USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=11 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 -80:sc= 1.24 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.48 X(o=0.76,f=1.2) USER MOD Single : A 19 LYS NZ :NH3+ -170:sc= -0.0105 (180deg=-0.121) USER MOD Single : A 26 GLN :FLIP amide:sc= -1.22 F(o=-5.4!,f=-1.2) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.121 F(o=-1.6!,f=-0.12) USER MOD Single : A 28 GLN :FLIP amide:sc= -1.38 F(o=-2.5!,f=-1.4) USER MOD Single : A 29 SER OG : rot 96:sc=0.000725 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HD1:sc= 0.0514 F(o=-1.2,f=0.051) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.142 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 18 -17.262 4.170 0.865 1.00 0.00 C HETATM 2 O ACE A 18 -17.952 3.221 1.238 1.00 0.00 O HETATM 3 CH3 ACE A 18 -17.451 5.541 1.460 1.00 0.00 C HETATM 0 H1 ACE A 18 -16.522 5.865 1.930 1.00 0.00 H new HETATM 0 H2 ACE A 18 -17.724 6.244 0.673 1.00 0.00 H new HETATM 0 H3 ACE A 18 -18.244 5.507 2.208 1.00 0.00 H new ATOM 7 N LYS A 19 -16.319 4.061 -0.067 1.00 0.00 N ATOM 8 CA LYS A 19 -16.033 2.790 -0.725 1.00 0.00 C ATOM 9 C LYS A 19 -14.757 2.884 -1.554 1.00 0.00 C ATOM 10 O LYS A 19 -13.996 1.923 -1.649 1.00 0.00 O ATOM 11 CB LYS A 19 -17.207 2.371 -1.615 1.00 0.00 C ATOM 12 CG LYS A 19 -17.513 3.356 -2.730 1.00 0.00 C ATOM 13 CD LYS A 19 -18.605 2.835 -3.650 1.00 0.00 C ATOM 14 CE LYS A 19 -18.859 3.785 -4.810 1.00 0.00 C ATOM 15 NZ LYS A 19 -19.323 5.122 -4.343 1.00 0.00 N ATOM 0 H LYS A 19 -15.740 4.838 -0.384 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.889 2.035 0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -16.989 1.397 -2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.096 2.250 -0.995 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.822 4.309 -2.300 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.608 3.545 -3.308 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -18.320 1.856 -4.036 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.525 2.698 -3.082 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.944 3.901 -5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -19.607 3.353 -5.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.646 5.682 -5.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -20.109 5.002 -3.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.539 5.617 -3.872 1.00 0.00 H new ATOM 29 N ALA A 20 -14.529 4.049 -2.150 1.00 0.00 N ATOM 30 CA ALA A 20 -13.345 4.267 -2.971 1.00 0.00 C ATOM 31 C ALA A 20 -12.142 4.634 -2.110 1.00 0.00 C ATOM 32 O ALA A 20 -11.026 4.769 -2.612 1.00 0.00 O ATOM 33 CB ALA A 20 -13.610 5.353 -4.003 1.00 0.00 C ATOM 0 H ALA A 20 -15.148 4.856 -2.080 1.00 0.00 H new ATOM 0 HA ALA A 20 -13.117 3.337 -3.491 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.717 5.505 -4.609 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -14.437 5.051 -4.645 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -13.866 6.283 -3.495 1.00 0.00 H new ATOM 39 N ALA A 21 -12.376 4.794 -0.811 1.00 0.00 N ATOM 40 CA ALA A 21 -11.310 5.146 0.120 1.00 0.00 C ATOM 41 C ALA A 21 -11.318 4.232 1.341 1.00 0.00 C ATOM 42 O ALA A 21 -10.590 4.465 2.306 1.00 0.00 O ATOM 43 CB ALA A 21 -11.444 6.600 0.548 1.00 0.00 C ATOM 0 H ALA A 21 -13.294 4.685 -0.380 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.357 5.013 -0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.642 6.850 1.243 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -11.379 7.245 -0.328 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -12.407 6.748 1.037 1.00 0.00 H new ATOM 49 N VAL A 22 -12.145 3.193 1.292 1.00 0.00 N ATOM 50 CA VAL A 22 -12.247 2.245 2.395 1.00 0.00 C ATOM 51 C VAL A 22 -11.841 0.843 1.949 1.00 0.00 C ATOM 52 O VAL A 22 -11.501 -0.007 2.772 1.00 0.00 O ATOM 53 CB VAL A 22 -13.679 2.202 2.965 1.00 0.00 C ATOM 54 CG1 VAL A 22 -13.727 1.369 4.236 1.00 0.00 C ATOM 55 CG2 VAL A 22 -14.189 3.612 3.226 1.00 0.00 C ATOM 0 H VAL A 22 -12.754 2.986 0.500 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.566 2.585 3.175 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.329 1.732 2.227 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -14.746 1.352 4.622 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -13.405 0.351 4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.064 1.806 4.983 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.201 3.564 3.628 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -13.536 4.108 3.944 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.196 4.175 2.293 1.00 0.00 H new ATOM 65 N SER A 23 -11.873 0.609 0.640 1.00 0.00 N ATOM 66 CA SER A 23 -11.506 -0.691 0.088 1.00 0.00 C ATOM 67 C SER A 23 -10.314 -0.569 -0.856 1.00 0.00 C ATOM 68 O SER A 23 -9.943 -1.531 -1.527 1.00 0.00 O ATOM 69 CB SER A 23 -12.693 -1.307 -0.656 1.00 0.00 C ATOM 70 OG SER A 23 -13.056 -0.520 -1.777 1.00 0.00 O ATOM 0 H SER A 23 -12.149 1.301 -0.057 1.00 0.00 H new ATOM 0 HA SER A 23 -11.225 -1.340 0.918 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.438 -2.315 -0.983 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.543 -1.397 0.020 1.00 0.00 H new ATOM 0 HG SER A 23 -13.594 0.243 -1.480 1.00 0.00 H new ATOM 76 N HIS A 24 -9.718 0.617 -0.900 1.00 0.00 N ATOM 77 CA HIS A 24 -8.572 0.865 -1.768 1.00 0.00 C ATOM 78 C HIS A 24 -7.313 1.169 -0.958 1.00 0.00 C ATOM 79 O HIS A 24 -6.318 1.646 -1.504 1.00 0.00 O ATOM 80 CB HIS A 24 -8.873 2.027 -2.719 1.00 0.00 C ATOM 81 CG HIS A 24 -9.810 1.673 -3.834 1.00 0.00 C ATOM 82 ND1 HIS A 24 -9.983 2.445 -4.962 1.00 0.00 N ATOM 83 CD2 HIS A 24 -10.638 0.606 -3.984 1.00 0.00 C ATOM 84 CE1 HIS A 24 -10.888 1.839 -5.743 1.00 0.00 C ATOM 85 NE2 HIS A 24 -11.315 0.718 -5.195 1.00 0.00 N ATOM 0 H HIS A 24 -10.009 1.422 -0.345 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.391 -0.040 -2.347 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.300 2.851 -2.147 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.936 2.387 -3.145 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.753 -0.201 -3.276 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.224 2.219 -6.697 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.000 0.067 -5.579 1.00 0.00 H new ATOM 93 N TRP A 25 -7.357 0.890 0.343 1.00 0.00 N ATOM 94 CA TRP A 25 -6.210 1.140 1.212 1.00 0.00 C ATOM 95 C TRP A 25 -5.402 -0.130 1.450 1.00 0.00 C ATOM 96 O TRP A 25 -4.325 -0.090 2.046 1.00 0.00 O ATOM 97 CB TRP A 25 -6.653 1.738 2.551 1.00 0.00 C ATOM 98 CG TRP A 25 -7.688 0.935 3.287 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.136 -0.325 2.997 1.00 0.00 C ATOM 100 CD2 TRP A 25 -8.401 1.353 4.453 1.00 0.00 C ATOM 101 NE1 TRP A 25 -9.082 -0.710 3.914 1.00 0.00 N ATOM 102 CE2 TRP A 25 -9.264 0.303 4.818 1.00 0.00 C ATOM 103 CE3 TRP A 25 -8.392 2.518 5.222 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -10.107 0.384 5.923 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -9.229 2.598 6.318 1.00 0.00 C ATOM 106 CH2 TRP A 25 -10.078 1.537 6.659 1.00 0.00 C ATOM 0 H TRP A 25 -8.169 0.493 0.816 1.00 0.00 H new ATOM 0 HA TRP A 25 -5.571 1.861 0.701 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.777 1.850 3.191 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -7.048 2.738 2.373 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.795 -0.928 2.168 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -9.570 -1.605 3.921 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -7.743 3.342 4.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.760 -0.434 6.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -9.229 3.493 6.922 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -10.723 1.631 7.520 1.00 0.00 H new ATOM 117 N GLN A 26 -5.927 -1.257 0.989 1.00 0.00 N ATOM 118 CA GLN A 26 -5.244 -2.533 1.146 1.00 0.00 C ATOM 119 C GLN A 26 -4.469 -2.877 -0.120 1.00 0.00 C ATOM 120 O GLN A 26 -3.545 -3.689 -0.098 1.00 0.00 O ATOM 121 CB GLN A 26 -6.245 -3.643 1.482 1.00 0.00 C ATOM 122 CG GLN A 26 -7.536 -3.582 0.680 1.00 0.00 C ATOM 123 CD GLN A 26 -7.340 -3.890 -0.794 1.00 0.00 C ATOM 124 OE1 GLN A 26 -6.311 -4.667 -1.110 1.00 0.00 O flip ATOM 125 NE2 GLN A 26 -8.103 -3.427 -1.643 1.00 0.00 N flip ATOM 0 H GLN A 26 -6.823 -1.313 0.504 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.539 -2.448 1.973 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.770 -4.609 1.312 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.487 -3.590 2.543 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.251 -4.289 1.100 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.973 -2.589 0.782 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.883 -2.834 -1.359 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.955 -3.637 -2.630 1.00 0.00 H new ATOM 134 N GLN A 27 -4.858 -2.243 -1.222 1.00 0.00 N ATOM 135 CA GLN A 27 -4.207 -2.460 -2.506 1.00 0.00 C ATOM 136 C GLN A 27 -2.935 -1.625 -2.598 1.00 0.00 C ATOM 137 O GLN A 27 -2.372 -1.439 -3.676 1.00 0.00 O ATOM 138 CB GLN A 27 -5.160 -2.092 -3.645 1.00 0.00 C ATOM 139 CG GLN A 27 -5.538 -0.619 -3.666 1.00 0.00 C ATOM 140 CD GLN A 27 -6.724 -0.329 -4.567 1.00 0.00 C ATOM 141 OE1 GLN A 27 -7.665 -1.264 -4.628 1.00 0.00 O flip ATOM 142 NE2 GLN A 27 -6.799 0.730 -5.190 1.00 0.00 N flip ATOM 0 H GLN A 27 -5.625 -1.572 -1.249 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.942 -3.514 -2.593 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.696 -2.354 -4.596 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.067 -2.691 -3.558 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.770 -0.294 -2.652 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.682 -0.034 -4.001 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.052 1.421 -5.114 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.608 0.917 -5.783 1.00 0.00 H new ATOM 151 N GLN A 28 -2.491 -1.129 -1.447 1.00 0.00 N ATOM 152 CA GLN A 28 -1.296 -0.303 -1.368 1.00 0.00 C ATOM 153 C GLN A 28 -0.391 -0.779 -0.236 1.00 0.00 C ATOM 154 O GLN A 28 0.834 -0.671 -0.316 1.00 0.00 O ATOM 155 CB GLN A 28 -1.694 1.153 -1.129 1.00 0.00 C ATOM 156 CG GLN A 28 -2.525 1.342 0.130 1.00 0.00 C ATOM 157 CD GLN A 28 -2.892 2.791 0.388 1.00 0.00 C ATOM 158 OE1 GLN A 28 -4.061 3.201 -0.090 1.00 0.00 O flip ATOM 159 NE2 GLN A 28 -2.138 3.531 1.020 1.00 0.00 N flip ATOM 0 H GLN A 28 -2.948 -1.288 -0.549 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.752 -0.384 -2.309 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.794 1.763 -1.059 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.258 1.515 -1.988 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.437 0.751 0.048 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.971 0.956 0.985 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.248 3.175 1.369 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.403 4.500 1.194 1.00 0.00 H new ATOM 168 N SER A 29 -1.008 -1.305 0.816 1.00 0.00 N ATOM 169 CA SER A 29 -0.275 -1.790 1.979 1.00 0.00 C ATOM 170 C SER A 29 0.182 -3.235 1.792 1.00 0.00 C ATOM 171 O SER A 29 0.643 -3.873 2.738 1.00 0.00 O ATOM 172 CB SER A 29 -1.145 -1.672 3.231 1.00 0.00 C ATOM 173 OG SER A 29 -1.374 -0.314 3.566 1.00 0.00 O ATOM 0 H SER A 29 -2.020 -1.407 0.887 1.00 0.00 H new ATOM 0 HA SER A 29 0.615 -1.172 2.096 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.098 -2.175 3.064 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.659 -2.179 4.065 1.00 0.00 H new ATOM 0 HG SER A 29 -2.235 -0.026 3.196 1.00 0.00 H new ATOM 179 N TYR A 30 0.056 -3.746 0.569 1.00 0.00 N ATOM 180 CA TYR A 30 0.471 -5.113 0.274 1.00 0.00 C ATOM 181 C TYR A 30 1.629 -5.119 -0.718 1.00 0.00 C ATOM 182 O TYR A 30 2.231 -6.159 -0.983 1.00 0.00 O ATOM 183 CB TYR A 30 -0.705 -5.931 -0.276 1.00 0.00 C ATOM 184 CG TYR A 30 -0.895 -5.805 -1.773 1.00 0.00 C ATOM 185 CD1 TYR A 30 -1.516 -4.692 -2.324 1.00 0.00 C ATOM 186 CD2 TYR A 30 -0.450 -6.801 -2.634 1.00 0.00 C ATOM 187 CE1 TYR A 30 -1.691 -4.574 -3.690 1.00 0.00 C ATOM 188 CE2 TYR A 30 -0.619 -6.691 -4.002 1.00 0.00 C ATOM 189 CZ TYR A 30 -1.240 -5.576 -4.525 1.00 0.00 C ATOM 190 OH TYR A 30 -1.410 -5.462 -5.886 1.00 0.00 O ATOM 0 H TYR A 30 -0.327 -3.237 -0.228 1.00 0.00 H new ATOM 0 HA TYR A 30 0.807 -5.574 1.203 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.552 -6.981 -0.026 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.620 -5.614 0.224 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.868 -3.905 -1.674 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.036 -7.676 -2.228 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -2.178 -3.702 -4.102 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -0.267 -7.474 -4.657 1.00 0.00 H new ATOM 0 HH TYR A 30 -1.036 -6.252 -6.330 1.00 0.00 H new ATOM 200 N LEU A 31 1.933 -3.946 -1.266 1.00 0.00 N ATOM 201 CA LEU A 31 3.021 -3.805 -2.228 1.00 0.00 C ATOM 202 C LEU A 31 4.369 -3.928 -1.531 1.00 0.00 C ATOM 203 O LEU A 31 5.409 -4.045 -2.180 1.00 0.00 O ATOM 204 CB LEU A 31 2.927 -2.456 -2.947 1.00 0.00 C ATOM 205 CG LEU A 31 1.614 -2.204 -3.691 1.00 0.00 C ATOM 206 CD1 LEU A 31 1.584 -0.790 -4.251 1.00 0.00 C ATOM 207 CD2 LEU A 31 1.427 -3.222 -4.806 1.00 0.00 C ATOM 0 H LEU A 31 1.440 -3.077 -1.059 1.00 0.00 H new ATOM 0 HA LEU A 31 2.932 -4.604 -2.964 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.069 -1.661 -2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.749 -2.384 -3.659 1.00 0.00 H new ATOM 0 HG LEU A 31 0.791 -2.314 -2.984 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.643 -0.627 -4.777 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.672 -0.073 -3.434 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.415 -0.655 -4.943 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.488 -3.026 -5.323 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.254 -3.144 -5.512 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.405 -4.226 -4.382 1.00 0.00 H new ATOM 219 N ASP A 32 4.340 -3.898 -0.205 1.00 0.00 N ATOM 220 CA ASP A 32 5.554 -4.007 0.592 1.00 0.00 C ATOM 221 C ASP A 32 6.084 -5.438 0.575 1.00 0.00 C ATOM 222 O ASP A 32 7.077 -5.731 -0.089 1.00 0.00 O ATOM 223 CB ASP A 32 5.284 -3.567 2.032 1.00 0.00 C ATOM 224 CG ASP A 32 6.527 -3.624 2.898 1.00 0.00 C ATOM 225 OD1 ASP A 32 6.861 -4.725 3.385 1.00 0.00 O ATOM 226 OD2 ASP A 32 7.169 -2.569 3.087 1.00 0.00 O ATOM 0 H ASP A 32 3.485 -3.799 0.343 1.00 0.00 H new ATOM 0 HA ASP A 32 6.309 -3.352 0.156 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.892 -2.550 2.031 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.513 -4.205 2.465 1.00 0.00 H new HETATM 231 N SEP A 33 5.407 -6.320 1.309 1.00 0.00 N HETATM 232 CA SEP A 33 5.795 -7.728 1.390 1.00 0.00 C HETATM 233 CB SEP A 33 5.712 -8.385 0.009 1.00 0.00 C HETATM 234 OG SEP A 33 6.603 -9.502 -0.063 1.00 0.00 O HETATM 235 C SEP A 33 7.198 -7.885 1.973 1.00 0.00 C HETATM 236 O SEP A 33 7.355 -8.172 3.160 1.00 0.00 O HETATM 237 P SEP A 33 6.262 -10.736 -1.024 1.00 0.00 P HETATM 238 O1P SEP A 33 7.642 -11.445 -1.324 1.00 0.00 O HETATM 239 O2P SEP A 33 5.605 -10.102 -2.313 1.00 0.00 O HETATM 240 O3P SEP A 33 5.265 -11.649 -0.207 1.00 0.00 O HETATM 0 HB3 SEP A 33 4.691 -8.713 -0.185 1.00 0.00 H new HETATM 0 HB2 SEP A 33 5.966 -7.658 -0.763 1.00 0.00 H new HETATM 0 HA SEP A 33 5.097 -8.230 2.060 1.00 0.00 H new ATOM 245 N GLY A 34 8.215 -7.695 1.136 1.00 0.00 N ATOM 246 CA GLY A 34 9.586 -7.820 1.593 1.00 0.00 C ATOM 247 C GLY A 34 10.373 -6.540 1.411 1.00 0.00 C ATOM 248 O GLY A 34 11.262 -6.233 2.206 1.00 0.00 O ATOM 0 H GLY A 34 8.113 -7.457 0.150 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.591 -8.100 2.646 1.00 0.00 H new ATOM 0 HA3 GLY A 34 10.076 -8.626 1.047 1.00 0.00 H new ATOM 252 N ILE A 35 10.047 -5.792 0.364 1.00 0.00 N ATOM 253 CA ILE A 35 10.725 -4.535 0.083 1.00 0.00 C ATOM 254 C ILE A 35 9.786 -3.351 0.261 1.00 0.00 C ATOM 255 O ILE A 35 8.679 -3.329 -0.279 1.00 0.00 O ATOM 256 CB ILE A 35 11.314 -4.510 -1.340 1.00 0.00 C ATOM 257 CG1 ILE A 35 10.277 -4.989 -2.359 1.00 0.00 C ATOM 258 CG2 ILE A 35 12.568 -5.367 -1.400 1.00 0.00 C ATOM 259 CD1 ILE A 35 10.719 -4.824 -3.798 1.00 0.00 C ATOM 0 H ILE A 35 9.316 -6.035 -0.305 1.00 0.00 H new ATOM 0 HA ILE A 35 11.543 -4.454 0.799 1.00 0.00 H new ATOM 0 HB ILE A 35 11.584 -3.484 -1.591 1.00 0.00 H new ATOM 0 HG12 ILE A 35 10.057 -6.040 -2.174 1.00 0.00 H new ATOM 0 HG13 ILE A 35 9.349 -4.437 -2.207 1.00 0.00 H new ATOM 0 HG21 ILE A 35 12.977 -5.343 -2.410 1.00 0.00 H new ATOM 0 HG22 ILE A 35 13.308 -4.979 -0.700 1.00 0.00 H new ATOM 0 HG23 ILE A 35 12.320 -6.394 -1.133 1.00 0.00 H new ATOM 0 HD11 ILE A 35 9.934 -5.184 -4.463 1.00 0.00 H new ATOM 0 HD12 ILE A 35 10.911 -3.771 -4.001 1.00 0.00 H new ATOM 0 HD13 ILE A 35 11.630 -5.398 -3.967 1.00 0.00 H new ATOM 271 N HIS A 36 10.242 -2.369 1.026 1.00 0.00 N ATOM 272 CA HIS A 36 9.459 -1.170 1.296 1.00 0.00 C ATOM 273 C HIS A 36 9.370 -0.281 0.058 1.00 0.00 C ATOM 274 O HIS A 36 8.786 0.802 0.104 1.00 0.00 O ATOM 275 CB HIS A 36 10.082 -0.384 2.453 1.00 0.00 C ATOM 276 CG HIS A 36 10.362 -1.216 3.666 1.00 0.00 C ATOM 277 ND1 HIS A 36 11.232 -2.246 3.840 1.00 0.00 N flip ATOM 278 CD2 HIS A 36 9.737 -1.040 4.880 1.00 0.00 C flip ATOM 279 CE1 HIS A 36 11.144 -2.702 5.152 1.00 0.00 C flip ATOM 280 NE2 HIS A 36 10.233 -1.944 5.734 1.00 0.00 N flip ATOM 0 H HIS A 36 11.158 -2.380 1.474 1.00 0.00 H new ATOM 0 HA HIS A 36 8.451 -1.481 1.570 1.00 0.00 H new ATOM 0 HB2 HIS A 36 11.013 0.070 2.112 1.00 0.00 H new ATOM 0 HB3 HIS A 36 9.412 0.431 2.729 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.980 -0.303 5.104 1.00 0.00 H new ATOM 0 HE1 HIS A 36 11.705 -3.509 5.601 1.00 0.00 H new ATOM 0 HE2 HIS A 36 9.944 -2.035 6.708 1.00 0.00 H new HETATM 288 N SEP A 37 9.954 -0.747 -1.045 1.00 0.00 N HETATM 289 CA SEP A 37 9.946 0.003 -2.299 1.00 0.00 C HETATM 290 CB SEP A 37 8.512 0.222 -2.786 1.00 0.00 C HETATM 291 OG SEP A 37 8.520 0.789 -4.099 1.00 0.00 O HETATM 292 C SEP A 37 10.654 1.345 -2.132 1.00 0.00 C HETATM 293 O SEP A 37 10.521 2.238 -2.969 1.00 0.00 O HETATM 294 P SEP A 37 7.639 2.086 -4.416 1.00 0.00 P HETATM 295 O1P SEP A 37 7.834 3.052 -3.180 1.00 0.00 O HETATM 296 O2P SEP A 37 6.154 1.566 -4.561 1.00 0.00 O HETATM 297 O3P SEP A 37 8.222 2.679 -5.758 1.00 0.00 O HETATM 0 HB3 SEP A 37 7.974 -0.726 -2.794 1.00 0.00 H new HETATM 0 HB2 SEP A 37 7.983 0.883 -2.099 1.00 0.00 H new HETATM 0 HA SEP A 37 10.484 -0.582 -3.045 1.00 0.00 H new ATOM 302 N GLY A 38 11.410 1.475 -1.046 1.00 0.00 N ATOM 303 CA GLY A 38 12.133 2.706 -0.785 1.00 0.00 C ATOM 304 C GLY A 38 13.607 2.589 -1.115 1.00 0.00 C ATOM 305 O GLY A 38 14.374 3.529 -0.906 1.00 0.00 O ATOM 0 H GLY A 38 11.535 0.748 -0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 38 11.695 3.513 -1.372 1.00 0.00 H new ATOM 0 HA3 GLY A 38 12.018 2.976 0.265 1.00 0.00 H new ATOM 309 N ALA A 39 14.006 1.428 -1.628 1.00 0.00 N ATOM 310 CA ALA A 39 15.398 1.189 -1.989 1.00 0.00 C ATOM 311 C ALA A 39 15.712 1.745 -3.374 1.00 0.00 C ATOM 312 O ALA A 39 16.757 1.445 -3.952 1.00 0.00 O ATOM 313 CB ALA A 39 15.708 -0.299 -1.932 1.00 0.00 C ATOM 0 H ALA A 39 13.384 0.639 -1.803 1.00 0.00 H new ATOM 0 HA ALA A 39 16.029 1.709 -1.268 1.00 0.00 H new ATOM 0 HB1 ALA A 39 16.751 -0.464 -2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 39 15.533 -0.669 -0.922 1.00 0.00 H new ATOM 0 HB3 ALA A 39 15.062 -0.832 -2.630 1.00 0.00 H new ATOM 319 N THR A 40 14.801 2.560 -3.900 1.00 0.00 N ATOM 320 CA THR A 40 14.982 3.162 -5.216 1.00 0.00 C ATOM 321 C THR A 40 15.180 4.669 -5.101 1.00 0.00 C ATOM 322 O THR A 40 16.114 5.230 -5.675 1.00 0.00 O ATOM 323 CB THR A 40 13.774 2.882 -6.132 1.00 0.00 C ATOM 324 OG1 THR A 40 13.542 1.470 -6.215 1.00 0.00 O ATOM 325 CG2 THR A 40 14.006 3.444 -7.526 1.00 0.00 C ATOM 0 H THR A 40 13.931 2.818 -3.434 1.00 0.00 H new ATOM 0 HA THR A 40 15.872 2.711 -5.655 1.00 0.00 H new ATOM 0 HB THR A 40 12.900 3.372 -5.703 1.00 0.00 H new ATOM 0 HG1 THR A 40 12.772 1.299 -6.797 1.00 0.00 H new ATOM 0 HG21 THR A 40 13.139 3.233 -8.152 1.00 0.00 H new ATOM 0 HG22 THR A 40 14.155 4.522 -7.464 1.00 0.00 H new ATOM 0 HG23 THR A 40 14.891 2.980 -7.963 1.00 0.00 H new ATOM 333 N THR A 41 14.293 5.317 -4.355 1.00 0.00 N ATOM 334 CA THR A 41 14.363 6.759 -4.156 1.00 0.00 C ATOM 335 C THR A 41 13.765 7.137 -2.804 1.00 0.00 C ATOM 336 O THR A 41 13.189 8.214 -2.643 1.00 0.00 O ATOM 337 CB THR A 41 13.617 7.513 -5.275 1.00 0.00 C ATOM 338 OG1 THR A 41 13.880 6.896 -6.541 1.00 0.00 O ATOM 339 CG2 THR A 41 14.045 8.973 -5.327 1.00 0.00 C ATOM 0 H THR A 41 13.514 4.864 -3.876 1.00 0.00 H new ATOM 0 HA THR A 41 15.414 7.047 -4.183 1.00 0.00 H new ATOM 0 HB THR A 41 12.550 7.469 -5.059 1.00 0.00 H new ATOM 0 HG1 THR A 41 13.401 7.380 -7.246 1.00 0.00 H new ATOM 0 HG21 THR A 41 13.504 9.482 -6.125 1.00 0.00 H new ATOM 0 HG22 THR A 41 13.822 9.452 -4.374 1.00 0.00 H new ATOM 0 HG23 THR A 41 15.116 9.031 -5.520 1.00 0.00 H new ATOM 347 N THR A 42 13.910 6.238 -1.831 1.00 0.00 N ATOM 348 CA THR A 42 13.384 6.461 -0.489 1.00 0.00 C ATOM 349 C THR A 42 11.858 6.527 -0.514 1.00 0.00 C ATOM 350 O THR A 42 11.224 6.908 0.471 1.00 0.00 O ATOM 351 CB THR A 42 13.943 7.757 0.132 1.00 0.00 C ATOM 352 OG1 THR A 42 15.330 7.898 -0.202 1.00 0.00 O ATOM 353 CG2 THR A 42 13.785 7.750 1.646 1.00 0.00 C ATOM 0 H THR A 42 14.390 5.346 -1.950 1.00 0.00 H new ATOM 0 HA THR A 42 13.702 5.619 0.126 1.00 0.00 H new ATOM 0 HB THR A 42 13.379 8.598 -0.272 1.00 0.00 H new ATOM 0 HG1 THR A 42 15.679 8.724 0.194 1.00 0.00 H new ATOM 0 HG21 THR A 42 14.187 8.675 2.058 1.00 0.00 H new ATOM 0 HG22 THR A 42 12.728 7.668 1.901 1.00 0.00 H new ATOM 0 HG23 THR A 42 14.326 6.901 2.064 1.00 0.00 H new ATOM 361 N ALA A 43 11.279 6.141 -1.648 1.00 0.00 N ATOM 362 CA ALA A 43 9.829 6.153 -1.816 1.00 0.00 C ATOM 363 C ALA A 43 9.239 7.513 -1.444 1.00 0.00 C ATOM 364 O ALA A 43 8.672 7.677 -0.364 1.00 0.00 O ATOM 365 CB ALA A 43 9.190 5.052 -0.981 1.00 0.00 C ATOM 0 H ALA A 43 11.794 5.815 -2.466 1.00 0.00 H new ATOM 0 HA ALA A 43 9.611 5.969 -2.868 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.109 5.074 -1.117 1.00 0.00 H new ATOM 0 HB2 ALA A 43 9.576 4.084 -1.299 1.00 0.00 H new ATOM 0 HB3 ALA A 43 9.427 5.209 0.071 1.00 0.00 H new ATOM 371 N PRO A 44 9.373 8.513 -2.337 1.00 0.00 N ATOM 372 CA PRO A 44 8.847 9.859 -2.093 1.00 0.00 C ATOM 373 C PRO A 44 7.320 9.898 -2.115 1.00 0.00 C ATOM 374 O PRO A 44 6.675 9.858 -1.067 1.00 0.00 O ATOM 375 CB PRO A 44 9.429 10.687 -3.243 1.00 0.00 C ATOM 376 CG PRO A 44 9.695 9.702 -4.327 1.00 0.00 C ATOM 377 CD PRO A 44 10.052 8.412 -3.644 1.00 0.00 C ATOM 0 HA PRO A 44 9.123 10.232 -1.107 1.00 0.00 H new ATOM 0 HB2 PRO A 44 8.729 11.456 -3.570 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.343 11.197 -2.939 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.818 9.576 -4.962 1.00 0.00 H new ATOM 0 HG3 PRO A 44 10.508 10.040 -4.969 1.00 0.00 H new ATOM 0 HD2 PRO A 44 9.704 7.548 -4.211 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.131 8.304 -3.528 1.00 0.00 H new HETATM 385 N NH2 A 45 6.737 9.976 -3.307 1.00 0.00 N TER 388 NH2 A 45