USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 227 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 31 ASN :FLIP amide:sc= -1.17 F(o=-3.1!,f=-0.31) USER MOD Set 1.2: A 34 THR OG1 : rot 87:sc= 0.857 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -59:sc= -1.43! USER MOD Single : A 20 HIS : no HD1:sc= -1.1 X(o=-1.1,f=-0.69) USER MOD Single : A 21 LYS NZ :NH3+ -165:sc= -0.0576 (180deg=-0.284) USER MOD Single : A 22 SER OG : rot -90:sc= -1.77 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -150:sc= 0.416 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -22:sc= 0.83 USER MOD Single : A 35 LYS NZ :NH3+ 168:sc= -0.0895 (180deg=-0.397) USER MOD Single : A 36 GLN : amide:sc= -1.48! X(o=-1.5!,f=-1.1) USER MOD Single : A 37 SER OG : rot -146:sc= 0.617 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 12 N MET A 16 -9.065 -4.594 -2.999 1.00 0.00 N ATOM 13 CA MET A 16 -9.122 -3.140 -3.024 1.00 0.00 C ATOM 14 C MET A 16 -7.795 -2.552 -2.546 1.00 0.00 C ATOM 15 O MET A 16 -7.757 -1.771 -1.595 1.00 0.00 O ATOM 16 CB MET A 16 -10.271 -2.641 -2.145 1.00 0.00 C ATOM 17 CG MET A 16 -11.638 -3.149 -2.575 1.00 0.00 C ATOM 18 SD MET A 16 -12.085 -2.624 -4.240 1.00 0.00 S ATOM 19 CE MET A 16 -13.760 -3.252 -4.356 1.00 0.00 C ATOM 0 HA MET A 16 -9.300 -2.813 -4.049 1.00 0.00 H new ATOM 0 HB2 MET A 16 -10.087 -2.947 -1.115 1.00 0.00 H new ATOM 0 HB3 MET A 16 -10.278 -1.551 -2.157 1.00 0.00 H new ATOM 0 HG2 MET A 16 -11.648 -4.238 -2.527 1.00 0.00 H new ATOM 0 HG3 MET A 16 -12.391 -2.793 -1.872 1.00 0.00 H new ATOM 0 HE1 MET A 16 -14.174 -3.005 -5.334 1.00 0.00 H new ATOM 0 HE2 MET A 16 -13.752 -4.334 -4.228 1.00 0.00 H new ATOM 0 HE3 MET A 16 -14.373 -2.799 -3.577 1.00 0.00 H new ATOM 29 N TRP A 17 -6.711 -2.936 -3.214 1.00 0.00 N ATOM 30 CA TRP A 17 -5.377 -2.453 -2.857 1.00 0.00 C ATOM 31 C TRP A 17 -4.630 -1.928 -4.080 1.00 0.00 C ATOM 32 O TRP A 17 -4.909 -2.325 -5.212 1.00 0.00 O ATOM 33 CB TRP A 17 -4.553 -3.576 -2.221 1.00 0.00 C ATOM 34 CG TRP A 17 -4.995 -3.960 -0.842 1.00 0.00 C ATOM 35 CD1 TRP A 17 -5.899 -4.929 -0.509 1.00 0.00 C ATOM 36 CD2 TRP A 17 -4.539 -3.395 0.393 1.00 0.00 C ATOM 37 NE1 TRP A 17 -6.038 -4.994 0.856 1.00 0.00 N ATOM 38 CE2 TRP A 17 -5.213 -4.065 1.432 1.00 0.00 C ATOM 39 CE3 TRP A 17 -3.628 -2.388 0.722 1.00 0.00 C ATOM 40 CZ2 TRP A 17 -5.004 -3.759 2.774 1.00 0.00 C ATOM 41 CZ3 TRP A 17 -3.422 -2.086 2.054 1.00 0.00 C ATOM 42 CH2 TRP A 17 -4.106 -2.771 3.065 1.00 0.00 C ATOM 0 H TRP A 17 -6.728 -3.580 -4.005 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.508 -1.639 -2.144 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -4.602 -4.455 -2.863 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.508 -3.267 -2.182 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -6.427 -5.552 -1.215 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -6.656 -5.631 1.359 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.094 -1.855 -0.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.532 -4.283 3.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.721 -1.308 2.320 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -3.920 -2.513 4.097 1.00 0.00 H new ATOM 53 N THR A 18 -3.682 -1.029 -3.835 1.00 0.00 N ATOM 54 CA THR A 18 -2.862 -0.463 -4.900 1.00 0.00 C ATOM 55 C THR A 18 -1.384 -0.577 -4.535 1.00 0.00 C ATOM 56 O THR A 18 -1.012 -0.388 -3.376 1.00 0.00 O ATOM 57 CB THR A 18 -3.214 1.011 -5.173 1.00 0.00 C ATOM 58 OG1 THR A 18 -3.029 1.789 -3.986 1.00 0.00 O ATOM 59 CG2 THR A 18 -4.651 1.143 -5.653 1.00 0.00 C ATOM 0 H THR A 18 -3.462 -0.676 -2.904 1.00 0.00 H new ATOM 0 HA THR A 18 -3.065 -1.030 -5.808 1.00 0.00 H new ATOM 0 HB THR A 18 -2.550 1.381 -5.954 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.598 1.435 -3.271 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.877 2.193 -5.840 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.781 0.575 -6.574 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.326 0.756 -4.890 1.00 0.00 H new ATOM 67 N GLU A 19 -0.546 -0.883 -5.520 1.00 0.00 N ATOM 68 CA GLU A 19 0.883 -1.044 -5.276 1.00 0.00 C ATOM 69 C GLU A 19 1.690 0.152 -5.776 1.00 0.00 C ATOM 70 O GLU A 19 1.562 0.567 -6.928 1.00 0.00 O ATOM 71 CB GLU A 19 1.391 -2.327 -5.939 1.00 0.00 C ATOM 72 CG GLU A 19 2.844 -2.642 -5.624 1.00 0.00 C ATOM 73 CD GLU A 19 3.323 -3.918 -6.288 1.00 0.00 C ATOM 74 OE1 GLU A 19 3.113 -5.004 -5.706 1.00 0.00 O ATOM 75 OE2 GLU A 19 3.909 -3.833 -7.387 1.00 0.00 O ATOM 0 H GLU A 19 -0.829 -1.024 -6.490 1.00 0.00 H new ATOM 0 HA GLU A 19 1.022 -1.109 -4.197 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.769 -3.163 -5.618 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.273 -2.239 -7.019 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.470 -1.811 -5.949 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.967 -2.731 -4.545 1.00 0.00 H new ATOM 82 N HIS A 20 2.521 0.696 -4.890 1.00 0.00 N ATOM 83 CA HIS A 20 3.377 1.834 -5.214 1.00 0.00 C ATOM 84 C HIS A 20 4.683 1.742 -4.429 1.00 0.00 C ATOM 85 O HIS A 20 4.830 0.881 -3.560 1.00 0.00 O ATOM 86 CB HIS A 20 2.660 3.151 -4.909 1.00 0.00 C ATOM 87 CG HIS A 20 1.518 3.438 -5.835 1.00 0.00 C ATOM 88 ND1 HIS A 20 1.673 4.101 -7.036 1.00 0.00 N ATOM 89 CD2 HIS A 20 0.200 3.147 -5.735 1.00 0.00 C ATOM 90 CE1 HIS A 20 0.498 4.204 -7.633 1.00 0.00 C ATOM 91 NE2 HIS A 20 -0.411 3.634 -6.865 1.00 0.00 N ATOM 0 H HIS A 20 2.620 0.362 -3.931 1.00 0.00 H new ATOM 0 HA HIS A 20 3.604 1.810 -6.280 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.289 3.125 -3.884 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.379 3.969 -4.967 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.282 2.629 -4.919 1.00 0.00 H new ATOM 0 HE1 HIS A 20 0.313 4.675 -8.587 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.407 3.566 -7.076 1.00 0.00 H new ATOM 100 N LYS A 21 5.631 2.625 -4.729 1.00 0.00 N ATOM 101 CA LYS A 21 6.921 2.594 -4.044 1.00 0.00 C ATOM 102 C LYS A 21 7.258 3.922 -3.360 1.00 0.00 C ATOM 103 O LYS A 21 7.151 4.994 -3.958 1.00 0.00 O ATOM 104 CB LYS A 21 8.034 2.198 -5.031 1.00 0.00 C ATOM 105 CG LYS A 21 9.081 3.276 -5.269 1.00 0.00 C ATOM 106 CD LYS A 21 10.102 2.846 -6.310 1.00 0.00 C ATOM 107 CE LYS A 21 11.130 3.937 -6.565 1.00 0.00 C ATOM 108 NZ LYS A 21 10.499 5.190 -7.065 1.00 0.00 N ATOM 0 H LYS A 21 5.535 3.360 -5.430 1.00 0.00 H new ATOM 0 HA LYS A 21 6.850 1.844 -3.256 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.531 1.303 -4.658 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.579 1.935 -5.986 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.591 4.193 -5.596 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.590 3.503 -4.332 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.607 1.940 -5.974 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.592 2.600 -7.241 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.673 4.147 -5.643 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.861 3.584 -7.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.231 5.812 -7.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.803 4.958 -7.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.022 5.676 -6.279 1.00 0.00 H new ATOM 122 N SER A 22 7.650 3.828 -2.088 1.00 0.00 N ATOM 123 CA SER A 22 8.046 4.992 -1.308 1.00 0.00 C ATOM 124 C SER A 22 9.247 5.679 -1.950 1.00 0.00 C ATOM 125 O SER A 22 10.108 5.002 -2.522 1.00 0.00 O ATOM 126 CB SER A 22 8.401 4.571 0.118 1.00 0.00 C ATOM 127 OG SER A 22 8.851 5.677 0.883 1.00 0.00 O ATOM 0 H SER A 22 7.700 2.947 -1.576 1.00 0.00 H new ATOM 0 HA SER A 22 7.210 5.691 -1.281 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.529 4.126 0.596 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.176 3.805 0.091 1.00 0.00 H new ATOM 0 HG SER A 22 9.823 5.762 0.795 1.00 0.00 H new ATOM 133 N PRO A 23 9.345 7.018 -1.820 1.00 0.00 N ATOM 134 CA PRO A 23 10.432 7.804 -2.427 1.00 0.00 C ATOM 135 C PRO A 23 11.817 7.228 -2.157 1.00 0.00 C ATOM 136 O PRO A 23 12.577 6.966 -3.089 1.00 0.00 O ATOM 137 CB PRO A 23 10.280 9.178 -1.769 1.00 0.00 C ATOM 138 CG PRO A 23 8.835 9.264 -1.424 1.00 0.00 C ATOM 139 CD PRO A 23 8.430 7.872 -1.033 1.00 0.00 C ATOM 0 HA PRO A 23 10.356 7.819 -3.514 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.907 9.265 -0.881 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.575 9.979 -2.447 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.668 9.965 -0.606 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.250 9.619 -2.272 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.546 7.705 0.038 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.386 7.674 -1.276 1.00 0.00 H new ATOM 147 N ASP A 24 12.140 7.031 -0.881 1.00 0.00 N ATOM 148 CA ASP A 24 13.439 6.486 -0.493 1.00 0.00 C ATOM 149 C ASP A 24 13.760 5.218 -1.281 1.00 0.00 C ATOM 150 O ASP A 24 14.925 4.847 -1.437 1.00 0.00 O ATOM 151 CB ASP A 24 13.468 6.191 1.007 1.00 0.00 C ATOM 152 CG ASP A 24 14.800 5.631 1.461 1.00 0.00 C ATOM 153 OD1 ASP A 24 15.784 6.399 1.506 1.00 0.00 O ATOM 154 OD2 ASP A 24 14.862 4.423 1.773 1.00 0.00 O ATOM 0 H ASP A 24 11.520 7.240 -0.098 1.00 0.00 H new ATOM 0 HA ASP A 24 14.198 7.234 -0.722 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.255 7.107 1.559 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.677 5.481 1.250 1.00 0.00 H new ATOM 159 N GLY A 25 12.718 4.560 -1.773 1.00 0.00 N ATOM 160 CA GLY A 25 12.897 3.344 -2.542 1.00 0.00 C ATOM 161 C GLY A 25 12.323 2.130 -1.846 1.00 0.00 C ATOM 162 O GLY A 25 12.940 1.065 -1.834 1.00 0.00 O ATOM 0 H GLY A 25 11.747 4.849 -1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.421 3.460 -3.516 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.960 3.186 -2.724 1.00 0.00 H new ATOM 166 N ARG A 26 11.137 2.288 -1.266 1.00 0.00 N ATOM 167 CA ARG A 26 10.483 1.184 -0.569 1.00 0.00 C ATOM 168 C ARG A 26 9.209 0.777 -1.291 1.00 0.00 C ATOM 169 O ARG A 26 8.735 1.491 -2.165 1.00 0.00 O ATOM 170 CB ARG A 26 10.156 1.564 0.873 1.00 0.00 C ATOM 171 CG ARG A 26 11.361 1.563 1.790 1.00 0.00 C ATOM 172 CD ARG A 26 12.073 2.905 1.786 1.00 0.00 C ATOM 173 NE ARG A 26 11.247 3.963 2.363 1.00 0.00 N ATOM 174 CZ ARG A 26 11.624 4.714 3.395 1.00 0.00 C ATOM 175 NH1 ARG A 26 12.811 4.529 3.958 1.00 0.00 N ATOM 176 NH2 ARG A 26 10.814 5.654 3.863 1.00 0.00 N ATOM 0 H ARG A 26 10.612 3.162 -1.264 1.00 0.00 H new ATOM 0 HA ARG A 26 11.174 0.341 -0.560 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.702 2.555 0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.413 0.869 1.263 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.045 1.322 2.805 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.055 0.782 1.478 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.003 2.824 2.348 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.341 3.171 0.763 1.00 0.00 H new ATOM 0 HE ARG A 26 10.330 4.136 1.952 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.439 3.809 3.600 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.096 5.107 4.749 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.901 5.802 3.432 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.104 6.229 4.654 1.00 0.00 H new ATOM 190 N THR A 27 8.673 -0.385 -0.943 1.00 0.00 N ATOM 191 CA THR A 27 7.442 -0.864 -1.554 1.00 0.00 C ATOM 192 C THR A 27 6.280 -0.723 -0.578 1.00 0.00 C ATOM 193 O THR A 27 6.145 -1.513 0.357 1.00 0.00 O ATOM 194 CB THR A 27 7.564 -2.336 -1.994 1.00 0.00 C ATOM 195 OG1 THR A 27 8.654 -2.484 -2.911 1.00 0.00 O ATOM 196 CG2 THR A 27 6.279 -2.817 -2.651 1.00 0.00 C ATOM 0 H THR A 27 9.070 -1.011 -0.243 1.00 0.00 H new ATOM 0 HA THR A 27 7.256 -0.255 -2.439 1.00 0.00 H new ATOM 0 HB THR A 27 7.748 -2.941 -1.106 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.726 -3.422 -3.185 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.392 -3.859 -2.952 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.454 -2.731 -1.943 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.069 -2.206 -3.529 1.00 0.00 H new ATOM 204 N TYR A 28 5.437 0.283 -0.802 1.00 0.00 N ATOM 205 CA TYR A 28 4.295 0.525 0.073 1.00 0.00 C ATOM 206 C TYR A 28 2.987 0.268 -0.665 1.00 0.00 C ATOM 207 O TYR A 28 2.958 0.198 -1.895 1.00 0.00 O ATOM 208 CB TYR A 28 4.333 1.955 0.627 1.00 0.00 C ATOM 209 CG TYR A 28 3.756 3.009 -0.298 1.00 0.00 C ATOM 210 CD1 TYR A 28 4.514 3.547 -1.331 1.00 0.00 C ATOM 211 CD2 TYR A 28 2.457 3.473 -0.128 1.00 0.00 C ATOM 212 CE1 TYR A 28 3.990 4.517 -2.169 1.00 0.00 C ATOM 213 CE2 TYR A 28 1.927 4.441 -0.960 1.00 0.00 C ATOM 214 CZ TYR A 28 2.698 4.960 -1.979 1.00 0.00 C ATOM 215 OH TYR A 28 2.174 5.927 -2.813 1.00 0.00 O ATOM 0 H TYR A 28 5.523 0.940 -1.578 1.00 0.00 H new ATOM 0 HA TYR A 28 4.354 -0.168 0.912 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.786 1.980 1.569 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.367 2.215 0.852 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.527 3.204 -1.483 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.850 3.070 0.669 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.591 4.925 -2.968 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.915 4.789 -0.813 1.00 0.00 H new ATOM 0 HH TYR A 28 1.514 6.460 -2.322 1.00 0.00 H new ATOM 225 N TYR A 29 1.905 0.127 0.091 1.00 0.00 N ATOM 226 CA TYR A 29 0.598 -0.134 -0.500 1.00 0.00 C ATOM 227 C TYR A 29 -0.450 0.831 0.036 1.00 0.00 C ATOM 228 O TYR A 29 -0.309 1.374 1.131 1.00 0.00 O ATOM 229 CB TYR A 29 0.173 -1.578 -0.225 1.00 0.00 C ATOM 230 CG TYR A 29 1.129 -2.604 -0.790 1.00 0.00 C ATOM 231 CD1 TYR A 29 2.296 -2.941 -0.113 1.00 0.00 C ATOM 232 CD2 TYR A 29 0.868 -3.237 -1.998 1.00 0.00 C ATOM 233 CE1 TYR A 29 3.174 -3.876 -0.627 1.00 0.00 C ATOM 234 CE2 TYR A 29 1.740 -4.173 -2.518 1.00 0.00 C ATOM 235 CZ TYR A 29 2.892 -4.490 -1.828 1.00 0.00 C ATOM 236 OH TYR A 29 3.763 -5.422 -2.343 1.00 0.00 O ATOM 0 H TYR A 29 1.906 0.189 1.109 1.00 0.00 H new ATOM 0 HA TYR A 29 0.678 0.016 -1.577 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.089 -1.725 0.852 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.818 -1.744 -0.648 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.520 -2.464 0.830 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.033 -2.993 -2.541 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.077 -4.125 -0.090 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.521 -4.654 -3.460 1.00 0.00 H new ATOM 0 HH TYR A 29 3.415 -5.759 -3.195 1.00 0.00 H new ATOM 246 N TYR A 30 -1.500 1.042 -0.749 1.00 0.00 N ATOM 247 CA TYR A 30 -2.582 1.936 -0.362 1.00 0.00 C ATOM 248 C TYR A 30 -3.922 1.218 -0.469 1.00 0.00 C ATOM 249 O TYR A 30 -4.289 0.723 -1.538 1.00 0.00 O ATOM 250 CB TYR A 30 -2.572 3.191 -1.245 1.00 0.00 C ATOM 251 CG TYR A 30 -3.771 4.098 -1.054 1.00 0.00 C ATOM 252 CD1 TYR A 30 -4.966 3.848 -1.717 1.00 0.00 C ATOM 253 CD2 TYR A 30 -3.705 5.208 -0.220 1.00 0.00 C ATOM 254 CE1 TYR A 30 -6.062 4.673 -1.550 1.00 0.00 C ATOM 255 CE2 TYR A 30 -4.797 6.038 -0.049 1.00 0.00 C ATOM 256 CZ TYR A 30 -5.971 5.767 -0.715 1.00 0.00 C ATOM 257 OH TYR A 30 -7.059 6.593 -0.549 1.00 0.00 O ATOM 0 H TYR A 30 -1.624 0.603 -1.661 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.435 2.240 0.674 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.665 3.759 -1.038 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.525 2.885 -2.290 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -5.040 2.994 -2.374 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.785 5.426 0.303 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -6.985 4.462 -2.070 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.730 6.895 0.604 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.829 7.316 0.072 1.00 0.00 H new ATOM 267 N ASN A 31 -4.642 1.158 0.644 1.00 0.00 N ATOM 268 CA ASN A 31 -5.942 0.501 0.680 1.00 0.00 C ATOM 269 C ASN A 31 -7.041 1.458 0.238 1.00 0.00 C ATOM 270 O ASN A 31 -7.285 2.477 0.884 1.00 0.00 O ATOM 271 CB ASN A 31 -6.240 -0.010 2.090 1.00 0.00 C ATOM 272 CG ASN A 31 -7.479 -0.883 2.139 1.00 0.00 C ATOM 273 OD1 ASN A 31 -8.147 -0.896 3.286 1.00 0.00 O flip ATOM 274 ND2 ASN A 31 -7.830 -1.539 1.159 1.00 0.00 N flip ATOM 0 H ASN A 31 -4.347 1.557 1.535 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.914 -0.344 -0.008 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.384 -0.577 2.456 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.370 0.839 2.761 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.286 -1.499 0.297 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -8.665 -2.123 1.209 1.00 0.00 H new ATOM 281 N THR A 32 -7.700 1.126 -0.869 1.00 0.00 N ATOM 282 CA THR A 32 -8.779 1.956 -1.388 1.00 0.00 C ATOM 283 C THR A 32 -10.104 1.589 -0.728 1.00 0.00 C ATOM 284 O THR A 32 -11.131 2.219 -0.976 1.00 0.00 O ATOM 285 CB THR A 32 -8.913 1.831 -2.918 1.00 0.00 C ATOM 286 OG1 THR A 32 -10.015 2.620 -3.383 1.00 0.00 O ATOM 287 CG2 THR A 32 -9.112 0.381 -3.331 1.00 0.00 C ATOM 0 H THR A 32 -7.505 0.291 -1.421 1.00 0.00 H new ATOM 0 HA THR A 32 -8.529 2.990 -1.151 1.00 0.00 H new ATOM 0 HB THR A 32 -7.990 2.196 -3.368 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.645 2.769 -2.647 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.204 0.321 -4.415 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.256 -0.211 -3.006 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.019 -0.008 -2.868 1.00 0.00 H new ATOM 295 N GLU A 33 -10.071 0.561 0.117 1.00 0.00 N ATOM 296 CA GLU A 33 -11.264 0.117 0.828 1.00 0.00 C ATOM 297 C GLU A 33 -11.450 0.937 2.099 1.00 0.00 C ATOM 298 O GLU A 33 -12.531 1.465 2.360 1.00 0.00 O ATOM 299 CB GLU A 33 -11.161 -1.371 1.174 1.00 0.00 C ATOM 300 CG GLU A 33 -12.380 -1.914 1.904 1.00 0.00 C ATOM 301 CD GLU A 33 -13.645 -1.827 1.074 1.00 0.00 C ATOM 302 OE1 GLU A 33 -14.287 -0.757 1.080 1.00 0.00 O ATOM 303 OE2 GLU A 33 -13.994 -2.832 0.416 1.00 0.00 O ATOM 0 H GLU A 33 -9.231 0.021 0.325 1.00 0.00 H new ATOM 0 HA GLU A 33 -12.128 0.263 0.180 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -11.015 -1.939 0.255 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -10.277 -1.531 1.792 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -12.201 -2.954 2.178 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -12.520 -1.359 2.832 1.00 0.00 H new ATOM 310 N THR A 34 -10.384 1.038 2.888 1.00 0.00 N ATOM 311 CA THR A 34 -10.414 1.804 4.127 1.00 0.00 C ATOM 312 C THR A 34 -9.978 3.242 3.866 1.00 0.00 C ATOM 313 O THR A 34 -10.223 4.138 4.674 1.00 0.00 O ATOM 314 CB THR A 34 -9.499 1.178 5.200 1.00 0.00 C ATOM 315 OG1 THR A 34 -9.835 -0.201 5.385 1.00 0.00 O ATOM 316 CG2 THR A 34 -9.629 1.914 6.527 1.00 0.00 C ATOM 0 H THR A 34 -9.486 0.597 2.689 1.00 0.00 H new ATOM 0 HA THR A 34 -11.439 1.791 4.498 1.00 0.00 H new ATOM 0 HB THR A 34 -8.468 1.262 4.856 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.340 -0.748 4.739 1.00 0.00 H new ATOM 0 HG21 THR A 34 -8.973 1.452 7.265 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.346 2.958 6.393 1.00 0.00 H new ATOM 0 HG23 THR A 34 -10.661 1.859 6.874 1.00 0.00 H new ATOM 324 N LYS A 35 -9.324 3.440 2.719 1.00 0.00 N ATOM 325 CA LYS A 35 -8.844 4.758 2.305 1.00 0.00 C ATOM 326 C LYS A 35 -7.681 5.208 3.175 1.00 0.00 C ATOM 327 O LYS A 35 -7.784 6.186 3.914 1.00 0.00 O ATOM 328 CB LYS A 35 -9.974 5.794 2.359 1.00 0.00 C ATOM 329 CG LYS A 35 -11.215 5.389 1.582 1.00 0.00 C ATOM 330 CD LYS A 35 -10.971 5.413 0.083 1.00 0.00 C ATOM 331 CE LYS A 35 -12.224 5.037 -0.691 1.00 0.00 C ATOM 332 NZ LYS A 35 -13.370 5.925 -0.354 1.00 0.00 N ATOM 0 H LYS A 35 -9.114 2.695 2.055 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.497 4.677 1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.248 5.965 3.400 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.605 6.742 1.967 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.524 4.388 1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -12.035 6.064 1.828 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.641 6.408 -0.217 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -10.166 4.721 -0.167 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.022 5.095 -1.760 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.489 4.003 -0.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.139 5.775 -1.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.711 5.704 0.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.063 6.918 -0.392 1.00 0.00 H new ATOM 346 N GLN A 36 -6.572 4.487 3.079 1.00 0.00 N ATOM 347 CA GLN A 36 -5.388 4.808 3.860 1.00 0.00 C ATOM 348 C GLN A 36 -4.142 4.188 3.247 1.00 0.00 C ATOM 349 O GLN A 36 -4.226 3.306 2.394 1.00 0.00 O ATOM 350 CB GLN A 36 -5.558 4.298 5.287 1.00 0.00 C ATOM 351 CG GLN A 36 -5.816 2.804 5.351 1.00 0.00 C ATOM 352 CD GLN A 36 -5.841 2.275 6.771 1.00 0.00 C ATOM 353 OE1 GLN A 36 -6.568 1.330 7.078 1.00 0.00 O ATOM 354 NE2 GLN A 36 -5.045 2.879 7.646 1.00 0.00 N ATOM 0 H GLN A 36 -6.469 3.677 2.468 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.268 5.891 3.865 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.661 4.532 5.861 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.386 4.826 5.760 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.768 2.583 4.868 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.044 2.282 4.787 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.459 3.659 7.348 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.020 2.563 8.615 1.00 0.00 H new ATOM 363 N SER A 37 -2.984 4.661 3.691 1.00 0.00 N ATOM 364 CA SER A 37 -1.711 4.145 3.212 1.00 0.00 C ATOM 365 C SER A 37 -1.090 3.247 4.274 1.00 0.00 C ATOM 366 O SER A 37 -1.268 3.480 5.470 1.00 0.00 O ATOM 367 CB SER A 37 -0.768 5.289 2.869 1.00 0.00 C ATOM 368 OG SER A 37 -1.451 6.530 2.852 1.00 0.00 O ATOM 0 H SER A 37 -2.902 5.404 4.385 1.00 0.00 H new ATOM 0 HA SER A 37 -1.883 3.561 2.308 1.00 0.00 H new ATOM 0 HB2 SER A 37 0.042 5.327 3.598 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.313 5.109 1.895 1.00 0.00 H new ATOM 0 HG SER A 37 -1.055 7.112 2.170 1.00 0.00 H new ATOM 374 N THR A 38 -0.362 2.224 3.841 1.00 0.00 N ATOM 375 CA THR A 38 0.254 1.295 4.777 1.00 0.00 C ATOM 376 C THR A 38 1.638 0.840 4.310 1.00 0.00 C ATOM 377 O THR A 38 1.953 0.877 3.118 1.00 0.00 O ATOM 378 CB THR A 38 -0.645 0.062 4.989 1.00 0.00 C ATOM 379 OG1 THR A 38 -0.164 -0.714 6.091 1.00 0.00 O ATOM 380 CG2 THR A 38 -0.682 -0.804 3.738 1.00 0.00 C ATOM 0 H THR A 38 -0.186 2.019 2.857 1.00 0.00 H new ATOM 0 HA THR A 38 0.373 1.829 5.720 1.00 0.00 H new ATOM 0 HB THR A 38 -1.655 0.413 5.203 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.743 -1.494 6.219 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.323 -1.668 3.913 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.076 -0.222 2.904 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.326 -1.142 3.500 1.00 0.00 H new ATOM 388 N TRP A 39 2.449 0.398 5.270 1.00 0.00 N ATOM 389 CA TRP A 39 3.803 -0.077 4.995 1.00 0.00 C ATOM 390 C TRP A 39 3.848 -1.600 5.040 1.00 0.00 C ATOM 391 O TRP A 39 2.994 -2.233 5.661 1.00 0.00 O ATOM 392 CB TRP A 39 4.784 0.475 6.033 1.00 0.00 C ATOM 393 CG TRP A 39 5.127 1.923 5.855 1.00 0.00 C ATOM 394 CD1 TRP A 39 4.670 2.975 6.595 1.00 0.00 C ATOM 395 CD2 TRP A 39 6.021 2.469 4.885 1.00 0.00 C ATOM 396 NE1 TRP A 39 5.224 4.148 6.136 1.00 0.00 N ATOM 397 CE2 TRP A 39 6.057 3.862 5.084 1.00 0.00 C ATOM 398 CE3 TRP A 39 6.793 1.914 3.865 1.00 0.00 C ATOM 399 CZ2 TRP A 39 6.840 4.705 4.299 1.00 0.00 C ATOM 400 CZ3 TRP A 39 7.567 2.749 3.089 1.00 0.00 C ATOM 401 CH2 TRP A 39 7.586 4.131 3.309 1.00 0.00 C ATOM 0 H TRP A 39 2.187 0.359 6.255 1.00 0.00 H new ATOM 0 HA TRP A 39 4.087 0.271 4.002 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.359 0.335 7.027 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.703 -0.111 5.994 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.976 2.898 7.419 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.045 5.078 6.516 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.784 0.849 3.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.857 5.772 4.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.170 2.330 2.297 1.00 0.00 H new ATOM 0 HH2 TRP A 39 8.204 4.757 2.683 1.00 0.00 H new ATOM 478 N PRO B 6 -1.696 7.691 -4.803 1.00 0.00 N ATOM 479 CA PRO B 6 -1.963 7.561 -3.369 1.00 0.00 C ATOM 480 C PRO B 6 -0.820 8.101 -2.509 1.00 0.00 C ATOM 481 O PRO B 6 0.347 8.038 -2.905 1.00 0.00 O ATOM 482 CB PRO B 6 -2.117 6.047 -3.160 1.00 0.00 C ATOM 483 CG PRO B 6 -2.090 5.443 -4.526 1.00 0.00 C ATOM 484 CD PRO B 6 -1.312 6.399 -5.381 1.00 0.00 C ATOM 0 HA PRO B 6 -2.840 8.136 -3.072 1.00 0.00 H new ATOM 0 HB2 PRO B 6 -1.310 5.653 -2.542 1.00 0.00 H new ATOM 0 HB3 PRO B 6 -3.051 5.816 -2.649 1.00 0.00 H new ATOM 0 HG2 PRO B 6 -1.618 4.460 -4.510 1.00 0.00 H new ATOM 0 HG3 PRO B 6 -3.100 5.306 -4.913 1.00 0.00 H new ATOM 0 HD2 PRO B 6 -0.238 6.225 -5.317 1.00 0.00 H new ATOM 0 HD3 PRO B 6 -1.586 6.323 -6.433 1.00 0.00 H new ATOM 492 N PRO B 7 -1.139 8.622 -1.308 1.00 0.00 N ATOM 493 CA PRO B 7 -0.139 9.187 -0.404 1.00 0.00 C ATOM 494 C PRO B 7 0.630 8.111 0.349 1.00 0.00 C ATOM 495 O PRO B 7 0.096 7.039 0.628 1.00 0.00 O ATOM 496 CB PRO B 7 -0.980 10.021 0.559 1.00 0.00 C ATOM 497 CG PRO B 7 -2.288 9.311 0.628 1.00 0.00 C ATOM 498 CD PRO B 7 -2.493 8.657 -0.716 1.00 0.00 C ATOM 0 HA PRO B 7 0.623 9.759 -0.934 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -0.511 10.085 1.541 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -1.102 11.042 0.197 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -2.284 8.567 1.425 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -3.097 10.008 0.847 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -2.909 7.655 -0.613 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -3.185 9.227 -1.336 1.00 0.00 H new ATOM 506 N LEU B 8 1.886 8.400 0.669 1.00 0.00 N ATOM 507 CA LEU B 8 2.723 7.451 1.393 1.00 0.00 C ATOM 508 C LEU B 8 2.362 7.459 2.883 1.00 0.00 C ATOM 509 O LEU B 8 1.985 8.498 3.424 1.00 0.00 O ATOM 510 CB LEU B 8 4.198 7.831 1.193 1.00 0.00 C ATOM 511 CG LEU B 8 5.214 6.952 1.914 1.00 0.00 C ATOM 512 CD1 LEU B 8 5.436 5.673 1.128 1.00 0.00 C ATOM 513 CD2 LEU B 8 6.523 7.701 2.107 1.00 0.00 C ATOM 0 H LEU B 8 2.346 9.281 0.439 1.00 0.00 H new ATOM 0 HA LEU B 8 2.555 6.445 1.009 1.00 0.00 H new ATOM 0 HB2 LEU B 8 4.418 7.807 0.126 1.00 0.00 H new ATOM 0 HB3 LEU B 8 4.336 8.860 1.524 1.00 0.00 H new ATOM 0 HG LEU B 8 4.825 6.694 2.899 1.00 0.00 H new ATOM 0 HD11 LEU B 8 6.163 5.048 1.647 1.00 0.00 H new ATOM 0 HD12 LEU B 8 4.493 5.134 1.037 1.00 0.00 H new ATOM 0 HD13 LEU B 8 5.812 5.917 0.134 1.00 0.00 H new ATOM 0 HD21 LEU B 8 7.237 7.059 2.623 1.00 0.00 H new ATOM 0 HD22 LEU B 8 6.927 7.985 1.135 1.00 0.00 H new ATOM 0 HD23 LEU B 8 6.345 8.597 2.701 1.00 0.00 H new ATOM 525 N PRO B 9 2.472 6.302 3.572 1.00 0.00 N ATOM 526 CA PRO B 9 2.164 6.202 4.995 1.00 0.00 C ATOM 527 C PRO B 9 3.298 6.737 5.865 1.00 0.00 C ATOM 528 O PRO B 9 4.464 6.664 5.480 1.00 0.00 O ATOM 529 CB PRO B 9 1.973 4.698 5.240 1.00 0.00 C ATOM 530 CG PRO B 9 2.199 4.019 3.925 1.00 0.00 C ATOM 531 CD PRO B 9 2.888 5.006 3.027 1.00 0.00 C ATOM 0 HA PRO B 9 1.287 6.794 5.255 1.00 0.00 H new ATOM 0 HB2 PRO B 9 2.676 4.335 5.990 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.971 4.491 5.616 1.00 0.00 H new ATOM 0 HG2 PRO B 9 2.809 3.125 4.054 1.00 0.00 H new ATOM 0 HG3 PRO B 9 1.252 3.699 3.490 1.00 0.00 H new ATOM 0 HD2 PRO B 9 3.971 4.887 3.054 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.580 4.888 1.988 1.00 0.00 H new ATOM 539 N PRO B 10 2.977 7.289 7.049 1.00 0.00 N ATOM 540 CA PRO B 10 3.988 7.823 7.959 1.00 0.00 C ATOM 541 C PRO B 10 4.740 6.719 8.698 1.00 0.00 C ATOM 542 O PRO B 10 5.667 6.135 8.099 1.00 0.00 O ATOM 543 CB PRO B 10 3.169 8.667 8.936 1.00 0.00 C ATOM 544 CG PRO B 10 1.835 8.009 8.969 1.00 0.00 C ATOM 545 CD PRO B 10 1.610 7.441 7.592 1.00 0.00 C ATOM 546 OXT PRO B 10 4.395 6.446 9.867 1.00 0.00 O ATOM 0 HA PRO B 10 4.759 8.386 7.434 1.00 0.00 H new ATOM 0 HB2 PRO B 10 3.627 8.686 9.925 1.00 0.00 H new ATOM 0 HB3 PRO B 10 3.093 9.701 8.600 1.00 0.00 H new ATOM 0 HG2 PRO B 10 1.808 7.223 9.723 1.00 0.00 H new ATOM 0 HG3 PRO B 10 1.055 8.725 9.227 1.00 0.00 H new ATOM 0 HD2 PRO B 10 1.087 6.486 7.633 1.00 0.00 H new ATOM 0 HD3 PRO B 10 1.007 8.109 6.977 1.00 0.00 H new