USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 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 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 Single : A 19 LYS NZ :NH3+ -163:sc= -0.0782 (180deg=-0.456) USER MOD Single : A 23 SER OG : rot -35:sc= 0.83 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.99 F(o=-1.5,f=-0.99) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.327 F(o=-3.6!,f=-0.33) USER MOD Single : A 27 GLN : amide:sc= -0.37 X(o=-0.37,f=-0.0059) USER MOD Single : A 28 GLN : amide:sc=-0.00048 K(o=-0.00048,f=-0.55) USER MOD Single : A 29 SER OG : rot 98:sc= 1.22 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -0.0179 F(o=-0.77,f=-0.018) USER MOD Single : A 40 THR OG1 : rot -40:sc= 1.03 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 18 -16.847 3.153 0.524 1.00 0.00 C HETATM 2 O ACE A 18 -17.124 1.990 0.818 1.00 0.00 O HETATM 3 CH3 ACE A 18 -17.323 4.299 1.378 1.00 0.00 C HETATM 0 H1 ACE A 18 -16.464 4.854 1.754 1.00 0.00 H new HETATM 0 H2 ACE A 18 -17.950 4.962 0.781 1.00 0.00 H new HETATM 0 H3 ACE A 18 -17.901 3.912 2.217 1.00 0.00 H new ATOM 7 N LYS A 19 -16.120 3.478 -0.541 1.00 0.00 N ATOM 8 CA LYS A 19 -15.598 2.464 -1.452 1.00 0.00 C ATOM 9 C LYS A 19 -14.216 2.854 -1.959 1.00 0.00 C ATOM 10 O LYS A 19 -13.255 2.097 -1.819 1.00 0.00 O ATOM 11 CB LYS A 19 -16.552 2.268 -2.634 1.00 0.00 C ATOM 12 CG LYS A 19 -17.899 1.677 -2.242 1.00 0.00 C ATOM 13 CD LYS A 19 -17.760 0.259 -1.706 1.00 0.00 C ATOM 14 CE LYS A 19 -17.306 -0.709 -2.788 1.00 0.00 C ATOM 15 NZ LYS A 19 -18.224 -0.700 -3.960 1.00 0.00 N ATOM 0 H LYS A 19 -15.879 4.436 -0.795 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.515 1.526 -0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -16.715 3.229 -3.121 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.078 1.615 -3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.366 2.307 -1.485 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.561 1.675 -3.108 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.043 0.249 -0.885 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.716 -0.072 -1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.300 -0.445 -3.113 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.254 -1.717 -2.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.061 -1.551 -4.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.210 -0.690 -3.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.043 0.147 -4.536 1.00 0.00 H new ATOM 29 N ALA A 20 -14.122 4.042 -2.548 1.00 0.00 N ATOM 30 CA ALA A 20 -12.858 4.536 -3.075 1.00 0.00 C ATOM 31 C ALA A 20 -11.982 5.089 -1.956 1.00 0.00 C ATOM 32 O ALA A 20 -10.844 5.497 -2.189 1.00 0.00 O ATOM 33 CB ALA A 20 -13.107 5.604 -4.129 1.00 0.00 C ATOM 0 H ALA A 20 -14.908 4.680 -2.672 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.332 3.701 -3.538 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.153 5.964 -4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -13.691 5.180 -4.946 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -13.655 6.434 -3.683 1.00 0.00 H new ATOM 39 N ALA A 21 -12.521 5.101 -0.741 1.00 0.00 N ATOM 40 CA ALA A 21 -11.791 5.607 0.414 1.00 0.00 C ATOM 41 C ALA A 21 -11.836 4.621 1.578 1.00 0.00 C ATOM 42 O ALA A 21 -11.482 4.965 2.705 1.00 0.00 O ATOM 43 CB ALA A 21 -12.355 6.954 0.841 1.00 0.00 C ATOM 0 H ALA A 21 -13.461 4.766 -0.532 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.748 5.732 0.124 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -11.802 7.323 1.705 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.261 7.665 0.020 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -13.407 6.841 1.105 1.00 0.00 H new ATOM 49 N VAL A 22 -12.269 3.395 1.299 1.00 0.00 N ATOM 50 CA VAL A 22 -12.362 2.365 2.330 1.00 0.00 C ATOM 51 C VAL A 22 -11.875 1.013 1.810 1.00 0.00 C ATOM 52 O VAL A 22 -11.670 0.076 2.582 1.00 0.00 O ATOM 53 CB VAL A 22 -13.811 2.217 2.846 1.00 0.00 C ATOM 54 CG1 VAL A 22 -13.869 1.280 4.044 1.00 0.00 C ATOM 55 CG2 VAL A 22 -14.396 3.576 3.200 1.00 0.00 C ATOM 0 H VAL A 22 -12.560 3.091 0.370 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.721 2.683 3.152 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.411 1.782 2.047 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -14.900 1.193 4.388 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -13.499 0.296 3.755 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.250 1.679 4.848 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.417 3.450 3.561 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -13.791 4.041 3.978 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.400 4.212 2.315 1.00 0.00 H new ATOM 65 N SER A 23 -11.683 0.918 0.498 1.00 0.00 N ATOM 66 CA SER A 23 -11.226 -0.325 -0.115 1.00 0.00 C ATOM 67 C SER A 23 -9.944 -0.115 -0.916 1.00 0.00 C ATOM 68 O SER A 23 -9.458 -1.034 -1.575 1.00 0.00 O ATOM 69 CB SER A 23 -12.318 -0.897 -1.021 1.00 0.00 C ATOM 70 OG SER A 23 -11.923 -2.141 -1.573 1.00 0.00 O ATOM 0 H SER A 23 -11.836 1.683 -0.159 1.00 0.00 H new ATOM 0 HA SER A 23 -11.011 -1.032 0.686 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.238 -1.024 -0.451 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.535 -0.192 -1.823 1.00 0.00 H new ATOM 0 HG SER A 23 -10.960 -2.127 -1.755 1.00 0.00 H new ATOM 76 N HIS A 24 -9.398 1.096 -0.855 1.00 0.00 N ATOM 77 CA HIS A 24 -8.173 1.416 -1.581 1.00 0.00 C ATOM 78 C HIS A 24 -6.954 1.308 -0.668 1.00 0.00 C ATOM 79 O HIS A 24 -5.819 1.493 -1.109 1.00 0.00 O ATOM 80 CB HIS A 24 -8.256 2.823 -2.176 1.00 0.00 C ATOM 81 CG HIS A 24 -8.119 3.916 -1.160 1.00 0.00 C ATOM 82 ND1 HIS A 24 -8.741 4.084 0.035 1.00 0.00 N flip ATOM 83 CD2 HIS A 24 -7.275 4.995 -1.303 1.00 0.00 C flip ATOM 84 CE1 HIS A 24 -8.284 5.258 0.627 1.00 0.00 C flip ATOM 85 NE2 HIS A 24 -7.406 5.767 -0.217 1.00 0.00 N flip ATOM 0 H HIS A 24 -9.783 1.869 -0.312 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.064 0.694 -2.391 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.474 2.937 -2.927 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.211 2.935 -2.690 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.623 5.185 -2.143 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.585 5.668 1.580 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -6.894 6.635 -0.062 1.00 0.00 H new ATOM 93 N TRP A 25 -7.195 1.006 0.603 1.00 0.00 N ATOM 94 CA TRP A 25 -6.117 0.878 1.577 1.00 0.00 C ATOM 95 C TRP A 25 -5.517 -0.523 1.543 1.00 0.00 C ATOM 96 O TRP A 25 -4.554 -0.815 2.252 1.00 0.00 O ATOM 97 CB TRP A 25 -6.624 1.202 2.989 1.00 0.00 C ATOM 98 CG TRP A 25 -7.791 0.368 3.444 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.352 -0.708 2.809 1.00 0.00 C ATOM 100 CD2 TRP A 25 -8.537 0.554 4.650 1.00 0.00 C ATOM 101 NE1 TRP A 25 -9.401 -1.198 3.552 1.00 0.00 N ATOM 102 CE2 TRP A 25 -9.534 -0.440 4.686 1.00 0.00 C ATOM 103 CE3 TRP A 25 -8.457 1.465 5.704 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -10.443 -0.543 5.737 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -9.358 1.363 6.745 1.00 0.00 C ATOM 106 CH2 TRP A 25 -10.339 0.364 6.755 1.00 0.00 C ATOM 0 H TRP A 25 -8.128 0.845 0.983 1.00 0.00 H new ATOM 0 HA TRP A 25 -5.338 1.593 1.312 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.803 1.070 3.694 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -6.910 2.253 3.026 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -8.020 -1.112 1.864 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -9.985 -1.996 3.300 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -7.702 2.238 5.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -11.202 -1.311 5.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -9.305 2.065 7.564 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -11.028 0.309 7.585 1.00 0.00 H new ATOM 117 N GLN A 26 -6.097 -1.383 0.717 1.00 0.00 N ATOM 118 CA GLN A 26 -5.627 -2.755 0.586 1.00 0.00 C ATOM 119 C GLN A 26 -4.745 -2.912 -0.650 1.00 0.00 C ATOM 120 O GLN A 26 -3.887 -3.793 -0.704 1.00 0.00 O ATOM 121 CB GLN A 26 -6.822 -3.715 0.526 1.00 0.00 C ATOM 122 CG GLN A 26 -6.471 -5.116 0.049 1.00 0.00 C ATOM 123 CD GLN A 26 -6.862 -5.352 -1.398 1.00 0.00 C ATOM 124 OE1 GLN A 26 -6.878 -4.285 -2.189 1.00 0.00 O flip ATOM 125 NE2 GLN A 26 -7.150 -6.479 -1.799 1.00 0.00 N flip ATOM 0 H GLN A 26 -6.896 -1.154 0.126 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.024 -3.001 1.460 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.270 -3.782 1.517 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.578 -3.296 -0.138 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.399 -5.277 0.163 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.973 -5.848 0.682 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.124 -7.271 -1.157 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.414 -6.621 -2.774 1.00 0.00 H new ATOM 134 N GLN A 27 -4.956 -2.047 -1.638 1.00 0.00 N ATOM 135 CA GLN A 27 -4.177 -2.094 -2.871 1.00 0.00 C ATOM 136 C GLN A 27 -2.882 -1.300 -2.733 1.00 0.00 C ATOM 137 O GLN A 27 -2.156 -1.105 -3.708 1.00 0.00 O ATOM 138 CB GLN A 27 -4.994 -1.554 -4.042 1.00 0.00 C ATOM 139 CG GLN A 27 -5.479 -0.131 -3.841 1.00 0.00 C ATOM 140 CD GLN A 27 -6.416 0.316 -4.941 1.00 0.00 C ATOM 141 OE1 GLN A 27 -6.001 0.952 -5.909 1.00 0.00 O ATOM 142 NE2 GLN A 27 -7.687 -0.036 -4.803 1.00 0.00 N ATOM 0 H GLN A 27 -5.658 -1.307 -1.609 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.924 -3.136 -3.065 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.388 -1.598 -4.947 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.855 -2.203 -4.203 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.988 -0.055 -2.880 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.622 0.541 -3.802 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.984 -0.564 -3.982 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.368 0.221 -5.518 1.00 0.00 H new ATOM 151 N GLN A 28 -2.599 -0.845 -1.517 1.00 0.00 N ATOM 152 CA GLN A 28 -1.390 -0.075 -1.251 1.00 0.00 C ATOM 153 C GLN A 28 -0.610 -0.674 -0.086 1.00 0.00 C ATOM 154 O GLN A 28 0.560 -0.351 0.122 1.00 0.00 O ATOM 155 CB GLN A 28 -1.743 1.384 -0.949 1.00 0.00 C ATOM 156 CG GLN A 28 -2.677 1.553 0.239 1.00 0.00 C ATOM 157 CD GLN A 28 -2.984 3.007 0.537 1.00 0.00 C ATOM 158 OE1 GLN A 28 -3.000 3.847 -0.363 1.00 0.00 O ATOM 159 NE2 GLN A 28 -3.229 3.311 1.806 1.00 0.00 N ATOM 0 H GLN A 28 -3.191 -0.996 -0.700 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.763 -0.111 -2.142 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.824 1.939 -0.760 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.207 1.826 -1.831 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.608 1.022 0.043 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.227 1.093 1.119 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.205 2.582 2.519 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.441 4.274 2.068 1.00 0.00 H new ATOM 168 N SER A 29 -1.263 -1.550 0.670 1.00 0.00 N ATOM 169 CA SER A 29 -0.629 -2.195 1.813 1.00 0.00 C ATOM 170 C SER A 29 0.102 -3.464 1.389 1.00 0.00 C ATOM 171 O SER A 29 0.825 -4.068 2.184 1.00 0.00 O ATOM 172 CB SER A 29 -1.668 -2.523 2.886 1.00 0.00 C ATOM 173 OG SER A 29 -2.222 -1.341 3.434 1.00 0.00 O ATOM 0 H SER A 29 -2.231 -1.829 0.511 1.00 0.00 H new ATOM 0 HA SER A 29 0.101 -1.500 2.228 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.461 -3.134 2.455 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.205 -3.113 3.677 1.00 0.00 H new ATOM 0 HG SER A 29 -3.078 -1.148 2.998 1.00 0.00 H new ATOM 179 N TYR A 30 -0.088 -3.869 0.136 1.00 0.00 N ATOM 180 CA TYR A 30 0.562 -5.069 -0.379 1.00 0.00 C ATOM 181 C TYR A 30 1.745 -4.702 -1.271 1.00 0.00 C ATOM 182 O TYR A 30 2.521 -5.567 -1.676 1.00 0.00 O ATOM 183 CB TYR A 30 -0.440 -5.941 -1.148 1.00 0.00 C ATOM 184 CG TYR A 30 -0.669 -5.513 -2.583 1.00 0.00 C ATOM 185 CD1 TYR A 30 -1.617 -4.550 -2.901 1.00 0.00 C ATOM 186 CD2 TYR A 30 0.061 -6.081 -3.621 1.00 0.00 C ATOM 187 CE1 TYR A 30 -1.834 -4.166 -4.211 1.00 0.00 C ATOM 188 CE2 TYR A 30 -0.149 -5.701 -4.933 1.00 0.00 C ATOM 189 CZ TYR A 30 -1.096 -4.744 -5.223 1.00 0.00 C ATOM 190 OH TYR A 30 -1.308 -4.364 -6.529 1.00 0.00 O ATOM 0 H TYR A 30 -0.683 -3.387 -0.537 1.00 0.00 H new ATOM 0 HA TYR A 30 0.937 -5.642 0.469 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.086 -6.972 -1.141 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.394 -5.928 -0.621 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.195 -4.093 -2.111 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.805 -6.832 -3.398 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -2.578 -3.417 -4.441 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.427 -6.152 -5.727 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.706 -4.866 -7.117 1.00 0.00 H new ATOM 200 N LEU A 31 1.872 -3.414 -1.570 1.00 0.00 N ATOM 201 CA LEU A 31 2.962 -2.929 -2.409 1.00 0.00 C ATOM 202 C LEU A 31 4.274 -2.933 -1.636 1.00 0.00 C ATOM 203 O LEU A 31 5.343 -2.700 -2.201 1.00 0.00 O ATOM 204 CB LEU A 31 2.659 -1.515 -2.916 1.00 0.00 C ATOM 205 CG LEU A 31 1.447 -1.402 -3.844 1.00 0.00 C ATOM 206 CD1 LEU A 31 1.152 0.056 -4.159 1.00 0.00 C ATOM 207 CD2 LEU A 31 1.681 -2.187 -5.126 1.00 0.00 C ATOM 0 H LEU A 31 1.234 -2.687 -1.244 1.00 0.00 H new ATOM 0 HA LEU A 31 3.057 -3.598 -3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.500 -0.864 -2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.536 -1.139 -3.443 1.00 0.00 H new ATOM 0 HG LEU A 31 0.582 -1.827 -3.334 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.287 0.118 -4.820 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.941 0.593 -3.234 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.016 0.504 -4.649 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.809 -2.095 -5.773 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.557 -1.792 -5.640 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.845 -3.237 -4.885 1.00 0.00 H new ATOM 219 N ASP A 32 4.182 -3.201 -0.338 1.00 0.00 N ATOM 220 CA ASP A 32 5.356 -3.240 0.524 1.00 0.00 C ATOM 221 C ASP A 32 5.176 -4.274 1.631 1.00 0.00 C ATOM 222 O ASP A 32 4.641 -3.971 2.697 1.00 0.00 O ATOM 223 CB ASP A 32 5.619 -1.861 1.131 1.00 0.00 C ATOM 224 CG ASP A 32 6.830 -1.850 2.042 1.00 0.00 C ATOM 225 OD1 ASP A 32 6.670 -2.133 3.247 1.00 0.00 O ATOM 226 OD2 ASP A 32 7.941 -1.560 1.550 1.00 0.00 O ATOM 0 H ASP A 32 3.303 -3.395 0.141 1.00 0.00 H new ATOM 0 HA ASP A 32 6.215 -3.526 -0.083 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.764 -1.137 0.330 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.742 -1.542 1.694 1.00 0.00 H new HETATM 231 N SEP A 33 5.621 -5.498 1.365 1.00 0.00 N HETATM 232 CA SEP A 33 5.512 -6.581 2.334 1.00 0.00 C HETATM 233 CB SEP A 33 5.511 -7.934 1.617 1.00 0.00 C HETATM 234 OG SEP A 33 5.996 -8.956 2.489 1.00 0.00 O HETATM 235 C SEP A 33 6.656 -6.521 3.341 1.00 0.00 C HETATM 236 O SEP A 33 6.632 -7.201 4.367 1.00 0.00 O HETATM 237 P SEP A 33 5.959 -10.489 2.025 1.00 0.00 P HETATM 238 O1P SEP A 33 4.658 -11.106 2.679 1.00 0.00 O HETATM 239 O2P SEP A 33 7.290 -11.132 2.579 1.00 0.00 O HETATM 240 O3P SEP A 33 5.896 -10.456 0.448 1.00 0.00 O HETATM 0 HB3 SEP A 33 4.501 -8.177 1.286 1.00 0.00 H new HETATM 0 HB2 SEP A 33 6.135 -7.881 0.725 1.00 0.00 H new HETATM 0 HA SEP A 33 4.572 -6.466 2.873 1.00 0.00 H new HETATM 0 H SEP A 33 5.683 -5.709 0.369 1.00 0.00 H new ATOM 245 N GLY A 34 7.655 -5.696 3.040 1.00 0.00 N ATOM 246 CA GLY A 34 8.797 -5.558 3.925 1.00 0.00 C ATOM 247 C GLY A 34 10.096 -5.369 3.168 1.00 0.00 C ATOM 248 O GLY A 34 11.092 -4.919 3.734 1.00 0.00 O ATOM 0 H GLY A 34 7.693 -5.121 2.199 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.639 -4.707 4.588 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.873 -6.443 4.556 1.00 0.00 H new ATOM 252 N ILE A 35 10.085 -5.713 1.884 1.00 0.00 N ATOM 253 CA ILE A 35 11.270 -5.579 1.047 1.00 0.00 C ATOM 254 C ILE A 35 11.082 -4.495 -0.004 1.00 0.00 C ATOM 255 O ILE A 35 11.907 -4.335 -0.903 1.00 0.00 O ATOM 256 CB ILE A 35 11.619 -6.907 0.350 1.00 0.00 C ATOM 257 CG1 ILE A 35 10.392 -7.466 -0.376 1.00 0.00 C ATOM 258 CG2 ILE A 35 12.146 -7.903 1.371 1.00 0.00 C ATOM 259 CD1 ILE A 35 10.677 -8.711 -1.188 1.00 0.00 C ATOM 0 H ILE A 35 9.268 -6.087 1.401 1.00 0.00 H new ATOM 0 HA ILE A 35 12.092 -5.299 1.706 1.00 0.00 H new ATOM 0 HB ILE A 35 12.397 -6.727 -0.392 1.00 0.00 H new ATOM 0 HG12 ILE A 35 9.619 -7.692 0.358 1.00 0.00 H new ATOM 0 HG13 ILE A 35 9.990 -6.697 -1.036 1.00 0.00 H new ATOM 0 HG21 ILE A 35 12.391 -8.840 0.872 1.00 0.00 H new ATOM 0 HG22 ILE A 35 13.041 -7.499 1.845 1.00 0.00 H new ATOM 0 HG23 ILE A 35 11.384 -8.084 2.129 1.00 0.00 H new ATOM 0 HD11 ILE A 35 9.760 -9.047 -1.672 1.00 0.00 H new ATOM 0 HD12 ILE A 35 11.427 -8.487 -1.947 1.00 0.00 H new ATOM 0 HD13 ILE A 35 11.049 -9.497 -0.531 1.00 0.00 H new ATOM 271 N HIS A 36 9.988 -3.754 0.124 1.00 0.00 N ATOM 272 CA HIS A 36 9.675 -2.666 -0.800 1.00 0.00 C ATOM 273 C HIS A 36 9.573 -3.171 -2.237 1.00 0.00 C ATOM 274 O HIS A 36 9.513 -2.379 -3.177 1.00 0.00 O ATOM 275 CB HIS A 36 10.742 -1.572 -0.703 1.00 0.00 C ATOM 276 CG HIS A 36 11.044 -1.152 0.705 1.00 0.00 C ATOM 277 ND1 HIS A 36 11.702 -1.812 1.694 1.00 0.00 N flip ATOM 278 CD2 HIS A 36 10.669 0.059 1.243 1.00 0.00 C flip ATOM 279 CE1 HIS A 36 11.734 -1.014 2.833 1.00 0.00 C flip ATOM 280 NE2 HIS A 36 11.102 0.099 2.511 1.00 0.00 N flip ATOM 0 H HIS A 36 9.298 -3.887 0.863 1.00 0.00 H new ATOM 0 HA HIS A 36 8.707 -2.252 -0.518 1.00 0.00 H new ATOM 0 HB2 HIS A 36 11.659 -1.928 -1.172 1.00 0.00 H new ATOM 0 HB3 HIS A 36 10.411 -0.702 -1.270 1.00 0.00 H new ATOM 0 HD2 HIS A 36 10.123 0.839 0.733 1.00 0.00 H new ATOM 0 HE1 HIS A 36 12.183 -1.256 3.785 1.00 0.00 H new ATOM 0 HE2 HIS A 36 10.961 0.886 3.144 1.00 0.00 H new HETATM 288 N SEP A 37 9.550 -4.493 -2.399 1.00 0.00 N HETATM 289 CA SEP A 37 9.454 -5.105 -3.720 1.00 0.00 C HETATM 290 CB SEP A 37 8.098 -4.787 -4.354 1.00 0.00 C HETATM 291 OG SEP A 37 7.572 -5.951 -4.997 1.00 0.00 O HETATM 292 C SEP A 37 10.579 -4.622 -4.630 1.00 0.00 C HETATM 293 O SEP A 37 10.451 -4.637 -5.855 1.00 0.00 O HETATM 294 P SEP A 37 6.536 -5.797 -6.207 1.00 0.00 P HETATM 295 O1P SEP A 37 5.164 -5.369 -5.549 1.00 0.00 O HETATM 296 O2P SEP A 37 6.473 -7.218 -6.895 1.00 0.00 O HETATM 297 O3P SEP A 37 7.143 -4.681 -7.145 1.00 0.00 O HETATM 0 HB3 SEP A 37 7.403 -4.439 -3.590 1.00 0.00 H new HETATM 0 HB2 SEP A 37 8.207 -3.980 -5.078 1.00 0.00 H new HETATM 0 HA SEP A 37 9.549 -6.184 -3.599 1.00 0.00 H new ATOM 302 N GLY A 38 11.686 -4.200 -4.024 1.00 0.00 N ATOM 303 CA GLY A 38 12.816 -3.714 -4.796 1.00 0.00 C ATOM 304 C GLY A 38 14.120 -4.390 -4.417 1.00 0.00 C ATOM 305 O GLY A 38 15.180 -4.034 -4.928 1.00 0.00 O ATOM 0 H GLY A 38 11.820 -4.186 -3.013 1.00 0.00 H new ATOM 0 HA2 GLY A 38 12.623 -3.876 -5.856 1.00 0.00 H new ATOM 0 HA3 GLY A 38 12.914 -2.638 -4.651 1.00 0.00 H new ATOM 309 N ALA A 39 14.041 -5.370 -3.520 1.00 0.00 N ATOM 310 CA ALA A 39 15.225 -6.093 -3.074 1.00 0.00 C ATOM 311 C ALA A 39 15.316 -7.465 -3.738 1.00 0.00 C ATOM 312 O ALA A 39 16.071 -8.331 -3.294 1.00 0.00 O ATOM 313 CB ALA A 39 15.213 -6.240 -1.560 1.00 0.00 C ATOM 0 H ALA A 39 13.170 -5.680 -3.089 1.00 0.00 H new ATOM 0 HA ALA A 39 16.103 -5.517 -3.367 1.00 0.00 H new ATOM 0 HB1 ALA A 39 16.103 -6.782 -1.240 1.00 0.00 H new ATOM 0 HB2 ALA A 39 15.204 -5.253 -1.099 1.00 0.00 H new ATOM 0 HB3 ALA A 39 14.323 -6.791 -1.255 1.00 0.00 H new ATOM 319 N THR A 40 14.547 -7.653 -4.806 1.00 0.00 N ATOM 320 CA THR A 40 14.538 -8.918 -5.529 1.00 0.00 C ATOM 321 C THR A 40 14.559 -8.690 -7.037 1.00 0.00 C ATOM 322 O THR A 40 14.490 -9.637 -7.821 1.00 0.00 O ATOM 323 CB THR A 40 13.302 -9.760 -5.162 1.00 0.00 C ATOM 324 OG1 THR A 40 13.333 -11.013 -5.857 1.00 0.00 O ATOM 325 CG2 THR A 40 12.020 -9.016 -5.505 1.00 0.00 C ATOM 0 H THR A 40 13.922 -6.944 -5.189 1.00 0.00 H new ATOM 0 HA THR A 40 15.438 -9.459 -5.237 1.00 0.00 H new ATOM 0 HB THR A 40 13.323 -9.943 -4.088 1.00 0.00 H new ATOM 0 HG1 THR A 40 13.655 -10.872 -6.772 1.00 0.00 H new ATOM 0 HG21 THR A 40 11.160 -9.630 -5.237 1.00 0.00 H new ATOM 0 HG22 THR A 40 11.984 -8.079 -4.950 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.996 -8.806 -6.574 1.00 0.00 H new ATOM 333 N THR A 41 14.656 -7.426 -7.436 1.00 0.00 N ATOM 334 CA THR A 41 14.686 -7.068 -8.850 1.00 0.00 C ATOM 335 C THR A 41 15.925 -6.244 -9.179 1.00 0.00 C ATOM 336 O THR A 41 16.598 -6.490 -10.180 1.00 0.00 O ATOM 337 CB THR A 41 13.428 -6.274 -9.252 1.00 0.00 C ATOM 338 OG1 THR A 41 12.251 -7.003 -8.881 1.00 0.00 O ATOM 339 CG2 THR A 41 13.410 -6.004 -10.749 1.00 0.00 C ATOM 0 H THR A 41 14.715 -6.631 -6.799 1.00 0.00 H new ATOM 0 HA THR A 41 14.713 -7.999 -9.416 1.00 0.00 H new ATOM 0 HB THR A 41 13.447 -5.319 -8.728 1.00 0.00 H new ATOM 0 HG1 THR A 41 11.455 -6.492 -9.138 1.00 0.00 H new ATOM 0 HG21 THR A 41 12.512 -5.442 -11.007 1.00 0.00 H new ATOM 0 HG22 THR A 41 14.292 -5.425 -11.025 1.00 0.00 H new ATOM 0 HG23 THR A 41 13.413 -6.951 -11.290 1.00 0.00 H new ATOM 347 N THR A 42 16.220 -5.265 -8.331 1.00 0.00 N ATOM 348 CA THR A 42 17.380 -4.404 -8.529 1.00 0.00 C ATOM 349 C THR A 42 18.172 -4.238 -7.234 1.00 0.00 C ATOM 350 O THR A 42 17.947 -3.300 -6.469 1.00 0.00 O ATOM 351 CB THR A 42 16.968 -3.017 -9.059 1.00 0.00 C ATOM 352 OG1 THR A 42 18.073 -2.109 -8.971 1.00 0.00 O ATOM 353 CG2 THR A 42 15.783 -2.464 -8.279 1.00 0.00 C ATOM 0 H THR A 42 15.671 -5.048 -7.499 1.00 0.00 H new ATOM 0 HA THR A 42 18.012 -4.890 -9.272 1.00 0.00 H new ATOM 0 HB THR A 42 16.672 -3.127 -10.102 1.00 0.00 H new ATOM 0 HG1 THR A 42 17.803 -1.231 -9.311 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.513 -1.484 -8.674 1.00 0.00 H new ATOM 0 HG22 THR A 42 14.935 -3.141 -8.377 1.00 0.00 H new ATOM 0 HG23 THR A 42 16.052 -2.370 -7.227 1.00 0.00 H new ATOM 361 N ALA A 43 19.101 -5.161 -6.994 1.00 0.00 N ATOM 362 CA ALA A 43 19.929 -5.121 -5.793 1.00 0.00 C ATOM 363 C ALA A 43 21.061 -6.153 -5.851 1.00 0.00 C ATOM 364 O ALA A 43 22.219 -5.807 -5.621 1.00 0.00 O ATOM 365 CB ALA A 43 19.079 -5.327 -4.544 1.00 0.00 C ATOM 0 H ALA A 43 19.298 -5.945 -7.616 1.00 0.00 H new ATOM 0 HA ALA A 43 20.386 -4.133 -5.744 1.00 0.00 H new ATOM 0 HB1 ALA A 43 19.716 -5.294 -3.660 1.00 0.00 H new ATOM 0 HB2 ALA A 43 18.329 -4.539 -4.480 1.00 0.00 H new ATOM 0 HB3 ALA A 43 18.583 -6.296 -4.597 1.00 0.00 H new ATOM 371 N PRO A 44 20.754 -7.436 -6.156 1.00 0.00 N ATOM 372 CA PRO A 44 21.778 -8.486 -6.232 1.00 0.00 C ATOM 373 C PRO A 44 22.833 -8.187 -7.293 1.00 0.00 C ATOM 374 O PRO A 44 22.663 -8.526 -8.463 1.00 0.00 O ATOM 375 CB PRO A 44 20.989 -9.748 -6.603 1.00 0.00 C ATOM 376 CG PRO A 44 19.577 -9.446 -6.245 1.00 0.00 C ATOM 377 CD PRO A 44 19.409 -7.968 -6.448 1.00 0.00 C ATOM 0 HA PRO A 44 22.328 -8.579 -5.296 1.00 0.00 H new ATOM 0 HB2 PRO A 44 21.086 -9.975 -7.665 1.00 0.00 H new ATOM 0 HB3 PRO A 44 21.356 -10.617 -6.057 1.00 0.00 H new ATOM 0 HG2 PRO A 44 18.886 -10.008 -6.873 1.00 0.00 H new ATOM 0 HG3 PRO A 44 19.367 -9.725 -5.212 1.00 0.00 H new ATOM 0 HD2 PRO A 44 19.095 -7.734 -7.465 1.00 0.00 H new ATOM 0 HD3 PRO A 44 18.657 -7.552 -5.778 1.00 0.00 H new HETATM 385 N NH2 A 45 23.924 -7.549 -6.885 1.00 0.00 N TER 388 NH2 A 45