USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 204 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 6 THR OG1 : rot 180:sc= -0.137 USER MOD Set 1.2: A 11 THR OG1 : rot 180:sc= -0.0721 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc=-0.00169 (180deg=-0.00169) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -32:sc= 0.0368 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 2 22.529 22.887 -15.116 1.00 0.00 N ATOM 15 CA LYS A 2 23.869 23.512 -15.127 1.00 0.00 C ATOM 16 C LYS A 2 24.901 22.422 -14.739 1.00 0.00 C ATOM 17 O LYS A 2 24.816 21.851 -13.646 1.00 0.00 O ATOM 18 CB LYS A 2 23.813 24.715 -14.140 1.00 0.00 C ATOM 19 CG LYS A 2 25.057 25.640 -13.970 1.00 0.00 C ATOM 20 CD LYS A 2 26.198 25.178 -13.015 1.00 0.00 C ATOM 21 CE LYS A 2 25.973 25.444 -11.510 1.00 0.00 C ATOM 22 NZ LYS A 2 27.114 24.975 -10.710 1.00 0.00 N ATOM 0 HA LYS A 2 24.171 23.898 -16.101 1.00 0.00 H new ATOM 0 HB2 LYS A 2 22.978 25.346 -14.445 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.568 24.316 -13.156 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.493 25.796 -14.957 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.704 26.610 -13.621 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.351 24.108 -13.155 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.120 25.674 -13.317 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.824 26.511 -11.345 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.064 24.941 -11.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.935 25.167 -9.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.239 23.952 -10.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.976 25.474 -11.009 1.00 0.00 H new ATOM 36 N TYR A 3 25.881 22.208 -15.641 1.00 0.00 N ATOM 37 CA TYR A 3 27.118 21.446 -15.377 1.00 0.00 C ATOM 38 C TYR A 3 28.175 22.454 -14.853 1.00 0.00 C ATOM 39 O TYR A 3 28.257 23.590 -15.344 1.00 0.00 O ATOM 40 CB TYR A 3 27.624 20.781 -16.694 1.00 0.00 C ATOM 41 CG TYR A 3 27.992 21.546 -18.016 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.661 22.873 -18.296 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.603 20.806 -19.025 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.897 23.424 -19.539 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.815 21.353 -20.276 1.00 0.00 C ATOM 46 CZ TYR A 3 28.461 22.659 -20.535 1.00 0.00 C ATOM 47 OH TYR A 3 28.690 23.202 -21.772 1.00 0.00 O ATOM 0 H TYR A 3 25.833 22.568 -16.594 1.00 0.00 H new ATOM 0 HA TYR A 3 26.939 20.658 -14.646 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.515 20.217 -16.419 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.860 20.055 -16.973 1.00 0.00 H new ATOM 0 HD1 TYR A 3 27.211 23.480 -17.525 1.00 0.00 H new ATOM 0 HD2 TYR A 3 28.915 19.791 -18.827 1.00 0.00 H new ATOM 0 HE1 TYR A 3 27.639 24.455 -19.730 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.261 20.753 -21.056 1.00 0.00 H new ATOM 0 HH TYR A 3 29.094 22.527 -22.356 1.00 0.00 H new ATOM 57 N GLU A 4 28.943 22.036 -13.832 1.00 0.00 N ATOM 58 CA GLU A 4 30.156 22.765 -13.393 1.00 0.00 C ATOM 59 C GLU A 4 31.231 21.765 -13.862 1.00 0.00 C ATOM 60 O GLU A 4 31.465 20.753 -13.185 1.00 0.00 O ATOM 61 CB GLU A 4 30.144 23.101 -11.880 1.00 0.00 C ATOM 62 CG GLU A 4 31.479 23.656 -11.345 1.00 0.00 C ATOM 63 CD GLU A 4 31.397 24.099 -9.892 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.739 25.125 -9.612 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.991 23.425 -9.023 1.00 0.00 O ATOM 0 H GLU A 4 28.748 21.194 -13.290 1.00 0.00 H new ATOM 0 HA GLU A 4 30.296 23.766 -13.800 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.357 23.830 -11.688 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.888 22.201 -11.321 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.250 22.892 -11.443 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.788 24.501 -11.960 1.00 0.00 H new ATOM 72 N TYR A 5 31.826 22.078 -15.029 1.00 0.00 N ATOM 73 CA TYR A 5 32.677 21.117 -15.746 1.00 0.00 C ATOM 74 C TYR A 5 34.081 21.736 -15.897 1.00 0.00 C ATOM 75 O TYR A 5 34.326 22.485 -16.849 1.00 0.00 O ATOM 76 CB TYR A 5 31.904 20.606 -17.011 1.00 0.00 C ATOM 77 CG TYR A 5 32.166 21.220 -18.406 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.577 22.418 -18.777 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.961 20.552 -19.328 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.753 22.913 -20.055 1.00 0.00 C ATOM 81 CE2 TYR A 5 33.152 21.061 -20.596 1.00 0.00 C ATOM 82 CZ TYR A 5 32.541 22.239 -20.963 1.00 0.00 C ATOM 83 OH TYR A 5 32.710 22.736 -22.229 1.00 0.00 O ATOM 0 H TYR A 5 31.732 22.983 -15.490 1.00 0.00 H new ATOM 0 HA TYR A 5 32.882 20.188 -15.215 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.096 19.536 -17.092 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.840 20.724 -16.805 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.978 22.967 -18.065 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.436 19.623 -19.049 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.270 23.834 -20.344 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.780 20.536 -21.300 1.00 0.00 H new ATOM 0 HH TYR A 5 33.296 22.139 -22.739 1.00 0.00 H new ATOM 93 N THR A 6 34.968 21.411 -14.929 1.00 0.00 N ATOM 94 CA THR A 6 36.384 21.848 -14.926 1.00 0.00 C ATOM 95 C THR A 6 37.190 20.679 -15.540 1.00 0.00 C ATOM 96 O THR A 6 37.121 19.540 -15.063 1.00 0.00 O ATOM 97 CB THR A 6 36.897 22.176 -13.493 1.00 0.00 C ATOM 98 OG1 THR A 6 35.897 22.813 -12.704 1.00 0.00 O ATOM 99 CG2 THR A 6 38.159 23.043 -13.375 1.00 0.00 C ATOM 0 H THR A 6 34.721 20.835 -14.124 1.00 0.00 H new ATOM 0 HA THR A 6 36.499 22.769 -15.498 1.00 0.00 H new ATOM 0 HB THR A 6 37.158 21.181 -13.133 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.255 23.002 -11.812 1.00 0.00 H new ATOM 0 HG21 THR A 6 38.401 23.191 -12.323 1.00 0.00 H new ATOM 0 HG22 THR A 6 38.991 22.544 -13.872 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.982 24.010 -13.846 1.00 0.00 H new ATOM 107 N ILE A 7 37.988 21.044 -16.543 1.00 0.00 N ATOM 108 CA ILE A 7 38.830 20.111 -17.327 1.00 0.00 C ATOM 109 C ILE A 7 40.271 20.360 -16.734 1.00 0.00 C ATOM 110 O ILE A 7 40.767 21.460 -17.021 1.00 0.00 O ATOM 111 CB ILE A 7 38.727 20.215 -18.901 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.301 20.405 -19.527 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.486 19.043 -19.607 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.195 19.352 -19.344 1.00 0.00 C ATOM 0 H ILE A 7 38.076 22.013 -16.847 1.00 0.00 H new ATOM 0 HA ILE A 7 38.492 19.080 -17.218 1.00 0.00 H new ATOM 0 HB ILE A 7 39.219 21.167 -19.101 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.909 21.346 -19.142 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.441 20.534 -20.600 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.393 19.148 -20.688 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.540 19.072 -19.329 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.055 18.091 -19.297 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.291 19.681 -19.857 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.525 18.401 -19.763 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.984 19.226 -18.282 1.00 0.00 H new ATOM 140 N SER A 9 42.327 22.108 -14.618 1.00 0.00 N ATOM 141 CA SER A 9 42.056 23.299 -13.757 1.00 0.00 C ATOM 142 C SER A 9 41.142 24.384 -14.429 1.00 0.00 C ATOM 143 O SER A 9 40.928 25.443 -13.823 1.00 0.00 O ATOM 144 CB SER A 9 43.415 23.905 -13.344 1.00 0.00 C ATOM 145 OG SER A 9 44.113 24.391 -14.483 1.00 0.00 O ATOM 0 HA SER A 9 41.491 22.961 -12.888 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.257 24.717 -12.634 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.016 23.151 -12.837 1.00 0.00 H new ATOM 0 HG SER A 9 43.901 23.832 -15.260 1.00 0.00 H new ATOM 151 N TYR A 10 40.579 24.116 -15.636 1.00 0.00 N ATOM 152 CA TYR A 10 39.900 25.131 -16.480 1.00 0.00 C ATOM 153 C TYR A 10 38.356 24.980 -16.375 1.00 0.00 C ATOM 154 O TYR A 10 37.807 24.031 -16.952 1.00 0.00 O ATOM 155 CB TYR A 10 40.400 24.948 -17.954 1.00 0.00 C ATOM 156 CG TYR A 10 40.286 26.235 -18.796 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.095 26.562 -19.438 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.360 27.118 -18.868 1.00 0.00 C ATOM 159 CE1 TYR A 10 38.974 27.763 -20.109 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.232 28.311 -19.552 1.00 0.00 C ATOM 161 CZ TYR A 10 40.042 28.634 -20.169 1.00 0.00 C ATOM 162 OH TYR A 10 39.915 29.828 -20.828 1.00 0.00 O ATOM 0 H TYR A 10 40.584 23.185 -16.052 1.00 0.00 H new ATOM 0 HA TYR A 10 40.143 26.137 -16.139 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.440 24.621 -17.941 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.823 24.156 -18.431 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.263 25.874 -19.411 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.295 26.870 -18.388 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.041 28.021 -20.588 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.067 28.994 -19.604 1.00 0.00 H new ATOM 0 HH TYR A 10 40.759 30.323 -20.774 1.00 0.00 H new ATOM 172 N THR A 11 37.666 25.898 -15.652 1.00 0.00 N ATOM 173 CA THR A 11 36.199 25.800 -15.380 1.00 0.00 C ATOM 174 C THR A 11 35.419 26.528 -16.518 1.00 0.00 C ATOM 175 O THR A 11 35.815 27.620 -16.946 1.00 0.00 O ATOM 176 CB THR A 11 35.837 26.365 -13.959 1.00 0.00 C ATOM 177 OG1 THR A 11 36.835 26.039 -12.996 1.00 0.00 O ATOM 178 CG2 THR A 11 34.508 25.860 -13.361 1.00 0.00 C ATOM 0 H THR A 11 38.102 26.724 -15.241 1.00 0.00 H new ATOM 0 HA THR A 11 35.904 24.751 -15.372 1.00 0.00 H new ATOM 0 HB THR A 11 35.756 27.436 -14.145 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.580 26.406 -12.124 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.355 26.311 -12.381 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.685 26.136 -14.020 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.544 24.775 -13.260 1.00 0.00 H new ATOM 186 N PHE A 12 34.280 25.927 -16.925 1.00 0.00 N ATOM 187 CA PHE A 12 33.280 26.570 -17.828 1.00 0.00 C ATOM 188 C PHE A 12 31.900 26.184 -17.228 1.00 0.00 C ATOM 189 O PHE A 12 31.646 24.992 -17.004 1.00 0.00 O ATOM 190 CB PHE A 12 33.311 26.201 -19.344 1.00 0.00 C ATOM 191 CG PHE A 12 34.608 25.680 -20.008 1.00 0.00 C ATOM 192 CD1 PHE A 12 34.929 24.330 -19.916 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.414 26.512 -20.773 1.00 0.00 C ATOM 194 CE1 PHE A 12 35.994 23.821 -20.628 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.483 25.994 -21.477 1.00 0.00 C ATOM 196 CZ PHE A 12 36.771 24.648 -21.407 1.00 0.00 C ATOM 0 H PHE A 12 34.021 24.982 -16.641 1.00 0.00 H new ATOM 0 HA PHE A 12 33.511 27.635 -17.851 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.543 25.444 -19.505 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.004 27.089 -19.896 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.342 23.679 -19.285 1.00 0.00 H new ATOM 0 HD2 PHE A 12 35.204 27.570 -20.818 1.00 0.00 H new ATOM 0 HE1 PHE A 12 36.220 22.766 -20.574 1.00 0.00 H new ATOM 0 HE2 PHE A 12 37.095 26.645 -22.084 1.00 0.00 H new ATOM 0 HZ PHE A 12 37.604 24.243 -21.962 1.00 0.00 H new ATOM 206 N ARG A 13 31.017 27.174 -17.012 1.00 0.00 N ATOM 207 CA ARG A 13 29.731 26.972 -16.274 1.00 0.00 C ATOM 208 C ARG A 13 28.611 27.564 -17.170 1.00 0.00 C ATOM 209 O ARG A 13 28.678 28.757 -17.501 1.00 0.00 O ATOM 210 CB ARG A 13 29.716 27.641 -14.870 1.00 0.00 C ATOM 211 CG ARG A 13 30.773 27.160 -13.840 1.00 0.00 C ATOM 212 CD ARG A 13 30.622 27.785 -12.447 1.00 0.00 C ATOM 213 NE ARG A 13 31.680 27.271 -11.541 1.00 0.00 N ATOM 214 CZ ARG A 13 32.026 27.788 -10.333 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.473 28.857 -9.742 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.999 27.181 -9.680 1.00 0.00 N ATOM 0 H ARG A 13 31.160 28.131 -17.335 1.00 0.00 H new ATOM 0 HA ARG A 13 29.587 25.908 -16.085 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.843 28.715 -15.007 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.728 27.490 -14.435 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.708 26.076 -13.749 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.768 27.389 -14.223 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.688 28.871 -12.518 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.638 27.552 -12.040 1.00 0.00 H new ATOM 0 HE ARG A 13 32.197 26.450 -11.856 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.718 29.362 -10.205 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.808 29.165 -8.829 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.453 26.363 -10.087 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.297 27.530 -8.769 1.00 0.00 H new ATOM 230 N GLY A 14 27.612 26.737 -17.558 1.00 0.00 N ATOM 231 CA GLY A 14 26.544 27.162 -18.500 1.00 0.00 C ATOM 232 C GLY A 14 25.215 26.327 -18.460 1.00 0.00 C ATOM 233 O GLY A 14 24.943 25.846 -17.353 1.00 0.00 O ATOM 0 H GLY A 14 27.521 25.774 -17.235 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.300 28.204 -18.295 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.944 27.122 -19.513 1.00 0.00 H new ATOM 237 N PRO A 15 24.336 26.132 -19.523 1.00 0.00 N ATOM 238 CA PRO A 15 22.989 25.471 -19.372 1.00 0.00 C ATOM 239 C PRO A 15 22.843 24.042 -20.030 1.00 0.00 C ATOM 240 O PRO A 15 21.926 23.751 -20.811 1.00 0.00 O ATOM 241 CB PRO A 15 22.162 26.578 -20.050 1.00 0.00 C ATOM 242 CG PRO A 15 23.052 27.279 -21.097 1.00 0.00 C ATOM 243 CD PRO A 15 24.449 26.689 -20.902 1.00 0.00 C ATOM 0 HA PRO A 15 22.709 25.202 -18.354 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.279 26.153 -20.527 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.810 27.296 -19.309 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.687 27.098 -22.108 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.057 28.359 -20.949 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.678 25.920 -21.639 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.230 27.446 -20.978 1.00 0.00 H new ATOM 251 N GLY A 16 23.829 23.213 -19.684 1.00 0.00 N ATOM 252 CA GLY A 16 24.122 21.942 -20.368 1.00 0.00 C ATOM 253 C GLY A 16 24.581 20.844 -19.392 1.00 0.00 C ATOM 254 O GLY A 16 25.076 21.149 -18.301 1.00 0.00 O ATOM 0 H GLY A 16 24.461 23.405 -18.907 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.232 21.604 -20.898 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.897 22.106 -21.117 1.00 0.00 H new ATOM 258 N CYS A 17 24.421 19.557 -19.793 1.00 0.00 N ATOM 259 CA CYS A 17 25.008 18.381 -19.076 1.00 0.00 C ATOM 260 C CYS A 17 25.283 17.254 -20.157 1.00 0.00 C ATOM 261 O CYS A 17 24.489 16.303 -20.185 1.00 0.00 O ATOM 262 CB CYS A 17 24.201 17.971 -17.804 1.00 0.00 C ATOM 263 SG CYS A 17 24.490 16.281 -17.267 1.00 0.00 S ATOM 0 H CYS A 17 23.883 19.299 -20.620 1.00 0.00 H new ATOM 0 HA CYS A 17 25.969 18.627 -18.624 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.457 18.649 -16.990 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.137 18.101 -18.004 1.00 0.00 H new ATOM 268 N PRO A 18 26.367 17.263 -21.022 1.00 0.00 N ATOM 269 CA PRO A 18 26.749 16.096 -21.868 1.00 0.00 C ATOM 270 C PRO A 18 27.615 15.043 -21.092 1.00 0.00 C ATOM 271 O PRO A 18 28.206 15.378 -20.056 1.00 0.00 O ATOM 272 CB PRO A 18 27.469 16.804 -23.035 1.00 0.00 C ATOM 273 CG PRO A 18 28.102 18.085 -22.492 1.00 0.00 C ATOM 274 CD PRO A 18 27.273 18.419 -21.257 1.00 0.00 C ATOM 0 HA PRO A 18 25.918 15.474 -22.201 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.232 16.154 -23.463 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.764 17.036 -23.833 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.151 17.934 -22.238 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.064 18.890 -23.226 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.916 18.588 -20.394 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.701 19.334 -21.411 1.00 0.00 H new ATOM 282 N THR A 19 27.723 13.801 -21.629 1.00 0.00 N ATOM 283 CA THR A 19 28.670 12.758 -21.115 1.00 0.00 C ATOM 284 C THR A 19 30.141 13.041 -21.586 1.00 0.00 C ATOM 285 O THR A 19 30.344 13.520 -22.709 1.00 0.00 O ATOM 286 CB THR A 19 28.154 11.310 -21.383 1.00 0.00 C ATOM 287 OG1 THR A 19 28.968 10.431 -20.622 1.00 0.00 O ATOM 288 CG2 THR A 19 28.109 10.746 -22.821 1.00 0.00 C ATOM 0 H THR A 19 27.165 13.489 -22.424 1.00 0.00 H new ATOM 0 HA THR A 19 28.704 12.828 -20.028 1.00 0.00 H new ATOM 0 HB THR A 19 27.100 11.378 -21.115 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.673 9.507 -20.763 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.722 9.727 -22.800 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.459 11.369 -23.436 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.114 10.743 -23.242 1.00 0.00 H new ATOM 296 N LEU A 20 31.126 12.752 -20.707 1.00 0.00 N ATOM 297 CA LEU A 20 32.556 13.144 -20.899 1.00 0.00 C ATOM 298 C LEU A 20 33.501 12.012 -20.385 1.00 0.00 C ATOM 299 O LEU A 20 33.213 11.372 -19.368 1.00 0.00 O ATOM 300 CB LEU A 20 32.905 14.488 -20.155 1.00 0.00 C ATOM 301 CG LEU A 20 32.238 15.868 -20.504 1.00 0.00 C ATOM 302 CD1 LEU A 20 32.628 16.955 -19.462 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.537 16.411 -21.929 1.00 0.00 C ATOM 0 H LEU A 20 30.960 12.240 -19.841 1.00 0.00 H new ATOM 0 HA LEU A 20 32.705 13.298 -21.968 1.00 0.00 H new ATOM 0 HB2 LEU A 20 32.713 14.312 -19.097 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.980 14.630 -20.264 1.00 0.00 H new ATOM 0 HG LEU A 20 31.169 15.658 -20.473 1.00 0.00 H new ATOM 0 HD11 LEU A 20 32.153 17.900 -19.727 1.00 0.00 H new ATOM 0 HD12 LEU A 20 32.294 16.646 -18.472 1.00 0.00 H new ATOM 0 HD13 LEU A 20 33.711 17.082 -19.456 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.031 17.366 -22.068 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.612 16.549 -22.048 1.00 0.00 H new ATOM 0 HD23 LEU A 20 32.179 15.699 -22.672 1.00 0.00 H new ATOM 315 N LYS A 21 34.684 11.867 -21.038 1.00 0.00 N ATOM 316 CA LYS A 21 35.844 11.019 -20.624 1.00 0.00 C ATOM 317 C LYS A 21 36.109 10.839 -19.067 1.00 0.00 C ATOM 318 O LYS A 21 35.789 11.830 -18.398 1.00 0.00 O ATOM 319 CB LYS A 21 37.191 11.529 -21.262 1.00 0.00 C ATOM 320 CG LYS A 21 37.363 11.914 -22.761 1.00 0.00 C ATOM 321 CD LYS A 21 37.198 10.781 -23.796 1.00 0.00 C ATOM 322 CE LYS A 21 37.399 11.241 -25.247 1.00 0.00 C ATOM 323 NZ LYS A 21 37.228 10.106 -26.167 1.00 0.00 N ATOM 0 H LYS A 21 34.868 12.361 -21.911 1.00 0.00 H new ATOM 0 HA LYS A 21 35.535 10.043 -20.998 1.00 0.00 H new ATOM 0 HB2 LYS A 21 37.484 12.408 -20.688 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.933 10.756 -21.061 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.640 12.696 -22.996 1.00 0.00 H new ATOM 0 HG3 LYS A 21 38.355 12.348 -22.888 1.00 0.00 H new ATOM 0 HD2 LYS A 21 37.913 9.989 -23.572 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.202 10.350 -23.695 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.683 12.027 -25.490 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.394 11.669 -25.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.366 10.429 -27.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.927 9.369 -25.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.269 9.716 -26.063 1.00 0.00 H new ATOM 337 N PRO A 22 36.683 9.740 -18.434 1.00 0.00 N ATOM 338 CA PRO A 22 36.901 9.683 -16.959 1.00 0.00 C ATOM 339 C PRO A 22 38.049 10.616 -16.455 1.00 0.00 C ATOM 340 O PRO A 22 39.030 10.831 -17.177 1.00 0.00 O ATOM 341 CB PRO A 22 37.153 8.185 -16.700 1.00 0.00 C ATOM 342 CG PRO A 22 37.715 7.616 -18.001 1.00 0.00 C ATOM 343 CD PRO A 22 37.018 8.439 -19.077 1.00 0.00 C ATOM 0 HA PRO A 22 36.050 10.064 -16.395 1.00 0.00 H new ATOM 0 HB2 PRO A 22 37.855 8.045 -15.878 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.230 7.678 -16.420 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.798 7.724 -18.052 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.495 6.553 -18.103 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.667 8.584 -19.941 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.120 7.936 -19.434 1.00 0.00 H new ATOM 361 N ILE A 24 37.177 14.040 -15.112 1.00 0.00 N ATOM 362 CA ILE A 24 36.705 15.462 -15.182 1.00 0.00 C ATOM 363 C ILE A 24 35.744 15.578 -13.949 1.00 0.00 C ATOM 364 O ILE A 24 34.894 14.705 -13.718 1.00 0.00 O ATOM 365 CB ILE A 24 36.058 15.823 -16.583 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.069 15.726 -17.804 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.347 17.229 -16.605 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.461 15.515 -19.195 1.00 0.00 C ATOM 0 HA ILE A 24 37.508 16.197 -15.124 1.00 0.00 H new ATOM 0 HB ILE A 24 35.299 15.051 -16.712 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.660 16.641 -17.828 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.759 14.906 -17.608 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.927 17.409 -17.595 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.548 17.244 -15.864 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.073 18.008 -16.372 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.258 15.467 -19.937 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.896 14.583 -19.208 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.796 16.345 -19.431 1.00 0.00 H new ATOM 380 N THR A 25 35.809 16.740 -13.264 1.00 0.00 N ATOM 381 CA THR A 25 34.823 17.122 -12.178 1.00 0.00 C ATOM 382 C THR A 25 33.535 17.873 -12.658 1.00 0.00 C ATOM 383 O THR A 25 33.097 18.924 -12.175 1.00 0.00 O ATOM 384 CB THR A 25 35.572 17.764 -11.005 1.00 0.00 C ATOM 385 OG1 THR A 25 34.731 17.735 -9.861 1.00 0.00 O ATOM 386 CG2 THR A 25 36.115 19.198 -11.157 1.00 0.00 C ATOM 0 H THR A 25 36.528 17.444 -13.429 1.00 0.00 H new ATOM 0 HA THR A 25 34.371 16.201 -11.811 1.00 0.00 H new ATOM 0 HB THR A 25 36.474 17.156 -10.933 1.00 0.00 H new ATOM 0 HG1 THR A 25 35.198 18.141 -9.101 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.616 19.497 -10.236 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.824 19.233 -11.984 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.289 19.880 -11.358 1.00 0.00 H new ATOM 394 N VAL A 26 32.931 17.135 -13.569 1.00 0.00 N ATOM 395 CA VAL A 26 31.646 17.417 -14.267 1.00 0.00 C ATOM 396 C VAL A 26 30.506 17.034 -13.271 1.00 0.00 C ATOM 397 O VAL A 26 30.354 15.862 -12.914 1.00 0.00 O ATOM 398 CB VAL A 26 31.611 16.781 -15.713 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.786 15.246 -15.879 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.407 17.262 -16.579 1.00 0.00 C ATOM 0 H VAL A 26 33.338 16.253 -13.879 1.00 0.00 H new ATOM 0 HA VAL A 26 31.507 18.471 -14.508 1.00 0.00 H new ATOM 0 HB VAL A 26 32.551 17.189 -16.086 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.735 14.986 -16.936 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.753 14.945 -15.477 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.992 14.729 -15.340 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.449 16.784 -17.558 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.473 16.995 -16.084 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.456 18.344 -16.701 1.00 0.00 H new ATOM 410 N ARG A 27 29.815 18.087 -12.811 1.00 0.00 N ATOM 411 CA ARG A 27 28.835 18.036 -11.700 1.00 0.00 C ATOM 412 C ARG A 27 27.497 18.488 -12.357 1.00 0.00 C ATOM 413 O ARG A 27 27.187 19.682 -12.432 1.00 0.00 O ATOM 414 CB ARG A 27 29.415 18.925 -10.562 1.00 0.00 C ATOM 415 CG ARG A 27 28.666 18.877 -9.211 1.00 0.00 C ATOM 416 CD ARG A 27 29.329 19.723 -8.110 1.00 0.00 C ATOM 417 NE ARG A 27 28.538 19.637 -6.856 1.00 0.00 N ATOM 418 CZ ARG A 27 28.780 20.315 -5.704 1.00 0.00 C ATOM 419 NH1 ARG A 27 29.779 21.185 -5.493 1.00 0.00 N ATOM 420 NH2 ARG A 27 27.955 20.097 -4.698 1.00 0.00 N ATOM 0 H ARG A 27 29.919 19.022 -13.205 1.00 0.00 H new ATOM 0 HA ARG A 27 28.647 17.072 -11.227 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.450 18.630 -10.391 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.431 19.958 -10.909 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.644 19.225 -9.359 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.605 17.842 -8.875 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.346 19.372 -7.933 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.402 20.762 -8.433 1.00 0.00 H new ATOM 0 HE ARG A 27 27.735 19.008 -6.860 1.00 0.00 H new ATOM 0 HH11 ARG A 27 30.444 21.388 -6.239 1.00 0.00 H new ATOM 0 HH12 ARG A 27 29.873 21.643 -4.587 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.179 19.444 -4.807 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.093 20.581 -3.811 1.00 0.00 H new ATOM 434 N CYS A 28 26.753 17.475 -12.843 1.00 0.00 N ATOM 435 CA CYS A 28 25.562 17.633 -13.716 1.00 0.00 C ATOM 436 C CYS A 28 24.320 18.150 -12.953 1.00 0.00 C ATOM 437 O CYS A 28 24.044 17.708 -11.834 1.00 0.00 O ATOM 438 CB CYS A 28 25.288 16.233 -14.301 1.00 0.00 C ATOM 439 SG CYS A 28 23.857 16.141 -15.385 1.00 0.00 S ATOM 0 H CYS A 28 26.965 16.499 -12.637 1.00 0.00 H new ATOM 0 HA CYS A 28 25.758 18.379 -14.486 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.168 15.907 -14.855 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.150 15.531 -13.479 1.00 0.00 H new