USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0319 (180deg=-0.0319) USER MOD Single : A 3 SER OG : rot 180:sc= 0.347 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.819 21.393 26.181 1.00 0.00 N ATOM 2 CA GLY A 1 20.737 21.163 25.083 1.00 0.00 C ATOM 3 C GLY A 1 21.478 22.439 24.711 1.00 0.00 C ATOM 4 O GLY A 1 21.102 23.517 25.165 1.00 0.00 O ATOM 0 H2 GLY A 1 19.327 20.507 26.414 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.454 20.390 25.360 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.188 20.792 24.217 1.00 0.00 H new ATOM 8 N LEU A 2 22.505 22.256 23.878 1.00 0.00 N ATOM 9 CA LEU A 2 23.376 23.296 23.369 1.00 0.00 C ATOM 10 C LEU A 2 23.831 23.049 21.937 1.00 0.00 C ATOM 11 O LEU A 2 24.391 23.969 21.346 1.00 0.00 O ATOM 12 CB LEU A 2 24.597 23.493 24.263 1.00 0.00 C ATOM 13 CG LEU A 2 24.273 24.130 25.612 1.00 0.00 C ATOM 14 CD1 LEU A 2 25.552 24.190 26.440 1.00 0.00 C ATOM 15 CD2 LEU A 2 23.759 25.562 25.510 1.00 0.00 C ATOM 0 H LEU A 2 22.756 21.331 23.529 1.00 0.00 H new ATOM 0 HA LEU A 2 22.774 24.205 23.373 1.00 0.00 H new ATOM 0 HB2 LEU A 2 25.072 22.527 24.432 1.00 0.00 H new ATOM 0 HB3 LEU A 2 25.322 24.118 23.741 1.00 0.00 H new ATOM 0 HG LEU A 2 23.491 23.515 26.058 1.00 0.00 H new ATOM 0 HD11 LEU A 2 25.338 24.643 27.408 1.00 0.00 H new ATOM 0 HD12 LEU A 2 25.937 23.181 26.589 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.297 24.789 25.916 1.00 0.00 H new ATOM 0 HD21 LEU A 2 23.551 25.946 26.509 1.00 0.00 H new ATOM 0 HD22 LEU A 2 24.513 26.186 25.031 1.00 0.00 H new ATOM 0 HD23 LEU A 2 22.845 25.579 24.917 1.00 0.00 H new ATOM 27 N SER A 3 23.660 21.867 21.339 1.00 0.00 N ATOM 28 CA SER A 3 24.266 21.396 20.110 1.00 0.00 C ATOM 29 C SER A 3 23.296 20.635 19.217 1.00 0.00 C ATOM 30 O SER A 3 22.094 20.890 19.236 1.00 0.00 O ATOM 31 CB SER A 3 25.501 20.579 20.479 1.00 0.00 C ATOM 32 OG SER A 3 26.366 20.428 19.375 1.00 0.00 O ATOM 0 H SER A 3 23.041 21.164 21.743 1.00 0.00 H new ATOM 0 HA SER A 3 24.563 22.252 19.503 1.00 0.00 H new ATOM 0 HB2 SER A 3 26.032 21.068 21.295 1.00 0.00 H new ATOM 0 HB3 SER A 3 25.195 19.597 20.841 1.00 0.00 H new ATOM 0 HG SER A 3 27.149 19.902 19.642 1.00 0.00 H new ATOM 38 N GLN A 4 23.819 19.710 18.408 1.00 0.00 N ATOM 39 CA GLN A 4 23.055 18.798 17.580 1.00 0.00 C ATOM 40 C GLN A 4 23.303 17.361 18.019 1.00 0.00 C ATOM 41 O GLN A 4 24.337 17.037 18.601 1.00 0.00 O ATOM 42 CB GLN A 4 23.468 19.038 16.131 1.00 0.00 C ATOM 43 CG GLN A 4 22.889 20.343 15.592 1.00 0.00 C ATOM 44 CD GLN A 4 23.475 20.677 14.228 1.00 0.00 C ATOM 45 OE1 GLN A 4 22.853 20.454 13.190 1.00 0.00 O ATOM 46 NE2 GLN A 4 24.704 21.197 14.204 1.00 0.00 N ATOM 0 H GLN A 4 24.826 19.578 18.315 1.00 0.00 H new ATOM 0 HA GLN A 4 21.984 18.973 17.681 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.555 19.065 16.062 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.130 18.206 15.513 1.00 0.00 H new ATOM 0 HG2 GLN A 4 21.805 20.260 15.516 1.00 0.00 H new ATOM 0 HG3 GLN A 4 23.098 21.154 16.290 1.00 0.00 H new ATOM 0 HE21 GLN A 4 25.200 21.373 15.077 1.00 0.00 H new ATOM 0 HE22 GLN A 4 25.147 21.418 13.312 1.00 0.00 H new ATOM 55 N GLY A 5 22.347 16.487 17.696 1.00 0.00 N ATOM 56 CA GLY A 5 22.316 15.119 18.169 1.00 0.00 C ATOM 57 C GLY A 5 20.950 14.485 17.950 1.00 0.00 C ATOM 58 O GLY A 5 20.276 14.786 16.967 1.00 0.00 O ATOM 0 H GLY A 5 21.563 16.723 17.087 1.00 0.00 H new ATOM 0 HA2 GLY A 5 23.077 14.536 17.650 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.564 15.094 19.230 1.00 0.00 H new ATOM 62 N VAL A 6 20.543 13.633 18.895 1.00 0.00 N ATOM 63 CA VAL A 6 19.313 12.875 18.797 1.00 0.00 C ATOM 64 C VAL A 6 18.352 13.151 19.944 1.00 0.00 C ATOM 65 O VAL A 6 17.157 12.887 19.823 1.00 0.00 O ATOM 66 CB VAL A 6 19.569 11.381 18.621 1.00 0.00 C ATOM 67 CG1 VAL A 6 20.195 11.100 17.258 1.00 0.00 C ATOM 68 CG2 VAL A 6 20.473 10.771 19.689 1.00 0.00 C ATOM 0 H VAL A 6 21.068 13.455 19.751 1.00 0.00 H new ATOM 0 HA VAL A 6 18.819 13.227 17.891 1.00 0.00 H new ATOM 0 HB VAL A 6 18.587 10.916 18.713 1.00 0.00 H new ATOM 0 HG11 VAL A 6 20.370 10.029 17.152 1.00 0.00 H new ATOM 0 HG12 VAL A 6 19.520 11.437 16.471 1.00 0.00 H new ATOM 0 HG13 VAL A 6 21.143 11.632 17.176 1.00 0.00 H new ATOM 0 HG21 VAL A 6 20.604 9.707 19.491 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.444 11.266 19.670 1.00 0.00 H new ATOM 0 HG23 VAL A 6 20.017 10.904 20.670 1.00 0.00 H new ATOM 78 N GLU A 7 18.786 13.761 21.050 1.00 0.00 N ATOM 79 CA GLU A 7 17.962 14.181 22.166 1.00 0.00 C ATOM 80 C GLU A 7 17.792 15.692 22.236 1.00 0.00 C ATOM 81 O GLU A 7 18.674 16.354 22.779 1.00 0.00 O ATOM 82 CB GLU A 7 18.537 13.614 23.460 1.00 0.00 C ATOM 83 CG GLU A 7 18.804 12.111 23.477 1.00 0.00 C ATOM 84 CD GLU A 7 17.685 11.264 22.888 1.00 0.00 C ATOM 85 OE1 GLU A 7 16.490 11.477 23.185 1.00 0.00 O ATOM 86 OE2 GLU A 7 17.998 10.315 22.137 1.00 0.00 O1- ATOM 0 H GLU A 7 19.772 13.982 21.190 1.00 0.00 H new ATOM 0 HA GLU A 7 16.959 13.782 22.016 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.472 14.131 23.675 1.00 0.00 H new ATOM 0 HB3 GLU A 7 17.849 13.849 24.272 1.00 0.00 H new ATOM 0 HG2 GLU A 7 19.722 11.912 22.925 1.00 0.00 H new ATOM 0 HG3 GLU A 7 18.977 11.797 24.506 1.00 0.00 H new ATOM 93 N PRO A 8 16.715 16.293 21.724 1.00 0.00 N ATOM 94 CA PRO A 8 16.507 17.728 21.760 1.00 0.00 C ATOM 95 C PRO A 8 16.127 18.160 23.169 1.00 0.00 C ATOM 96 O PRO A 8 14.980 17.990 23.578 1.00 0.00 O ATOM 97 CB PRO A 8 15.487 18.058 20.674 1.00 0.00 C ATOM 98 CG PRO A 8 14.749 16.741 20.449 1.00 0.00 C ATOM 99 CD PRO A 8 15.730 15.654 20.875 1.00 0.00 C ATOM 0 HA PRO A 8 17.410 18.298 21.539 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.806 18.848 20.992 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.973 18.404 19.762 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.833 16.697 21.038 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.462 16.624 19.404 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.215 14.857 21.411 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.205 15.199 20.006 1.00 0.00 H new ATOM 107 N ASP A 9 17.072 18.723 23.924 1.00 0.00 N ATOM 108 CA ASP A 9 16.969 19.280 25.257 1.00 0.00 C ATOM 109 C ASP A 9 16.132 20.551 25.294 1.00 0.00 C ATOM 110 O ASP A 9 15.081 20.626 25.927 1.00 0.00 O ATOM 111 CB ASP A 9 18.373 19.410 25.841 1.00 0.00 C ATOM 112 CG ASP A 9 18.739 20.704 26.555 1.00 0.00 C ATOM 113 OD1 ASP A 9 18.033 21.069 27.520 1.00 0.00 O ATOM 0 H ASP A 9 18.026 18.804 23.571 1.00 0.00 H new ATOM 0 HA ASP A 9 16.412 18.604 25.905 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.518 18.590 26.544 1.00 0.00 H new ATOM 0 HB3 ASP A 9 19.086 19.265 25.029 1.00 0.00 H new ATOM 118 N ILE A 10 16.600 21.591 24.600 1.00 0.00 N ATOM 119 CA ILE A 10 15.815 22.745 24.212 1.00 0.00 C ATOM 120 C ILE A 10 14.939 22.308 23.047 1.00 0.00 C ATOM 121 O ILE A 10 15.235 21.327 22.367 1.00 0.00 O ATOM 122 CB ILE A 10 16.738 23.920 23.899 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.601 24.212 25.122 1.00 0.00 C ATOM 124 CG2 ILE A 10 15.980 25.183 23.496 1.00 0.00 C ATOM 125 CD1 ILE A 10 18.471 25.464 25.036 1.00 0.00 C ATOM 0 H ILE A 10 17.569 21.646 24.287 1.00 0.00 H new ATOM 0 HA ILE A 10 15.166 23.102 25.011 1.00 0.00 H new ATOM 0 HB ILE A 10 17.353 23.634 23.045 1.00 0.00 H new ATOM 0 HG12 ILE A 10 16.949 24.304 25.990 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.249 23.354 25.300 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.691 25.982 23.286 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.386 24.982 22.604 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.321 25.487 24.309 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.042 25.575 25.958 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.157 25.373 24.194 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.837 26.339 24.895 1.00 0.00 H new ATOM 137 N GLY A 11 13.817 22.979 22.778 1.00 0.00 N ATOM 138 CA GLY A 11 13.043 22.904 21.556 1.00 0.00 C ATOM 139 C GLY A 11 13.910 22.875 20.304 1.00 0.00 C ATOM 140 O GLY A 11 13.758 22.015 19.440 1.00 0.00 O ATOM 0 H GLY A 11 13.408 23.625 23.453 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.420 22.010 21.581 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.370 23.760 21.506 1.00 0.00 H new ATOM 144 N GLN A 12 14.878 23.791 20.224 1.00 0.00 N ATOM 145 CA GLN A 12 15.822 23.925 19.134 1.00 0.00 C ATOM 146 C GLN A 12 16.958 22.911 19.087 1.00 0.00 C ATOM 147 O GLN A 12 17.277 22.434 18.001 1.00 0.00 O ATOM 148 CB GLN A 12 16.413 25.331 19.157 1.00 0.00 C ATOM 149 CG GLN A 12 17.175 25.753 17.904 1.00 0.00 C ATOM 150 CD GLN A 12 17.708 27.167 18.086 1.00 0.00 C ATOM 151 OE1 GLN A 12 16.992 28.100 18.442 1.00 0.00 O ATOM 152 NE2 GLN A 12 18.963 27.487 17.765 1.00 0.00 N ATOM 0 H GLN A 12 15.024 24.487 20.955 1.00 0.00 H new ATOM 0 HA GLN A 12 15.236 23.726 18.237 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.604 26.042 19.324 1.00 0.00 H new ATOM 0 HB3 GLN A 12 17.086 25.408 20.011 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.999 25.064 17.717 1.00 0.00 H new ATOM 0 HG3 GLN A 12 16.519 25.709 17.035 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.612 26.762 17.461 1.00 0.00 H new ATOM 0 HE22 GLN A 12 19.273 28.457 17.824 1.00 0.00 H new ATOM 161 N THR A 13 17.654 22.651 20.196 1.00 0.00 N ATOM 162 CA THR A 13 18.972 22.054 20.286 1.00 0.00 C ATOM 163 C THR A 13 19.108 20.876 21.240 1.00 0.00 C ATOM 164 O THR A 13 18.285 20.703 22.136 1.00 0.00 O ATOM 165 CB THR A 13 20.039 23.083 20.651 1.00 0.00 C ATOM 166 OG1 THR A 13 19.639 23.776 21.811 1.00 0.00 O ATOM 167 CG2 THR A 13 20.313 24.065 19.516 1.00 0.00 C ATOM 0 H THR A 13 17.276 22.871 21.117 1.00 0.00 H new ATOM 0 HA THR A 13 19.123 21.664 19.280 1.00 0.00 H new ATOM 0 HB THR A 13 20.970 22.548 20.836 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.323 24.437 22.050 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.079 24.775 19.827 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.659 23.519 18.638 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.397 24.603 19.271 1.00 0.00 H new ATOM 175 N TYR A 14 20.203 20.131 21.081 1.00 0.00 N ATOM 176 CA TYR A 14 20.404 18.783 21.574 1.00 0.00 C ATOM 177 C TYR A 14 21.618 18.715 22.490 1.00 0.00 C ATOM 178 O TYR A 14 22.316 19.706 22.692 1.00 0.00 O ATOM 179 CB TYR A 14 20.569 17.842 20.384 1.00 0.00 C ATOM 180 CG TYR A 14 19.476 17.856 19.344 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.347 18.952 18.481 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.654 16.741 19.139 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.320 19.022 17.533 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.666 16.767 18.147 1.00 0.00 C ATOM 185 CZ TYR A 14 17.441 17.932 17.387 1.00 0.00 C ATOM 186 OH TYR A 14 16.379 17.943 16.530 1.00 0.00 O ATOM 0 H TYR A 14 21.016 20.480 20.574 1.00 0.00 H new ATOM 0 HA TYR A 14 19.537 18.479 22.160 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.510 18.083 19.890 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.660 16.825 20.766 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.057 19.763 18.549 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.782 15.858 19.748 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.203 19.903 16.920 1.00 0.00 H new ATOM 0 HE2 TYR A 14 17.070 15.885 17.963 1.00 0.00 H new ATOM 0 HH TYR A 14 15.904 17.087 16.586 1.00 0.00 H new ATOM 196 N PHE A 15 21.899 17.535 23.046 1.00 0.00 N ATOM 197 CA PHE A 15 23.026 17.386 23.944 1.00 0.00 C ATOM 198 C PHE A 15 24.370 17.659 23.283 1.00 0.00 C ATOM 199 O PHE A 15 24.566 17.370 22.105 1.00 0.00 O ATOM 200 CB PHE A 15 23.016 15.980 24.537 1.00 0.00 C ATOM 201 CG PHE A 15 22.007 15.899 25.658 1.00 0.00 C ATOM 202 CD1 PHE A 15 20.635 15.958 25.385 1.00 0.00 C ATOM 203 CD2 PHE A 15 22.426 15.974 26.991 1.00 0.00 C ATOM 204 CE1 PHE A 15 19.684 16.106 26.402 1.00 0.00 C ATOM 205 CE2 PHE A 15 21.480 16.117 28.014 1.00 0.00 C ATOM 206 CZ PHE A 15 20.111 16.192 27.733 1.00 0.00 C ATOM 0 H PHE A 15 21.363 16.682 22.887 1.00 0.00 H new ATOM 0 HA PHE A 15 22.911 18.137 24.726 1.00 0.00 H new ATOM 0 HB2 PHE A 15 22.772 15.252 23.763 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.008 15.727 24.911 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.301 15.887 24.361 1.00 0.00 H new ATOM 0 HD2 PHE A 15 23.478 15.922 27.231 1.00 0.00 H new ATOM 0 HE1 PHE A 15 18.632 16.153 26.162 1.00 0.00 H new ATOM 0 HE2 PHE A 15 21.814 16.170 29.040 1.00 0.00 H new ATOM 0 HZ PHE A 15 19.394 16.314 28.531 1.00 0.00 H new ATOM 216 N GLU A 16 25.310 18.246 24.027 1.00 0.00 N ATOM 217 CA GLU A 16 26.657 18.565 23.600 1.00 0.00 C ATOM 218 C GLU A 16 27.385 17.278 23.239 1.00 0.00 C ATOM 219 O GLU A 16 27.780 16.501 24.105 1.00 0.00 O ATOM 220 CB GLU A 16 27.348 19.413 24.665 1.00 0.00 C ATOM 221 CG GLU A 16 28.630 20.145 24.280 1.00 0.00 C ATOM 222 CD GLU A 16 28.331 21.489 23.631 1.00 0.00 C ATOM 223 OE1 GLU A 16 28.137 21.535 22.398 1.00 0.00 O1- ATOM 224 OE2 GLU A 16 28.351 22.514 24.348 1.00 0.00 O ATOM 0 H GLU A 16 25.134 18.523 24.993 1.00 0.00 H new ATOM 0 HA GLU A 16 26.656 19.175 22.697 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.632 20.156 25.016 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.575 18.765 25.512 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.244 20.297 25.168 1.00 0.00 H new ATOM 0 HG3 GLU A 16 29.210 19.529 23.593 1.00 0.00 H new ATOM 231 N GLU A 17 27.559 17.096 21.928 1.00 0.00 N ATOM 232 CA GLU A 17 28.340 16.010 21.371 1.00 0.00 C ATOM 233 C GLU A 17 29.826 16.143 21.672 1.00 0.00 C ATOM 234 O GLU A 17 30.447 15.154 22.058 1.00 0.00 O ATOM 235 CB GLU A 17 28.098 16.056 19.865 1.00 0.00 C ATOM 236 CG GLU A 17 29.036 15.113 19.116 1.00 0.00 C ATOM 237 CD GLU A 17 28.682 14.851 17.660 1.00 0.00 C ATOM 238 OE1 GLU A 17 28.187 15.778 16.983 1.00 0.00 O ATOM 239 OE2 GLU A 17 28.914 13.712 17.199 1.00 0.00 O1- ATOM 0 H GLU A 17 27.153 17.711 21.222 1.00 0.00 H new ATOM 0 HA GLU A 17 28.035 15.062 21.814 1.00 0.00 H new ATOM 0 HB2 GLU A 17 27.064 15.785 19.654 1.00 0.00 H new ATOM 0 HB3 GLU A 17 28.241 17.075 19.504 1.00 0.00 H new ATOM 0 HG2 GLU A 17 30.044 15.525 19.157 1.00 0.00 H new ATOM 0 HG3 GLU A 17 29.059 14.159 19.643 1.00 0.00 H new ATOM 246 N SER A 18 30.384 17.342 21.492 1.00 0.00 N ATOM 247 CA SER A 18 31.747 17.768 21.738 1.00 0.00 C ATOM 248 C SER A 18 31.871 19.215 21.283 1.00 0.00 C ATOM 249 O SER A 18 31.351 19.578 20.231 1.00 0.00 O ATOM 250 CB SER A 18 32.699 16.926 20.893 1.00 0.00 C ATOM 251 OG SER A 18 34.044 17.317 21.042 1.00 0.00 O ATOM 0 H SER A 18 29.824 18.115 21.131 1.00 0.00 H new ATOM 0 HA SER A 18 31.990 17.659 22.795 1.00 0.00 H new ATOM 0 HB2 SER A 18 32.596 15.877 21.172 1.00 0.00 H new ATOM 0 HB3 SER A 18 32.415 17.006 19.844 1.00 0.00 H new ATOM 0 HG SER A 18 34.614 16.748 20.483 1.00 0.00 H new ATOM 257 N ARG A 19 32.549 20.051 22.074 1.00 0.00 N ATOM 258 CA ARG A 19 32.987 21.381 21.704 1.00 0.00 C ATOM 259 C ARG A 19 34.244 21.705 22.499 1.00 0.00 C ATOM 260 O ARG A 19 34.202 22.311 23.567 1.00 0.00 O ATOM 261 CB ARG A 19 31.936 22.447 21.997 1.00 0.00 C ATOM 262 CG ARG A 19 30.838 22.533 20.940 1.00 0.00 C ATOM 263 CD ARG A 19 30.025 23.810 21.137 1.00 0.00 C ATOM 264 NE ARG A 19 29.066 24.038 20.056 1.00 0.00 N ATOM 265 CZ ARG A 19 27.746 24.222 20.196 1.00 0.00 C ATOM 266 NH1 ARG A 19 27.139 23.893 21.344 1.00 0.00 N1+ ATOM 267 NH2 ARG A 19 27.002 24.690 19.184 1.00 0.00 N ATOM 0 H ARG A 19 32.814 19.800 23.027 1.00 0.00 H new ATOM 0 HA ARG A 19 33.171 21.388 20.630 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.481 22.239 22.965 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.427 23.417 22.077 1.00 0.00 H new ATOM 0 HG2 ARG A 19 31.279 22.523 19.943 1.00 0.00 H new ATOM 0 HG3 ARG A 19 30.186 21.662 21.009 1.00 0.00 H new ATOM 0 HD2 ARG A 19 29.491 23.754 22.086 1.00 0.00 H new ATOM 0 HD3 ARG A 19 30.703 24.661 21.202 1.00 0.00 H new ATOM 0 HE ARG A 19 29.437 24.059 19.106 1.00 0.00 H new ATOM 0 HH11 ARG A 19 27.682 23.502 22.114 1.00 0.00 H new ATOM 0 HH12 ARG A 19 26.134 24.034 21.448 1.00 0.00 H new ATOM 0 HH21 ARG A 19 27.439 24.912 18.290 1.00 0.00 H new ATOM 0 HH22 ARG A 19 25.998 24.824 19.308 1.00 0.00 H new ATOM 281 N ILE A 20 35.392 21.348 21.916 1.00 0.00 N ATOM 282 CA ILE A 20 36.665 21.934 22.286 1.00 0.00 C ATOM 283 C ILE A 20 36.644 23.445 22.107 1.00 0.00 C ATOM 284 O ILE A 20 36.233 23.927 21.052 1.00 0.00 O ATOM 285 CB ILE A 20 37.819 21.282 21.528 1.00 0.00 C ATOM 286 CG1 ILE A 20 37.844 19.766 21.697 1.00 0.00 C ATOM 287 CG2 ILE A 20 39.181 21.847 21.919 1.00 0.00 C ATOM 288 CD1 ILE A 20 37.930 19.275 23.140 1.00 0.00 C ATOM 0 H ILE A 20 35.456 20.647 21.178 1.00 0.00 H new ATOM 0 HA ILE A 20 36.831 21.737 23.345 1.00 0.00 H new ATOM 0 HB ILE A 20 37.633 21.520 20.481 1.00 0.00 H new ATOM 0 HG12 ILE A 20 36.945 19.351 21.242 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.695 19.369 21.143 1.00 0.00 H new ATOM 0 HG21 ILE A 20 39.961 21.345 21.347 1.00 0.00 H new ATOM 0 HG22 ILE A 20 39.206 22.916 21.706 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.350 21.685 22.984 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.942 18.185 23.153 1.00 0.00 H new ATOM 0 HD12 ILE A 20 38.843 19.654 23.599 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.066 19.635 23.699 1.00 0.00 H new ATOM 300 N ASN A 21 37.116 24.193 23.107 1.00 0.00 N ATOM 301 CA ASN A 21 37.168 25.640 23.149 1.00 0.00 C ATOM 302 C ASN A 21 37.829 26.226 21.909 1.00 0.00 C ATOM 303 O ASN A 21 38.728 25.624 21.324 1.00 0.00 O ATOM 304 CB ASN A 21 37.801 26.095 24.461 1.00 0.00 C ATOM 305 CG ASN A 21 36.762 26.180 25.570 1.00 0.00 C ATOM 306 OD1 ASN A 21 36.210 25.182 26.029 1.00 0.00 O ATOM 307 ND2 ASN A 21 36.471 27.378 26.082 1.00 0.00 N ATOM 0 H ASN A 21 37.493 23.771 23.956 1.00 0.00 H new ATOM 0 HA ASN A 21 36.152 26.035 23.129 1.00 0.00 H new ATOM 0 HB2 ASN A 21 38.589 25.399 24.749 1.00 0.00 H new ATOM 0 HB3 ASN A 21 38.271 27.069 24.323 1.00 0.00 H new ATOM 0 HD21 ASN A 21 35.798 27.457 26.844 1.00 0.00 H new ATOM 0 HD22 ASN A 21 36.922 28.214 25.711 1.00 0.00 H new ATOM 314 N GLN A 22 37.379 27.404 21.473 1.00 0.00 N ATOM 315 CA GLN A 22 37.795 28.145 20.298 1.00 0.00 C ATOM 316 C GLN A 22 37.846 27.340 19.007 1.00 0.00 C ATOM 317 O GLN A 22 38.868 26.729 18.700 1.00 0.00 O ATOM 318 CB GLN A 22 39.060 28.951 20.579 1.00 0.00 C ATOM 319 CG GLN A 22 39.445 29.931 19.474 1.00 0.00 C ATOM 320 CD GLN A 22 40.485 30.932 19.956 1.00 0.00 C ATOM 321 OE1 GLN A 22 40.189 31.874 20.688 1.00 0.00 O ATOM 322 NE2 GLN A 22 41.758 30.740 19.605 1.00 0.00 N ATOM 0 H GLN A 22 36.650 27.901 21.984 1.00 0.00 H new ATOM 0 HA GLN A 22 36.995 28.856 20.094 1.00 0.00 H new ATOM 0 HB2 GLN A 22 38.924 29.505 21.507 1.00 0.00 H new ATOM 0 HB3 GLN A 22 39.888 28.260 20.739 1.00 0.00 H new ATOM 0 HG2 GLN A 22 39.837 29.381 18.618 1.00 0.00 H new ATOM 0 HG3 GLN A 22 38.557 30.463 19.132 1.00 0.00 H new ATOM 0 HE21 GLN A 22 42.007 29.959 18.998 1.00 0.00 H new ATOM 0 HE22 GLN A 22 42.482 31.374 19.944 1.00 0.00 H new ATOM 331 N ASP A 23 36.742 27.318 18.259 1.00 0.00 N ATOM 332 CA ASP A 23 36.502 26.591 17.029 1.00 0.00 C ATOM 333 C ASP A 23 37.544 26.790 15.937 1.00 0.00 C ATOM 334 O ASP A 23 38.187 25.802 15.521 1.00 0.00 O ATOM 335 CB ASP A 23 35.090 26.898 16.536 1.00 0.00 C ATOM 336 CG ASP A 23 34.865 28.255 15.886 1.00 0.00 C ATOM 337 OD1 ASP A 23 34.731 29.269 16.604 1.00 0.00 O ATOM 338 OD2 ASP A 23 34.665 28.362 14.656 1.00 0.00 O1- ATOM 339 OXT ASP A 23 37.800 27.937 15.511 1.00 0.00 O ATOM 0 H ASP A 23 35.923 27.861 18.531 1.00 0.00 H new ATOM 0 HA ASP A 23 36.597 25.533 17.272 1.00 0.00 H new ATOM 0 HB2 ASP A 23 34.807 26.128 15.819 1.00 0.00 H new ATOM 0 HB3 ASP A 23 34.409 26.811 17.383 1.00 0.00 H new TER 344 ASP A 23