00 C ATOM 335 C THR A 41 16.955 4.053 -4.497 1.00 0.00 C ATOM 336 O THR A 41 17.174 5.218 -4.162 1.00 0.00 O ATOM 337 CB THR A 41 15.991 4.980 -6.613 1.00 0.00 C ATOM 338 OG1 THR A 41 15.225 4.621 -7.769 1.00 0.00 O ATOM 339 CG2 THR A 41 17.137 5.891 -7.030 1.00 0.00 C ATOM 0 H THR A 41 15.008 2.590 -5.009 1.00 0.00 H new ATOM 0 HA THR A 41 17.376 3.344 -6.487 1.00 0.00 H new ATOM 0 HB THR A 41 15.358 5.514 -5.905 1.00 0.00 H new ATOM 0 HG1 THR A 41 14.890 5.433 -8.204 1.00 0.00 H new ATOM 0 HG21 THR A 41 16.736 6.779 -7.519 1.00 0.00 H new ATOM 0 HG22 THR A 41 17.706 6.187 -6.148 1.00 0.00 H new ATOM 0 HG23 THR A 41 17.791 5.360 -7.722 1.00 0.00 H new ATOM 347 N THR A 42 17.067 3.018 -3.668 1.00 0.00 N ATOM 348 CA THR A 42 17.462 3.177 -2.273 1.00 0.00 C ATOM 349 C THR A 42 16.586 4.208 -1.571 1.00 0.00 C ATOM 350 O THR A 42 17.014 4.856 -0.615 1.00 0.00 O ATOM 351 CB THR A 42 18.943 3.588 -2.138 1.00 0.00 C ATOM 352 OG1 THR A 42 19.152 4.893 -2.690 1.00 0.00 O ATOM 353 CG2 THR A 42 19.847 2.586 -2.841 1.00 0.00 C ATOM 0 H THR A 42 16.888 2.052 -3.943 1.00 0.00 H new ATOM 0 HA THR A 42 17.329 2.205 -1.797 1.00 0.00 H new ATOM 0 HB THR A 42 19.193 3.604 -1.077 1.00 0.00 H new ATOM 0 HG1 THR A 42 18.296 5.260 -2.995 1.00 0.00 H new ATOM 0 HG21 THR A 42 20.887 2.896 -2.733 1.00 0.00 H new ATOM 0 HG22 THR A 42 19.714 1.600 -2.395 1.00 0.00 H new ATOM 0 HG23 THR A 42 19.589 2.543 -3.899 1.00 0.00 H new ATOM 361 N ALA A 43 15.350 4.350 -2.046 1.00 0.00 N ATOM 362 CA ALA A 43 14.412 5.304 -1.460 1.00 0.00 C ATOM 363 C ALA A 43 12.954 4.931 -1.752 1.00 0.00 C ATOM 364 O ALA A 43 12.139 4.872 -0.830 1.00 0.00 O ATOM 365 CB ALA A 43 14.713 6.716 -1.943 1.00 0.00 C ATOM 0 H ALA A 43 14.976 3.818 -2.832 1.00 0.00 H new ATOM 0 HA ALA A 43 14.544 5.267 -0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 43 14.004 7.412 -1.496 1.00 0.00 H new ATOM 0 HB2 ALA A 43 15.726 6.992 -1.651 1.00 0.00 H new ATOM 0 HB3 ALA A 43 14.625 6.756 -3.029 1.00 0.00 H new ATOM 371 N PRO A 44 12.591 4.674 -3.030 1.00 0.00 N ATOM 372 CA PRO A 44 11.214 4.314 -3.391 1.00 0.00 C ATOM 373 C PRO A 44 10.753 3.036 -2.697 1.00 0.00 C ATOM 374 O PRO A 44 10.014 3.086 -1.714 1.00 0.00 O ATOM 375 CB PRO A 44 11.269 4.114 -4.910 1.00 0.00 C ATOM 376 CG PRO A 44 12.501 4.822 -5.353 1.00 0.00 C ATOM 377 CD PRO A 44 13.470 4.710 -4.213 1.00 0.00 C ATOM 0 HA PRO A 44 10.502 5.080 -3.084 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.310 3.055 -5.166 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.383 4.525 -5.394 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.908 4.370 -6.258 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.290 5.866 -5.585 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.080 3.810 -4.289 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.155 5.558 -4.181 1.00 0.00 H new HETATM 385 N NH2 A 45 11.187 1.887 -3.204 1.00 0.00 N TER 388 NH2 A 45