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 (180deg=0) USER MOD Single : A 3 SER OG : rot 127:sc= 1.28 USER MOD Single : A 4 GLN : amide:sc= -0.229 X(o=-0.23,f=-0.35) USER MOD Single : A 12 GLN : amide:sc=-0.00617 X(o=-0.0062,f=-0.47) 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= -0.235 X(o=-0.23,f=-0.59) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.607 21.199 26.039 1.00 0.00 N ATOM 2 CA GLY A 1 20.685 20.953 25.103 1.00 0.00 C ATOM 3 C GLY A 1 21.477 22.162 24.622 1.00 0.00 C ATOM 4 O GLY A 1 21.057 23.304 24.790 1.00 0.00 O ATOM 0 H2 GLY A 1 19.150 20.298 26.286 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.382 20.255 25.566 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.267 20.453 24.229 1.00 0.00 H new ATOM 8 N LEU A 2 22.618 21.879 23.988 1.00 0.00 N ATOM 9 CA LEU A 2 23.488 22.888 23.418 1.00 0.00 C ATOM 10 C LEU A 2 23.888 22.816 21.951 1.00 0.00 C ATOM 11 O LEU A 2 24.036 23.877 21.348 1.00 0.00 O ATOM 12 CB LEU A 2 24.740 22.916 24.291 1.00 0.00 C ATOM 13 CG LEU A 2 24.541 23.318 25.749 1.00 0.00 C ATOM 14 CD1 LEU A 2 25.731 23.221 26.700 1.00 0.00 C ATOM 15 CD2 LEU A 2 23.998 24.741 25.852 1.00 0.00 C ATOM 0 H LEU A 2 22.960 20.927 23.859 1.00 0.00 H new ATOM 0 HA LEU A 2 22.884 23.795 23.416 1.00 0.00 H new ATOM 0 HB2 LEU A 2 25.194 21.925 24.269 1.00 0.00 H new ATOM 0 HB3 LEU A 2 25.455 23.605 23.841 1.00 0.00 H new ATOM 0 HG LEU A 2 23.840 22.553 26.084 1.00 0.00 H new ATOM 0 HD11 LEU A 2 25.427 23.541 27.697 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.081 22.189 26.741 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.536 23.863 26.342 1.00 0.00 H new ATOM 0 HD21 LEU A 2 23.865 25.004 26.901 1.00 0.00 H new ATOM 0 HD22 LEU A 2 24.702 25.433 25.391 1.00 0.00 H new ATOM 0 HD23 LEU A 2 23.039 24.803 25.338 1.00 0.00 H new ATOM 27 N SER A 3 23.967 21.598 21.410 1.00 0.00 N ATOM 28 CA SER A 3 24.395 21.342 20.050 1.00 0.00 C ATOM 29 C SER A 3 23.601 20.187 19.456 1.00 0.00 C ATOM 30 O SER A 3 22.559 19.823 19.995 1.00 0.00 O ATOM 31 CB SER A 3 25.901 21.100 20.063 1.00 0.00 C ATOM 32 OG SER A 3 26.535 22.306 20.426 1.00 0.00 O ATOM 0 H SER A 3 23.728 20.750 21.924 1.00 0.00 H new ATOM 0 HA SER A 3 24.198 22.199 19.406 1.00 0.00 H new ATOM 0 HB2 SER A 3 26.153 20.309 20.770 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.242 20.771 19.081 1.00 0.00 H new ATOM 0 HG SER A 3 27.134 22.145 21.185 1.00 0.00 H new ATOM 38 N GLN A 4 23.963 19.875 18.209 1.00 0.00 N ATOM 39 CA GLN A 4 23.282 18.899 17.382 1.00 0.00 C ATOM 40 C GLN A 4 23.318 17.488 17.952 1.00 0.00 C ATOM 41 O GLN A 4 24.392 17.068 18.374 1.00 0.00 O ATOM 42 CB GLN A 4 23.628 19.081 15.907 1.00 0.00 C ATOM 43 CG GLN A 4 23.084 20.369 15.297 1.00 0.00 C ATOM 44 CD GLN A 4 21.568 20.506 15.271 1.00 0.00 C ATOM 45 OE1 GLN A 4 20.814 19.537 15.219 1.00 0.00 O ATOM 46 NE2 GLN A 4 21.019 21.714 15.415 1.00 0.00 N ATOM 0 H GLN A 4 24.759 20.310 17.743 1.00 0.00 H new ATOM 0 HA GLN A 4 22.211 19.099 17.414 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.712 19.067 15.794 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.238 18.232 15.345 1.00 0.00 H new ATOM 0 HG2 GLN A 4 23.496 21.212 15.851 1.00 0.00 H new ATOM 0 HG3 GLN A 4 23.454 20.448 14.275 1.00 0.00 H new ATOM 0 HE21 GLN A 4 21.613 22.542 15.462 1.00 0.00 H new ATOM 0 HE22 GLN A 4 20.005 21.809 15.478 1.00 0.00 H new ATOM 55 N GLY A 5 22.212 16.738 17.937 1.00 0.00 N ATOM 56 CA GLY A 5 22.108 15.416 18.521 1.00 0.00 C ATOM 57 C GLY A 5 20.786 14.709 18.256 1.00 0.00 C ATOM 58 O GLY A 5 20.020 15.052 17.359 1.00 0.00 O ATOM 0 H GLY A 5 21.344 17.052 17.503 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.919 14.798 18.136 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.252 15.497 19.598 1.00 0.00 H new ATOM 62 N VAL A 6 20.613 13.660 19.065 1.00 0.00 N ATOM 63 CA VAL A 6 19.558 12.671 18.970 1.00 0.00 C ATOM 64 C VAL A 6 18.318 13.122 19.729 1.00 0.00 C ATOM 65 O VAL A 6 17.170 12.933 19.331 1.00 0.00 O ATOM 66 CB VAL A 6 20.014 11.270 19.373 1.00 0.00 C ATOM 67 CG1 VAL A 6 19.011 10.176 19.016 1.00 0.00 C ATOM 68 CG2 VAL A 6 21.331 11.012 18.645 1.00 0.00 C ATOM 0 H VAL A 6 21.245 13.476 19.844 1.00 0.00 H new ATOM 0 HA VAL A 6 19.288 12.593 17.917 1.00 0.00 H new ATOM 0 HB VAL A 6 20.117 11.235 20.458 1.00 0.00 H new ATOM 0 HG11 VAL A 6 19.401 9.208 19.331 1.00 0.00 H new ATOM 0 HG12 VAL A 6 18.066 10.369 19.523 1.00 0.00 H new ATOM 0 HG13 VAL A 6 18.849 10.168 17.938 1.00 0.00 H new ATOM 0 HG21 VAL A 6 21.700 10.019 18.901 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.170 11.073 17.569 1.00 0.00 H new ATOM 0 HG23 VAL A 6 22.065 11.760 18.945 1.00 0.00 H new ATOM 78 N GLU A 7 18.583 13.756 20.873 1.00 0.00 N ATOM 79 CA GLU A 7 17.736 14.066 22.007 1.00 0.00 C ATOM 80 C GLU A 7 17.492 15.545 22.273 1.00 0.00 C ATOM 81 O GLU A 7 18.221 16.206 23.008 1.00 0.00 O ATOM 82 CB GLU A 7 18.413 13.411 23.208 1.00 0.00 C ATOM 83 CG GLU A 7 17.486 13.422 24.421 1.00 0.00 C ATOM 84 CD GLU A 7 16.394 12.365 24.344 1.00 0.00 C ATOM 85 OE1 GLU A 7 16.747 11.186 24.565 1.00 0.00 O ATOM 86 OE2 GLU A 7 15.201 12.625 24.076 1.00 0.00 O1- ATOM 0 H GLU A 7 19.526 14.107 21.038 1.00 0.00 H new ATOM 0 HA GLU A 7 16.735 13.687 21.801 1.00 0.00 H new ATOM 0 HB2 GLU A 7 18.687 12.385 22.963 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.336 13.940 23.445 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.076 13.262 25.324 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.026 14.406 24.511 1.00 0.00 H new ATOM 93 N PRO A 8 16.488 16.172 21.656 1.00 0.00 N ATOM 94 CA PRO A 8 16.197 17.579 21.845 1.00 0.00 C ATOM 95 C PRO A 8 15.786 17.821 23.290 1.00 0.00 C ATOM 96 O PRO A 8 15.103 17.052 23.963 1.00 0.00 O ATOM 97 CB PRO A 8 15.195 17.952 20.758 1.00 0.00 C ATOM 98 CG PRO A 8 14.536 16.633 20.363 1.00 0.00 C ATOM 99 CD PRO A 8 15.484 15.532 20.829 1.00 0.00 C ATOM 0 HA PRO A 8 17.050 18.245 21.720 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.459 18.666 21.127 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.691 18.417 19.906 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.558 16.530 20.832 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.379 16.583 19.285 1.00 0.00 H new ATOM 0 HD2 PRO A 8 14.946 14.770 21.393 1.00 0.00 H new ATOM 0 HD3 PRO A 8 15.945 15.032 19.977 1.00 0.00 H new ATOM 107 N ASP A 9 16.290 18.964 23.762 1.00 0.00 N ATOM 108 CA ASP A 9 16.508 19.357 25.140 1.00 0.00 C ATOM 109 C ASP A 9 15.750 20.634 25.473 1.00 0.00 C ATOM 110 O ASP A 9 14.578 20.552 25.836 1.00 0.00 O ATOM 111 CB ASP A 9 18.025 19.515 25.206 1.00 0.00 C ATOM 112 CG ASP A 9 18.588 20.384 26.321 1.00 0.00 C ATOM 113 OD1 ASP A 9 17.900 20.536 27.353 1.00 0.00 O ATOM 0 H ASP A 9 16.581 19.702 23.121 1.00 0.00 H new ATOM 0 HA ASP A 9 16.140 18.641 25.875 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.464 18.522 25.298 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.363 19.926 24.255 1.00 0.00 H new ATOM 118 N ILE A 10 16.329 21.817 25.253 1.00 0.00 N ATOM 119 CA ILE A 10 15.616 23.079 25.245 1.00 0.00 C ATOM 120 C ILE A 10 15.952 23.887 24.000 1.00 0.00 C ATOM 121 O ILE A 10 17.001 23.735 23.377 1.00 0.00 O ATOM 122 CB ILE A 10 15.978 23.814 26.533 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.462 24.066 26.780 1.00 0.00 C ATOM 124 CG2 ILE A 10 15.329 23.238 27.789 1.00 0.00 C ATOM 125 CD1 ILE A 10 17.877 25.294 27.584 1.00 0.00 C ATOM 0 H ILE A 10 17.328 21.917 25.073 1.00 0.00 H new ATOM 0 HA ILE A 10 14.539 22.918 25.210 1.00 0.00 H new ATOM 0 HB ILE A 10 15.540 24.792 26.334 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.866 23.189 27.286 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.952 24.127 25.808 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.639 23.819 28.658 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.244 23.282 27.691 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.640 22.201 27.916 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.963 25.324 27.667 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.526 26.195 27.080 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.438 25.242 28.580 1.00 0.00 H new ATOM 137 N GLY A 11 15.082 24.849 23.688 1.00 0.00 N ATOM 138 CA GLY A 11 15.161 25.708 22.525 1.00 0.00 C ATOM 139 C GLY A 11 14.958 24.972 21.208 1.00 0.00 C ATOM 140 O GLY A 11 13.838 24.677 20.795 1.00 0.00 O ATOM 0 H GLY A 11 14.270 25.053 24.271 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.410 26.493 22.612 1.00 0.00 H new ATOM 0 HA3 GLY A 11 16.135 26.198 22.511 1.00 0.00 H new ATOM 144 N GLN A 12 16.091 24.699 20.559 1.00 0.00 N ATOM 145 CA GLN A 12 16.118 23.996 19.292 1.00 0.00 C ATOM 146 C GLN A 12 17.188 22.925 19.131 1.00 0.00 C ATOM 147 O GLN A 12 17.354 22.344 18.061 1.00 0.00 O ATOM 148 CB GLN A 12 16.163 24.992 18.138 1.00 0.00 C ATOM 149 CG GLN A 12 17.385 25.901 18.031 1.00 0.00 C ATOM 150 CD GLN A 12 17.237 26.922 16.912 1.00 0.00 C ATOM 151 OE1 GLN A 12 16.160 27.474 16.696 1.00 0.00 O ATOM 152 NE2 GLN A 12 18.249 27.184 16.082 1.00 0.00 N ATOM 0 H GLN A 12 17.014 24.963 20.905 1.00 0.00 H new ATOM 0 HA GLN A 12 15.187 23.429 19.277 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.080 24.431 17.207 1.00 0.00 H new ATOM 0 HB3 GLN A 12 15.279 25.626 18.208 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.536 26.420 18.978 1.00 0.00 H new ATOM 0 HG3 GLN A 12 18.274 25.295 17.854 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.157 26.744 16.230 1.00 0.00 H new ATOM 0 HE22 GLN A 12 18.114 27.824 15.299 1.00 0.00 H new ATOM 161 N THR A 13 17.985 22.719 20.182 1.00 0.00 N ATOM 162 CA THR A 13 19.149 21.856 20.179 1.00 0.00 C ATOM 163 C THR A 13 18.984 20.743 21.204 1.00 0.00 C ATOM 164 O THR A 13 17.931 20.577 21.817 1.00 0.00 O ATOM 165 CB THR A 13 20.356 22.766 20.395 1.00 0.00 C ATOM 166 OG1 THR A 13 20.105 23.563 21.531 1.00 0.00 O ATOM 167 CG2 THR A 13 20.537 23.783 19.272 1.00 0.00 C ATOM 0 H THR A 13 17.825 23.167 21.084 1.00 0.00 H new ATOM 0 HA THR A 13 19.289 21.325 19.237 1.00 0.00 H new ATOM 0 HB THR A 13 21.227 22.115 20.469 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.869 24.155 21.690 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.410 24.402 19.479 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.680 23.260 18.327 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.651 24.415 19.207 1.00 0.00 H new ATOM 175 N TYR A 14 19.988 19.864 21.246 1.00 0.00 N ATOM 176 CA TYR A 14 19.888 18.507 21.744 1.00 0.00 C ATOM 177 C TYR A 14 20.886 18.177 22.846 1.00 0.00 C ATOM 178 O TYR A 14 20.580 18.374 24.021 1.00 0.00 O ATOM 179 CB TYR A 14 19.954 17.483 20.614 1.00 0.00 C ATOM 180 CG TYR A 14 19.054 17.793 19.442 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.355 18.826 18.548 1.00 0.00 C ATOM 182 CD2 TYR A 14 17.992 16.953 19.087 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.425 19.220 17.578 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.095 17.286 18.063 1.00 0.00 C ATOM 185 CZ TYR A 14 17.242 18.490 17.346 1.00 0.00 C ATOM 186 OH TYR A 14 16.337 18.849 16.391 1.00 0.00 O ATOM 0 H TYR A 14 20.926 20.096 20.919 1.00 0.00 H new ATOM 0 HA TYR A 14 18.903 18.444 22.207 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.983 17.416 20.260 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.689 16.503 21.011 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.312 19.323 18.606 1.00 0.00 H new ATOM 0 HD2 TYR A 14 17.860 16.022 19.617 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.619 20.106 16.992 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.284 16.614 17.821 1.00 0.00 H new ATOM 0 HH TYR A 14 15.591 18.213 16.392 1.00 0.00 H new ATOM 196 N PHE A 15 22.124 17.808 22.510 1.00 0.00 N ATOM 197 CA PHE A 15 23.228 17.614 23.428 1.00 0.00 C ATOM 198 C PHE A 15 24.456 18.416 23.018 1.00 0.00 C ATOM 199 O PHE A 15 24.572 18.835 21.869 1.00 0.00 O ATOM 200 CB PHE A 15 23.392 16.109 23.610 1.00 0.00 C ATOM 201 CG PHE A 15 22.510 15.663 24.753 1.00 0.00 C ATOM 202 CD1 PHE A 15 21.123 15.589 24.583 1.00 0.00 C ATOM 203 CD2 PHE A 15 23.085 15.374 25.997 1.00 0.00 C ATOM 204 CE1 PHE A 15 20.302 15.227 25.659 1.00 0.00 C ATOM 205 CE2 PHE A 15 22.252 15.031 27.068 1.00 0.00 C ATOM 206 CZ PHE A 15 20.858 15.017 26.926 1.00 0.00 C ATOM 0 H PHE A 15 22.388 17.630 21.541 1.00 0.00 H new ATOM 0 HA PHE A 15 23.036 18.027 24.418 1.00 0.00 H new ATOM 0 HB2 PHE A 15 23.118 15.585 22.694 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.434 15.864 23.818 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.685 15.811 23.621 1.00 0.00 H new ATOM 0 HD2 PHE A 15 24.156 15.415 26.128 1.00 0.00 H new ATOM 0 HE1 PHE A 15 19.239 15.110 25.510 1.00 0.00 H new ATOM 0 HE2 PHE A 15 22.691 14.773 28.020 1.00 0.00 H new ATOM 0 HZ PHE A 15 20.222 14.847 27.782 1.00 0.00 H new ATOM 216 N GLU A 16 25.453 18.588 23.888 1.00 0.00 N ATOM 217 CA GLU A 16 26.697 19.267 23.591 1.00 0.00 C ATOM 218 C GLU A 16 27.674 18.275 22.977 1.00 0.00 C ATOM 219 O GLU A 16 28.780 18.004 23.439 1.00 0.00 O ATOM 220 CB GLU A 16 27.249 19.916 24.858 1.00 0.00 C ATOM 221 CG GLU A 16 28.458 20.842 24.757 1.00 0.00 C ATOM 222 CD GLU A 16 28.309 22.039 23.828 1.00 0.00 C ATOM 223 OE1 GLU A 16 27.787 21.931 22.698 1.00 0.00 O ATOM 224 OE2 GLU A 16 28.682 23.167 24.217 1.00 0.00 O1- ATOM 0 H GLU A 16 25.406 18.244 24.847 1.00 0.00 H new ATOM 0 HA GLU A 16 26.531 20.065 22.867 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.439 20.484 25.315 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.507 19.115 25.551 1.00 0.00 H new ATOM 0 HG2 GLU A 16 28.693 21.210 25.756 1.00 0.00 H new ATOM 0 HG3 GLU A 16 29.314 20.254 24.425 1.00 0.00 H new ATOM 231 N GLU A 17 27.240 17.541 21.950 1.00 0.00 N ATOM 232 CA GLU A 17 27.861 16.367 21.368 1.00 0.00 C ATOM 233 C GLU A 17 29.245 16.674 20.815 1.00 0.00 C ATOM 234 O GLU A 17 29.493 17.757 20.287 1.00 0.00 O ATOM 235 CB GLU A 17 26.980 15.931 20.201 1.00 0.00 C ATOM 236 CG GLU A 17 26.163 14.708 20.610 1.00 0.00 C ATOM 237 CD GLU A 17 27.071 13.486 20.585 1.00 0.00 C ATOM 238 OE1 GLU A 17 27.566 13.107 19.502 1.00 0.00 O ATOM 239 OE2 GLU A 17 27.255 12.905 21.677 1.00 0.00 O1- ATOM 0 H GLU A 17 26.372 17.779 21.470 1.00 0.00 H new ATOM 0 HA GLU A 17 27.963 15.600 22.136 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.316 16.744 19.909 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.597 15.696 19.334 1.00 0.00 H new ATOM 0 HG2 GLU A 17 25.745 14.848 21.607 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.323 14.569 19.929 1.00 0.00 H new ATOM 246 N SER A 18 30.137 15.706 21.035 1.00 0.00 N ATOM 247 CA SER A 18 31.573 15.883 20.953 1.00 0.00 C ATOM 248 C SER A 18 32.167 16.095 19.569 1.00 0.00 C ATOM 249 O SER A 18 33.086 15.354 19.228 1.00 0.00 O ATOM 250 CB SER A 18 32.311 14.774 21.697 1.00 0.00 C ATOM 251 OG SER A 18 31.868 14.774 23.036 1.00 0.00 O ATOM 0 H SER A 18 29.864 14.754 21.281 1.00 0.00 H new ATOM 0 HA SER A 18 31.731 16.842 21.447 1.00 0.00 H new ATOM 0 HB2 SER A 18 32.115 13.808 21.231 1.00 0.00 H new ATOM 0 HB3 SER A 18 33.388 14.937 21.652 1.00 0.00 H new ATOM 0 HG SER A 18 32.329 14.066 23.533 1.00 0.00 H new ATOM 257 N ARG A 19 31.591 16.963 18.732 1.00 0.00 N ATOM 258 CA ARG A 19 31.743 17.224 17.315 1.00 0.00 C ATOM 259 C ARG A 19 33.111 17.570 16.744 1.00 0.00 C ATOM 260 O ARG A 19 33.163 18.337 15.786 1.00 0.00 O ATOM 261 CB ARG A 19 30.636 18.200 16.932 1.00 0.00 C ATOM 262 CG ARG A 19 30.772 19.623 17.465 1.00 0.00 C ATOM 263 CD ARG A 19 29.944 20.621 16.662 1.00 0.00 C ATOM 264 NE ARG A 19 29.965 21.966 17.238 1.00 0.00 N ATOM 265 CZ ARG A 19 30.984 22.835 17.214 1.00 0.00 C ATOM 266 NH1 ARG A 19 32.171 22.646 16.620 1.00 0.00 N1+ ATOM 267 NH2 ARG A 19 30.831 24.015 17.832 1.00 0.00 N ATOM 0 H ARG A 19 30.891 17.600 19.112 1.00 0.00 H new ATOM 0 HA ARG A 19 31.648 16.257 16.820 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.583 18.246 15.844 1.00 0.00 H new ATOM 0 HB3 ARG A 19 29.687 17.794 17.281 1.00 0.00 H new ATOM 0 HG2 ARG A 19 30.458 19.650 18.509 1.00 0.00 H new ATOM 0 HG3 ARG A 19 31.820 19.920 17.440 1.00 0.00 H new ATOM 0 HD2 ARG A 19 30.322 20.662 15.641 1.00 0.00 H new ATOM 0 HD3 ARG A 19 28.913 20.270 16.606 1.00 0.00 H new ATOM 0 HE ARG A 19 29.114 22.274 17.707 1.00 0.00 H new ATOM 0 HH11 ARG A 19 32.362 21.773 16.128 1.00 0.00 H new ATOM 0 HH12 ARG A 19 32.883 23.375 16.660 1.00 0.00 H new ATOM 0 HH21 ARG A 19 29.954 24.233 18.305 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.591 24.695 17.829 1.00 0.00 H new ATOM 281 N ILE A 20 34.203 16.965 17.216 1.00 0.00 N ATOM 282 CA ILE A 20 35.578 17.229 16.845 1.00 0.00 C ATOM 283 C ILE A 20 35.809 17.065 15.349 1.00 0.00 C ATOM 284 O ILE A 20 35.403 16.009 14.869 1.00 0.00 O ATOM 285 CB ILE A 20 36.485 16.400 17.751 1.00 0.00 C ATOM 286 CG1 ILE A 20 36.278 16.784 19.214 1.00 0.00 C ATOM 287 CG2 ILE A 20 37.927 16.526 17.268 1.00 0.00 C ATOM 288 CD1 ILE A 20 36.807 15.681 20.127 1.00 0.00 C ATOM 0 H ILE A 20 34.135 16.227 17.917 1.00 0.00 H new ATOM 0 HA ILE A 20 35.834 18.275 17.012 1.00 0.00 H new ATOM 0 HB ILE A 20 36.226 15.343 17.693 1.00 0.00 H new ATOM 0 HG12 ILE A 20 36.792 17.721 19.428 1.00 0.00 H new ATOM 0 HG13 ILE A 20 35.218 16.950 19.408 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.579 15.936 17.912 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.001 16.161 16.244 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.232 17.572 17.303 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.654 15.966 21.168 1.00 0.00 H new ATOM 0 HD12 ILE A 20 36.274 14.753 19.923 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.872 15.536 19.943 1.00 0.00 H new ATOM 300 N ASN A 21 36.428 18.040 14.681 1.00 0.00 N ATOM 301 CA ASN A 21 36.680 18.027 13.254 1.00 0.00 C ATOM 302 C ASN A 21 37.965 18.731 12.843 1.00 0.00 C ATOM 303 O ASN A 21 38.548 19.469 13.635 1.00 0.00 O ATOM 304 CB ASN A 21 35.492 18.714 12.587 1.00 0.00 C ATOM 305 CG ASN A 21 35.360 18.419 11.099 1.00 0.00 C ATOM 306 OD1 ASN A 21 35.522 17.284 10.659 1.00 0.00 O ATOM 307 ND2 ASN A 21 34.996 19.396 10.265 1.00 0.00 N ATOM 0 H ASN A 21 36.775 18.882 15.140 1.00 0.00 H new ATOM 0 HA ASN A 21 36.802 16.990 12.942 1.00 0.00 H new ATOM 0 HB2 ASN A 21 34.577 18.404 13.091 1.00 0.00 H new ATOM 0 HB3 ASN A 21 35.583 19.791 12.726 1.00 0.00 H new ATOM 0 HD21 ASN A 21 34.856 19.195 9.275 1.00 0.00 H new ATOM 0 HD22 ASN A 21 34.858 20.343 10.618 1.00 0.00 H new ATOM 314 N GLN A 22 38.384 18.351 11.633 1.00 0.00 N ATOM 315 CA GLN A 22 39.538 18.845 10.909 1.00 0.00 C ATOM 316 C GLN A 22 39.071 19.135 9.491 1.00 0.00 C ATOM 317 O GLN A 22 38.728 20.294 9.266 1.00 0.00 O ATOM 318 CB GLN A 22 40.655 17.813 11.037 1.00 0.00 C ATOM 319 CG GLN A 22 41.973 18.131 10.336 1.00 0.00 C ATOM 320 CD GLN A 22 42.839 16.889 10.490 1.00 0.00 C ATOM 321 OE1 GLN A 22 43.784 16.784 11.268 1.00 0.00 O ATOM 322 NE2 GLN A 22 42.711 15.879 9.626 1.00 0.00 N ATOM 0 H GLN A 22 37.883 17.638 11.103 1.00 0.00 H new ATOM 0 HA GLN A 22 39.955 19.773 11.301 1.00 0.00 H new ATOM 0 HB2 GLN A 22 40.861 17.666 12.097 1.00 0.00 H new ATOM 0 HB3 GLN A 22 40.285 16.863 10.650 1.00 0.00 H new ATOM 0 HG2 GLN A 22 41.809 18.365 9.284 1.00 0.00 H new ATOM 0 HG3 GLN A 22 42.454 19.000 10.784 1.00 0.00 H new ATOM 0 HE21 GLN A 22 41.953 15.885 8.944 1.00 0.00 H new ATOM 0 HE22 GLN A 22 43.371 15.102 9.648 1.00 0.00 H new ATOM 331 N ASP A 23 38.902 18.089 8.678 1.00 0.00 N ATOM 332 CA ASP A 23 38.155 18.124 7.437 1.00 0.00 C ATOM 333 C ASP A 23 37.451 16.835 7.034 1.00 0.00 C ATOM 334 O ASP A 23 38.131 15.797 7.181 1.00 0.00 O ATOM 335 CB ASP A 23 39.108 18.528 6.315 1.00 0.00 C ATOM 336 CG ASP A 23 38.410 19.018 5.055 1.00 0.00 C ATOM 337 OD1 ASP A 23 37.933 20.174 5.087 1.00 0.00 O1- ATOM 338 OD2 ASP A 23 38.378 18.308 4.027 1.00 0.00 O ATOM 339 OXT ASP A 23 36.214 16.830 6.855 1.00 0.00 O ATOM 0 H ASP A 23 39.297 17.170 8.880 1.00 0.00 H new ATOM 0 HA ASP A 23 37.352 18.842 7.607 1.00 0.00 H new ATOM 0 HB2 ASP A 23 39.770 19.313 6.680 1.00 0.00 H new ATOM 0 HB3 ASP A 23 39.736 17.674 6.061 1.00 0.00 H new TER 344 ASP A 23