USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 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 41 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc=-0.00631 USER MOD Set 2.1: A 23 SER OG : rot -94:sc= 1.23 USER MOD Set 2.2: A 24 HIS : no HD1:sc= -0.482 X(o=0.75,f=1.1) USER MOD Single : A 19 LYS NZ :NH3+ 161:sc= -0.0867 (180deg=-0.484) USER MOD Single : A 26 GLN : amide:sc= -0.265 X(o=-0.26,f=-0.072) USER MOD Single : A 27 GLN : amide:sc= -1.37 K(o=-1.4,f=-3.5) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.326 F(o=-1.3,f=-0.33) USER MOD Single : A 29 SER OG : rot -26:sc= 0.225 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 ----------------------------------------------------------------- HETATM 1 C ACE A 18 -18.383 1.411 -0.116 1.00 0.00 C HETATM 2 O ACE A 18 -18.857 0.305 0.148 1.00 0.00 O HETATM 3 CH3 ACE A 18 -18.824 2.638 0.640 1.00 0.00 C HETATM 0 H1 ACE A 18 -17.965 3.087 1.137 1.00 0.00 H new HETATM 0 H2 ACE A 18 -19.258 3.357 -0.055 1.00 0.00 H new HETATM 0 H3 ACE A 18 -19.569 2.358 1.385 1.00 0.00 H new ATOM 7 N LYS A 19 -17.467 1.601 -1.061 1.00 0.00 N ATOM 8 CA LYS A 19 -16.953 0.498 -1.866 1.00 0.00 C ATOM 9 C LYS A 19 -15.761 0.947 -2.703 1.00 0.00 C ATOM 10 O LYS A 19 -14.839 0.172 -2.953 1.00 0.00 O ATOM 11 CB LYS A 19 -18.053 -0.060 -2.775 1.00 0.00 C ATOM 12 CG LYS A 19 -17.580 -1.178 -3.695 1.00 0.00 C ATOM 13 CD LYS A 19 -17.084 -2.386 -2.913 1.00 0.00 C ATOM 14 CE LYS A 19 -18.228 -3.131 -2.243 1.00 0.00 C ATOM 15 NZ LYS A 19 -19.213 -3.642 -3.236 1.00 0.00 N ATOM 0 H LYS A 19 -17.065 2.510 -1.288 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.623 -0.289 -1.188 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -18.869 -0.432 -2.156 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.457 0.751 -3.381 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.398 -1.480 -4.349 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.780 -0.807 -4.335 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.554 -3.061 -3.584 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.369 -2.062 -2.157 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.829 -3.965 -1.665 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.732 -2.467 -1.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.784 -4.396 -2.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.836 -2.866 -3.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.708 -4.022 -4.062 1.00 0.00 H new ATOM 29 N ALA A 20 -15.785 2.205 -3.132 1.00 0.00 N ATOM 30 CA ALA A 20 -14.705 2.754 -3.941 1.00 0.00 C ATOM 31 C ALA A 20 -13.659 3.437 -3.066 1.00 0.00 C ATOM 32 O ALA A 20 -12.702 4.023 -3.572 1.00 0.00 O ATOM 33 CB ALA A 20 -15.258 3.732 -4.967 1.00 0.00 C ATOM 0 H ALA A 20 -16.540 2.862 -2.933 1.00 0.00 H new ATOM 0 HA ALA A 20 -14.221 1.930 -4.466 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -14.440 4.134 -5.564 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -15.963 3.216 -5.619 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -15.768 4.548 -4.454 1.00 0.00 H new ATOM 39 N ALA A 21 -13.847 3.358 -1.752 1.00 0.00 N ATOM 40 CA ALA A 21 -12.917 3.974 -0.812 1.00 0.00 C ATOM 41 C ALA A 21 -12.698 3.095 0.416 1.00 0.00 C ATOM 42 O ALA A 21 -12.026 3.500 1.365 1.00 0.00 O ATOM 43 CB ALA A 21 -13.422 5.347 -0.396 1.00 0.00 C ATOM 0 H ALA A 21 -14.632 2.875 -1.315 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.957 4.085 -1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -12.719 5.796 0.306 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -13.513 5.983 -1.276 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -14.397 5.247 0.081 1.00 0.00 H new ATOM 49 N VAL A 22 -13.267 1.892 0.395 1.00 0.00 N ATOM 50 CA VAL A 22 -13.128 0.967 1.515 1.00 0.00 C ATOM 51 C VAL A 22 -12.510 -0.356 1.067 1.00 0.00 C ATOM 52 O VAL A 22 -12.065 -1.154 1.892 1.00 0.00 O ATOM 53 CB VAL A 22 -14.490 0.694 2.189 1.00 0.00 C ATOM 54 CG1 VAL A 22 -15.400 -0.100 1.267 1.00 0.00 C ATOM 55 CG2 VAL A 22 -14.299 -0.025 3.516 1.00 0.00 C ATOM 0 H VAL A 22 -13.826 1.537 -0.381 1.00 0.00 H new ATOM 0 HA VAL A 22 -12.464 1.441 2.238 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.969 1.653 2.389 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -16.353 -0.280 1.764 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.569 0.463 0.349 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -14.931 -1.054 1.026 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.271 -0.208 3.974 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -13.794 -0.976 3.345 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -13.695 0.592 4.181 1.00 0.00 H new ATOM 65 N SER A 23 -12.483 -0.583 -0.243 1.00 0.00 N ATOM 66 CA SER A 23 -11.914 -1.809 -0.793 1.00 0.00 C ATOM 67 C SER A 23 -10.721 -1.500 -1.692 1.00 0.00 C ATOM 68 O SER A 23 -10.068 -2.408 -2.207 1.00 0.00 O ATOM 69 CB SER A 23 -12.971 -2.583 -1.582 1.00 0.00 C ATOM 70 OG SER A 23 -13.326 -1.897 -2.769 1.00 0.00 O ATOM 0 H SER A 23 -12.848 0.064 -0.942 1.00 0.00 H new ATOM 0 HA SER A 23 -11.572 -2.423 0.040 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.590 -3.574 -1.831 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.857 -2.728 -0.964 1.00 0.00 H new ATOM 0 HG SER A 23 -14.118 -1.344 -2.603 1.00 0.00 H new ATOM 76 N HIS A 24 -10.443 -0.214 -1.877 1.00 0.00 N ATOM 77 CA HIS A 24 -9.330 0.216 -2.715 1.00 0.00 C ATOM 78 C HIS A 24 -8.093 0.522 -1.879 1.00 0.00 C ATOM 79 O HIS A 24 -7.130 1.107 -2.374 1.00 0.00 O ATOM 80 CB HIS A 24 -9.724 1.448 -3.532 1.00 0.00 C ATOM 81 CG HIS A 24 -10.612 1.136 -4.697 1.00 0.00 C ATOM 82 ND1 HIS A 24 -10.223 1.260 -6.012 1.00 0.00 N ATOM 83 CD2 HIS A 24 -11.896 0.695 -4.726 1.00 0.00 C ATOM 84 CE1 HIS A 24 -11.260 0.900 -6.783 1.00 0.00 C ATOM 85 NE2 HIS A 24 -12.299 0.549 -6.051 1.00 0.00 N ATOM 0 H HIS A 24 -10.974 0.549 -1.457 1.00 0.00 H new ATOM 0 HA HIS A 24 -9.089 -0.603 -3.393 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.231 2.159 -2.880 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.820 1.937 -3.895 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.507 0.490 -3.860 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.246 0.898 -7.863 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.210 0.235 -6.386 1.00 0.00 H new ATOM 93 N TRP A 25 -8.120 0.121 -0.611 1.00 0.00 N ATOM 94 CA TRP A 25 -6.991 0.354 0.283 1.00 0.00 C ATOM 95 C TRP A 25 -6.213 -0.938 0.522 1.00 0.00 C ATOM 96 O TRP A 25 -5.191 -0.943 1.210 1.00 0.00 O ATOM 97 CB TRP A 25 -7.468 0.948 1.616 1.00 0.00 C ATOM 98 CG TRP A 25 -8.398 0.066 2.400 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.874 -1.168 2.051 1.00 0.00 C ATOM 100 CD2 TRP A 25 -8.967 0.366 3.678 1.00 0.00 C ATOM 101 NE1 TRP A 25 -9.699 -1.652 3.038 1.00 0.00 N ATOM 102 CE2 TRP A 25 -9.774 -0.727 4.046 1.00 0.00 C ATOM 103 CE3 TRP A 25 -8.871 1.456 4.547 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -10.477 -0.761 5.247 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -9.570 1.421 5.737 1.00 0.00 C ATOM 106 CH2 TRP A 25 -10.365 0.320 6.079 1.00 0.00 C ATOM 0 H TRP A 25 -8.908 -0.365 -0.181 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.324 1.072 -0.195 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.596 1.171 2.231 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -7.969 1.895 1.417 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -8.636 -1.686 1.134 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -10.177 -2.553 3.023 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.261 2.310 4.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -11.089 -1.610 5.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -9.503 2.258 6.416 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -10.900 0.324 7.017 1.00 0.00 H new ATOM 117 N GLN A 26 -6.709 -2.032 -0.048 1.00 0.00 N ATOM 118 CA GLN A 26 -6.067 -3.332 0.094 1.00 0.00 C ATOM 119 C GLN A 26 -5.023 -3.535 -0.999 1.00 0.00 C ATOM 120 O GLN A 26 -4.064 -4.288 -0.826 1.00 0.00 O ATOM 121 CB GLN A 26 -7.113 -4.448 0.033 1.00 0.00 C ATOM 122 CG GLN A 26 -6.566 -5.820 0.394 1.00 0.00 C ATOM 123 CD GLN A 26 -6.155 -5.921 1.851 1.00 0.00 C ATOM 124 OE1 GLN A 26 -6.961 -6.278 2.710 1.00 0.00 O ATOM 125 NE2 GLN A 26 -4.896 -5.607 2.135 1.00 0.00 N ATOM 0 H GLN A 26 -7.557 -2.042 -0.615 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.569 -3.366 1.063 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.932 -4.204 0.710 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.532 -4.487 -0.973 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.322 -6.576 0.181 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.706 -6.042 -0.238 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.263 -5.316 1.390 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.563 -5.657 3.098 1.00 0.00 H new ATOM 134 N GLN A 27 -5.217 -2.853 -2.124 1.00 0.00 N ATOM 135 CA GLN A 27 -4.294 -2.953 -3.249 1.00 0.00 C ATOM 136 C GLN A 27 -3.153 -1.951 -3.105 1.00 0.00 C ATOM 137 O GLN A 27 -2.390 -1.722 -4.044 1.00 0.00 O ATOM 138 CB GLN A 27 -5.040 -2.743 -4.573 1.00 0.00 C ATOM 139 CG GLN A 27 -5.731 -1.394 -4.677 1.00 0.00 C ATOM 140 CD GLN A 27 -4.765 -0.277 -5.003 1.00 0.00 C ATOM 141 OE1 GLN A 27 -3.841 -0.449 -5.798 1.00 0.00 O ATOM 142 NE2 GLN A 27 -4.959 0.870 -4.371 1.00 0.00 N ATOM 0 H GLN A 27 -6.005 -2.225 -2.280 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.863 -3.954 -3.252 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.334 -2.844 -5.398 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.783 -3.532 -4.690 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.501 -1.441 -5.447 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.234 -1.173 -3.736 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.738 0.968 -3.720 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.329 1.655 -4.535 1.00 0.00 H new ATOM 151 N GLN A 28 -3.038 -1.362 -1.919 1.00 0.00 N ATOM 152 CA GLN A 28 -1.985 -0.392 -1.643 1.00 0.00 C ATOM 153 C GLN A 28 -1.245 -0.755 -0.362 1.00 0.00 C ATOM 154 O GLN A 28 -0.156 -0.246 -0.095 1.00 0.00 O ATOM 155 CB GLN A 28 -2.568 1.019 -1.522 1.00 0.00 C ATOM 156 CG GLN A 28 -3.490 1.199 -0.325 1.00 0.00 C ATOM 157 CD GLN A 28 -3.925 2.639 -0.136 1.00 0.00 C ATOM 158 OE1 GLN A 28 -5.047 3.004 -0.746 1.00 0.00 O flip ATOM 159 NE2 GLN A 28 -3.262 3.415 0.553 1.00 0.00 N flip ATOM 0 H GLN A 28 -3.663 -1.540 -1.132 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.282 -0.412 -2.476 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.750 1.736 -1.450 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.119 1.254 -2.433 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.372 0.571 -0.452 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.981 0.856 0.576 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.406 3.092 1.004 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.569 4.380 0.673 1.00 0.00 H new ATOM 168 N SER A 29 -1.845 -1.641 0.428 1.00 0.00 N ATOM 169 CA SER A 29 -1.251 -2.070 1.687 1.00 0.00 C ATOM 170 C SER A 29 -0.259 -3.210 1.473 1.00 0.00 C ATOM 171 O SER A 29 0.556 -3.503 2.347 1.00 0.00 O ATOM 172 CB SER A 29 -2.343 -2.507 2.665 1.00 0.00 C ATOM 173 OG SER A 29 -1.786 -2.918 3.901 1.00 0.00 O ATOM 0 H SER A 29 -2.743 -2.075 0.217 1.00 0.00 H new ATOM 0 HA SER A 29 -0.709 -1.222 2.106 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.037 -1.683 2.831 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.918 -3.326 2.231 1.00 0.00 H new ATOM 0 HG SER A 29 -0.867 -3.228 3.759 1.00 0.00 H new ATOM 179 N TYR A 30 -0.330 -3.850 0.309 1.00 0.00 N ATOM 180 CA TYR A 30 0.567 -4.957 -0.001 1.00 0.00 C ATOM 181 C TYR A 30 1.848 -4.448 -0.656 1.00 0.00 C ATOM 182 O TYR A 30 2.762 -5.223 -0.941 1.00 0.00 O ATOM 183 CB TYR A 30 -0.128 -5.977 -0.910 1.00 0.00 C ATOM 184 CG TYR A 30 -0.068 -5.639 -2.384 1.00 0.00 C ATOM 185 CD1 TYR A 30 -0.923 -4.697 -2.939 1.00 0.00 C ATOM 186 CD2 TYR A 30 0.846 -6.268 -3.221 1.00 0.00 C ATOM 187 CE1 TYR A 30 -0.870 -4.390 -4.285 1.00 0.00 C ATOM 188 CE2 TYR A 30 0.906 -5.967 -4.568 1.00 0.00 C ATOM 189 CZ TYR A 30 0.047 -5.027 -5.095 1.00 0.00 C ATOM 190 OH TYR A 30 0.104 -4.725 -6.436 1.00 0.00 O ATOM 0 H TYR A 30 -0.995 -3.622 -0.430 1.00 0.00 H new ATOM 0 HA TYR A 30 0.832 -5.451 0.934 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.328 -6.955 -0.754 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.173 -6.061 -0.610 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.642 -4.196 -2.308 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.521 -7.005 -2.811 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.543 -3.655 -4.701 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.622 -6.466 -5.204 1.00 0.00 H new ATOM 0 HH TYR A 30 0.805 -5.261 -6.863 1.00 0.00 H new ATOM 200 N LEU A 31 1.908 -3.141 -0.890 1.00 0.00 N ATOM 201 CA LEU A 31 3.077 -2.526 -1.507 1.00 0.00 C ATOM 202 C LEU A 31 4.189 -2.337 -0.481 1.00 0.00 C ATOM 203 O LEU A 31 5.310 -1.962 -0.825 1.00 0.00 O ATOM 204 CB LEU A 31 2.707 -1.180 -2.133 1.00 0.00 C ATOM 205 CG LEU A 31 1.654 -1.245 -3.242 1.00 0.00 C ATOM 206 CD1 LEU A 31 1.266 0.154 -3.691 1.00 0.00 C ATOM 207 CD2 LEU A 31 2.168 -2.061 -4.420 1.00 0.00 C ATOM 0 H LEU A 31 1.160 -2.487 -0.661 1.00 0.00 H new ATOM 0 HA LEU A 31 3.436 -3.191 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.343 -0.519 -1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.611 -0.725 -2.538 1.00 0.00 H new ATOM 0 HG LEU A 31 0.766 -1.737 -2.845 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.517 0.088 -4.480 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.856 0.707 -2.846 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.147 0.672 -4.070 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.406 -2.096 -5.198 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.071 -1.598 -4.817 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.396 -3.074 -4.089 1.00 0.00 H new ATOM 219 N ASP A 32 3.865 -2.598 0.780 1.00 0.00 N ATOM 220 CA ASP A 32 4.831 -2.463 1.865 1.00 0.00 C ATOM 221 C ASP A 32 4.742 -3.650 2.819 1.00 0.00 C ATOM 222 O ASP A 32 3.896 -3.677 3.713 1.00 0.00 O ATOM 223 CB ASP A 32 4.592 -1.159 2.631 1.00 0.00 C ATOM 224 CG ASP A 32 5.527 -1.004 3.815 1.00 0.00 C ATOM 225 OD1 ASP A 32 6.680 -0.573 3.609 1.00 0.00 O ATOM 226 OD2 ASP A 32 5.104 -1.314 4.949 1.00 0.00 O ATOM 0 H ASP A 32 2.939 -2.905 1.077 1.00 0.00 H new ATOM 0 HA ASP A 32 5.830 -2.441 1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.723 -0.314 1.955 1.00 0.00 H new ATOM 0 HB3 ASP A 32 3.560 -1.130 2.980 1.00 0.00 H new HETATM 231 N SEP A 33 5.613 -4.634 2.615 1.00 0.00 N HETATM 232 CA SEP A 33 5.628 -5.825 3.459 1.00 0.00 C HETATM 233 CB SEP A 33 4.750 -6.918 2.847 1.00 0.00 C HETATM 234 OG SEP A 33 3.369 -6.569 2.979 1.00 0.00 O HETATM 235 C SEP A 33 7.047 -6.354 3.658 1.00 0.00 C HETATM 236 O SEP A 33 7.238 -7.469 4.143 1.00 0.00 O HETATM 237 P SEP A 33 2.279 -7.698 3.297 1.00 0.00 P HETATM 238 O1P SEP A 33 3.085 -9.045 3.477 1.00 0.00 O HETATM 239 O2P SEP A 33 1.314 -7.721 2.046 1.00 0.00 O HETATM 240 O3P SEP A 33 1.558 -7.231 4.624 1.00 0.00 O HETATM 0 HB3 SEP A 33 5.001 -7.050 1.795 1.00 0.00 H new HETATM 0 HB2 SEP A 33 4.942 -7.870 3.343 1.00 0.00 H new HETATM 0 HA SEP A 33 5.231 -5.543 4.434 1.00 0.00 H new ATOM 245 N GLY A 34 8.041 -5.550 3.288 1.00 0.00 N ATOM 246 CA GLY A 34 9.423 -5.968 3.443 1.00 0.00 C ATOM 247 C GLY A 34 10.388 -5.128 2.630 1.00 0.00 C ATOM 248 O GLY A 34 11.500 -4.843 3.079 1.00 0.00 O ATOM 0 H GLY A 34 7.915 -4.621 2.886 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.698 -5.912 4.496 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.517 -7.012 3.144 1.00 0.00 H new ATOM 252 N ILE A 35 9.964 -4.729 1.432 1.00 0.00 N ATOM 253 CA ILE A 35 10.801 -3.919 0.550 1.00 0.00 C ATOM 254 C ILE A 35 12.110 -4.642 0.232 1.00 0.00 C ATOM 255 O ILE A 35 13.154 -4.016 0.046 1.00 0.00 O ATOM 256 CB ILE A 35 11.109 -2.541 1.175 1.00 0.00 C ATOM 257 CG1 ILE A 35 9.860 -1.968 1.855 1.00 0.00 C ATOM 258 CG2 ILE A 35 11.625 -1.574 0.116 1.00 0.00 C ATOM 259 CD1 ILE A 35 8.695 -1.744 0.911 1.00 0.00 C ATOM 0 H ILE A 35 9.045 -4.954 1.050 1.00 0.00 H new ATOM 0 HA ILE A 35 10.244 -3.763 -0.374 1.00 0.00 H new ATOM 0 HB ILE A 35 11.885 -2.674 1.929 1.00 0.00 H new ATOM 0 HG12 ILE A 35 9.547 -2.646 2.649 1.00 0.00 H new ATOM 0 HG13 ILE A 35 10.118 -1.021 2.329 1.00 0.00 H new ATOM 0 HG21 ILE A 35 11.836 -0.609 0.577 1.00 0.00 H new ATOM 0 HG22 ILE A 35 12.538 -1.972 -0.327 1.00 0.00 H new ATOM 0 HG23 ILE A 35 10.870 -1.448 -0.660 1.00 0.00 H new ATOM 0 HD11 ILE A 35 7.850 -1.338 1.466 1.00 0.00 H new ATOM 0 HD12 ILE A 35 8.989 -1.041 0.131 1.00 0.00 H new ATOM 0 HD13 ILE A 35 8.408 -2.692 0.456 1.00 0.00 H new ATOM 271 N HIS A 36 12.040 -5.974 0.177 1.00 0.00 N ATOM 272 CA HIS A 36 13.205 -6.810 -0.118 1.00 0.00 C ATOM 273 C HIS A 36 14.235 -6.753 1.009 1.00 0.00 C ATOM 274 O HIS A 36 15.259 -7.436 0.956 1.00 0.00 O ATOM 275 CB HIS A 36 13.858 -6.392 -1.439 1.00 0.00 C ATOM 276 CG HIS A 36 12.929 -6.437 -2.612 1.00 0.00 C ATOM 277 ND1 HIS A 36 12.350 -7.592 -3.089 1.00 0.00 N ATOM 278 CD2 HIS A 36 12.481 -5.436 -3.410 1.00 0.00 C ATOM 279 CE1 HIS A 36 11.588 -7.265 -4.140 1.00 0.00 C ATOM 280 NE2 HIS A 36 11.632 -5.967 -4.377 1.00 0.00 N ATOM 0 H HIS A 36 11.180 -6.500 0.335 1.00 0.00 H new ATOM 0 HA HIS A 36 12.850 -7.837 -0.207 1.00 0.00 H new ATOM 0 HB2 HIS A 36 14.250 -5.380 -1.336 1.00 0.00 H new ATOM 0 HB3 HIS A 36 14.709 -7.044 -1.636 1.00 0.00 H new ATOM 0 HD2 HIS A 36 12.742 -4.393 -3.311 1.00 0.00 H new ATOM 0 HE1 HIS A 36 11.012 -7.972 -4.719 1.00 0.00 H new ATOM 0 HE2 HIS A 36 11.145 -5.459 -5.115 1.00 0.00 H new HETATM 288 N SEP A 37 13.960 -5.937 2.024 1.00 0.00 N HETATM 289 CA SEP A 37 14.862 -5.796 3.163 1.00 0.00 C HETATM 290 CB SEP A 37 14.922 -7.105 3.955 1.00 0.00 C HETATM 291 OG SEP A 37 14.846 -6.836 5.357 1.00 0.00 O HETATM 292 C SEP A 37 16.264 -5.397 2.709 1.00 0.00 C HETATM 293 O SEP A 37 17.244 -5.623 3.420 1.00 0.00 O HETATM 294 P SEP A 37 14.055 -7.838 6.322 1.00 0.00 P HETATM 295 O1P SEP A 37 14.039 -9.233 5.579 1.00 0.00 O HETATM 296 O2P SEP A 37 12.613 -7.214 6.492 1.00 0.00 O HETATM 297 O3P SEP A 37 14.879 -7.868 7.669 1.00 0.00 O HETATM 0 HB3 SEP A 37 14.101 -7.757 3.657 1.00 0.00 H new HETATM 0 HB2 SEP A 37 15.848 -7.634 3.728 1.00 0.00 H new HETATM 0 HA SEP A 37 14.473 -5.006 3.805 1.00 0.00 H new ATOM 302 N GLY A 38 16.352 -4.797 1.526 1.00 0.00 N ATOM 303 CA GLY A 38 17.638 -4.377 0.999 1.00 0.00 C ATOM 304 C GLY A 38 17.621 -2.948 0.495 1.00 0.00 C ATOM 305 O GLY A 38 18.620 -2.456 -0.032 1.00 0.00 O ATOM 0 H GLY A 38 15.555 -4.594 0.922 1.00 0.00 H new ATOM 0 HA2 GLY A 38 18.395 -4.475 1.777 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.928 -5.042 0.186 1.00 0.00 H new ATOM 309 N ALA A 39 16.484 -2.279 0.658 1.00 0.00 N ATOM 310 CA ALA A 39 16.339 -0.898 0.215 1.00 0.00 C ATOM 311 C ALA A 39 16.120 0.036 1.399 1.00 0.00 C ATOM 312 O ALA A 39 15.712 1.186 1.229 1.00 0.00 O ATOM 313 CB ALA A 39 15.188 -0.780 -0.774 1.00 0.00 C ATOM 0 H ALA A 39 15.650 -2.672 1.094 1.00 0.00 H new ATOM 0 HA ALA A 39 17.262 -0.601 -0.282 1.00 0.00 H new ATOM 0 HB1 ALA A 39 15.091 0.256 -1.097 1.00 0.00 H new ATOM 0 HB2 ALA A 39 15.386 -1.413 -1.639 1.00 0.00 H new ATOM 0 HB3 ALA A 39 14.262 -1.099 -0.295 1.00 0.00 H new ATOM 319 N THR A 40 16.393 -0.466 2.601 1.00 0.00 N ATOM 320 CA THR A 40 16.234 0.319 3.820 1.00 0.00 C ATOM 321 C THR A 40 17.272 -0.077 4.865 1.00 0.00 C ATOM 322 O THR A 40 17.063 0.110 6.064 1.00 0.00 O ATOM 323 CB THR A 40 14.828 0.143 4.428 1.00 0.00 C ATOM 324 OG1 THR A 40 14.579 -1.242 4.691 1.00 0.00 O ATOM 325 CG2 THR A 40 13.757 0.687 3.493 1.00 0.00 C ATOM 0 H THR A 40 16.727 -1.417 2.756 1.00 0.00 H new ATOM 0 HA THR A 40 16.374 1.363 3.541 1.00 0.00 H new ATOM 0 HB THR A 40 14.789 0.704 5.362 1.00 0.00 H new ATOM 0 HG1 THR A 40 13.685 -1.346 5.079 1.00 0.00 H new ATOM 0 HG21 THR A 40 12.775 0.550 3.946 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.932 1.749 3.318 1.00 0.00 H new ATOM 0 HG23 THR A 40 13.797 0.152 2.544 1.00 0.00 H new ATOM 333 N THR A 41 18.395 -0.618 4.402 1.00 0.00 N ATOM 334 CA THR A 41 19.464 -1.045 5.297 1.00 0.00 C ATOM 335 C THR A 41 20.494 0.061 5.498 1.00 0.00 C ATOM 336 O THR A 41 21.120 0.156 6.554 1.00 0.00 O ATOM 337 CB THR A 41 20.174 -2.303 4.764 1.00 0.00 C ATOM 338 OG1 THR A 41 20.648 -2.072 3.432 1.00 0.00 O ATOM 339 CG2 THR A 41 19.234 -3.499 4.775 1.00 0.00 C ATOM 0 H THR A 41 18.588 -0.771 3.412 1.00 0.00 H new ATOM 0 HA THR A 41 18.998 -1.278 6.254 1.00 0.00 H new ATOM 0 HB THR A 41 21.020 -2.520 5.416 1.00 0.00 H new ATOM 0 HG1 THR A 41 21.100 -2.876 3.101 1.00 0.00 H new ATOM 0 HG21 THR A 41 19.757 -4.376 4.394 1.00 0.00 H new ATOM 0 HG22 THR A 41 18.900 -3.690 5.795 1.00 0.00 H new ATOM 0 HG23 THR A 41 18.371 -3.289 4.144 1.00 0.00 H new ATOM 347 N THR A 42 20.661 0.895 4.479 1.00 0.00 N ATOM 348 CA THR A 42 21.613 1.997 4.538 1.00 0.00 C ATOM 349 C THR A 42 21.053 3.227 3.829 1.00 0.00 C ATOM 350 O THR A 42 21.797 4.029 3.263 1.00 0.00 O ATOM 351 CB THR A 42 22.959 1.607 3.893 1.00 0.00 C ATOM 352 OG1 THR A 42 23.288 0.254 4.229 1.00 0.00 O ATOM 353 CG2 THR A 42 24.075 2.529 4.363 1.00 0.00 C ATOM 0 H THR A 42 20.148 0.829 3.600 1.00 0.00 H new ATOM 0 HA THR A 42 21.781 2.228 5.590 1.00 0.00 H new ATOM 0 HB THR A 42 22.857 1.704 2.812 1.00 0.00 H new ATOM 0 HG1 THR A 42 24.143 0.013 3.815 1.00 0.00 H new ATOM 0 HG21 THR A 42 25.013 2.233 3.894 1.00 0.00 H new ATOM 0 HG22 THR A 42 23.839 3.556 4.086 1.00 0.00 H new ATOM 0 HG23 THR A 42 24.173 2.459 5.446 1.00 0.00 H new ATOM 361 N ALA A 43 19.731 3.366 3.871 1.00 0.00 N ATOM 362 CA ALA A 43 19.056 4.487 3.228 1.00 0.00 C ATOM 363 C ALA A 43 19.399 4.557 1.737 1.00 0.00 C ATOM 364 O ALA A 43 19.825 5.601 1.243 1.00 0.00 O ATOM 365 CB ALA A 43 19.419 5.791 3.922 1.00 0.00 C ATOM 0 H ALA A 43 19.106 2.714 4.345 1.00 0.00 H new ATOM 0 HA ALA A 43 17.981 4.331 3.317 1.00 0.00 H new ATOM 0 HB1 ALA A 43 18.908 6.619 3.431 1.00 0.00 H new ATOM 0 HB2 ALA A 43 19.113 5.744 4.967 1.00 0.00 H new ATOM 0 HB3 ALA A 43 20.497 5.945 3.866 1.00 0.00 H new ATOM 371 N PRO A 44 19.217 3.442 0.997 1.00 0.00 N ATOM 372 CA PRO A 44 19.513 3.388 -0.440 1.00 0.00 C ATOM 373 C PRO A 44 18.557 4.255 -1.255 1.00 0.00 C ATOM 374 O PRO A 44 17.472 3.814 -1.631 1.00 0.00 O ATOM 375 CB PRO A 44 19.330 1.905 -0.802 1.00 0.00 C ATOM 376 CG PRO A 44 19.299 1.182 0.503 1.00 0.00 C ATOM 377 CD PRO A 44 18.717 2.149 1.488 1.00 0.00 C ATOM 0 HA PRO A 44 20.511 3.767 -0.661 1.00 0.00 H new ATOM 0 HB2 PRO A 44 18.408 1.748 -1.361 1.00 0.00 H new ATOM 0 HB3 PRO A 44 20.147 1.549 -1.429 1.00 0.00 H new ATOM 0 HG2 PRO A 44 18.693 0.279 0.436 1.00 0.00 H new ATOM 0 HG3 PRO A 44 20.300 0.872 0.803 1.00 0.00 H new ATOM 0 HD2 PRO A 44 17.628 2.112 1.498 1.00 0.00 H new ATOM 0 HD3 PRO A 44 19.052 1.944 2.505 1.00 0.00 H new HETATM 385 N NH2 A 45 18.959 5.490 -1.530 1.00 0.00 N TER 388 NH2 A 45