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*** estradiol e693d ***elNémo ID: 2103290404201967Job options:ID = 2103290404201967 JOBID = estradiol e693d USERID = nik PRIVAT = 0 NMODES = 5 DQMIN = -50 DQMAX = 50 DQSTEP = 20 DOGRAPHS = on DOPROJMODS = 0 DORMSD = 0 NRBL = 0 CUTOFF = 0 CAONLY = 0 Input data for this run:HEADER estradiol e693d ATOM 1 N VAL A 1 74.289 12.412 -7.263 1.00 0.01 N ATOM 2 CA VAL A 1 73.330 11.584 -7.986 1.00 0.01 C ATOM 3 C VAL A 1 71.902 11.932 -7.571 1.00 0.01 C ATOM 4 O VAL A 1 71.602 12.029 -6.380 1.00 0.01 O ATOM 5 CB VAL A 1 73.602 10.101 -7.703 1.00 0.01 C ATOM 6 CG1 VAL A 1 72.662 9.235 -8.549 1.00 0.01 C ATOM 7 CG2 VAL A 1 75.056 9.768 -8.055 1.00 0.01 C ATOM 8 N HIS A 2 71.002 11.973 -8.551 1.00 0.01 N ATOM 9 CA HIS A 2 69.604 12.302 -8.287 1.00 0.01 C ATOM 10 C HIS A 2 68.770 11.030 -8.143 1.00 0.01 C ATOM 11 O HIS A 2 69.313 9.924 -8.120 1.00 0.01 O ATOM 12 CB HIS A 2 69.047 13.157 -9.430 1.00 0.01 C ATOM 13 CG HIS A 2 67.875 13.961 -8.937 1.00 0.01 C ATOM 14 ND1 HIS A 2 66.602 13.809 -9.464 1.00 0.01 N ATOM 15 CD2 HIS A 2 67.738 14.827 -7.879 1.00 0.01 C ATOM 16 CE1 HIS A 2 65.752 14.488 -8.675 1.00 0.01 C ATOM 17 NE2 HIS A 2 66.397 15.161 -7.718 1.00 0.01 N ATOM 18 N HIS A 3 67.471 11.204 -7.909 1.00 0.01 N ATOM 19 CA HIS A 3 66.552 10.072 -7.837 1.00 0.01 C ATOM 20 C HIS A 3 65.470 10.184 -8.909 1.00 0.01 C ATOM 21 O HIS A 3 65.289 11.247 -9.506 1.00 0.01 O ATOM 22 CB HIS A 3 65.902 10.017 -6.450 1.00 0.01 C ATOM 23 CG HIS A 3 64.934 11.160 -6.297 1.00 0.01 C ATOM 24 ND1 HIS A 3 65.360 12.477 -6.221 1.00 0.01 N ATOM 25 CD2 HIS A 3 63.567 11.223 -6.425 1.00 0.01 C ATOM 26 CE1 HIS A 3 64.265 13.238 -6.056 1.00 0.01 C ATOM 27 NE2 HIS A 3 63.151 12.547 -6.306 1.00 0.01 N ATOM 28 N GLN A 4 64.622 9.160 -8.986 1.00 0.01 N ATOM 29 CA GLN A 4 63.503 9.167 -9.922 1.00 0.01 C ATOM 30 C GLN A 4 62.346 8.333 -9.375 1.00 0.01 C ATOM 31 O GLN A 4 62.256 7.134 -9.643 1.00 0.01 O ATOM 32 CB GLN A 4 63.956 8.607 -11.277 1.00 0.01 C ATOM 33 CG GLN A 4 62.880 8.880 -12.334 1.00 0.01 C ATOM 34 CD GLN A 4 63.358 8.418 -13.710 1.00 0.01 C ATOM 35 OE1 GLN A 4 62.610 8.499 -14.684 1.00 0.01 O ATOM 36 NE2 GLN A 4 64.567 7.944 -13.853 1.00 0.01 N ATOM 37 N LYS A 5 61.607 8.918 -8.433 1.00 0.01 N ATOM 38 CA LYS A 5 60.470 8.233 -7.822 1.00 0.01 C ATOM 39 C LYS A 5 59.168 8.633 -8.513 1.00 0.01 C ATOM 40 O LYS A 5 58.082 8.270 -8.058 1.00 0.01 O ATOM 41 CB LYS A 5 60.394 8.580 -6.329 1.00 0.01 C ATOM 42 CG LYS A 5 60.653 7.322 -5.493 1.00 0.01 C ATOM 43 CD LYS A 5 60.438 7.637 -4.007 1.00 0.01 C ATOM 44 CE LYS A 5 59.400 6.674 -3.420 1.00 0.01 C ATOM 45 NZ LYS A 5 59.962 5.294 -3.388 1.00 0.01 N ATOM 46 N LEU A 6 59.296 9.159 -9.729 1.00 0.01 N ATOM 47 CA LEU A 6 58.130 9.483 -10.544 1.00 0.01 C ATOM 48 C LEU A 6 57.438 8.209 -11.026 1.00 0.01 C ATOM 49 O LEU A 6 56.237 8.218 -11.300 1.00 0.01 O ATOM 50 CB LEU A 6 58.560 10.325 -11.752 1.00 0.01 C ATOM 51 CG LEU A 6 58.345 11.814 -11.448 1.00 0.01 C ATOM 52 CD1 LEU A 6 59.152 12.212 -10.206 1.00 0.01 C ATOM 53 CD2 LEU A 6 58.803 12.653 -12.645 1.00 0.01 C ATOM 54 N VAL A 7 58.146 7.086 -10.921 1.00 0.01 N ATOM 55 CA VAL A 7 57.587 5.795 -11.314 1.00 0.01 C ATOM 56 C VAL A 7 56.704 5.224 -10.205 1.00 0.01 C ATOM 57 O VAL A 7 56.164 4.125 -10.334 1.00 0.01 O ATOM 58 CB VAL A 7 58.718 4.807 -11.630 1.00 0.01 C ATOM 59 CG1 VAL A 7 59.604 5.380 -12.741 1.00 0.01 C ATOM 60 CG2 VAL A 7 59.564 4.567 -10.373 1.00 0.01 C ATOM 61 N PHE A 8 56.595 5.960 -9.100 1.00 0.01 N ATOM 62 CA PHE A 8 55.777 5.519 -7.975 1.00 0.01 C ATOM 63 C PHE A 8 54.293 5.623 -8.315 1.00 0.01 C ATOM 64 O PHE A 8 53.496 4.779 -7.905 1.00 0.01 O ATOM 65 CB PHE A 8 56.084 6.377 -6.743 1.00 0.01 C ATOM 66 CG PHE A 8 55.482 5.734 -5.515 1.00 0.01 C ATOM 67 CD1 PHE A 8 56.158 4.691 -4.870 1.00 0.01 C ATOM 68 CD2 PHE A 8 54.195 6.096 -5.097 1.00 0.01 C ATOM 69 CE1 PHE A 8 55.552 4.016 -3.803 1.00 0.01 C ATOM 70 CE2 PHE A 8 53.592 5.427 -4.026 1.00 0.01 C ATOM 71 CZ PHE A 8 54.277 4.399 -3.367 1.00 0.01 C ATOM 72 N PHE A 9 53.963 6.556 -9.205 1.00 0.01 N ATOM 73 CA PHE A 9 52.581 6.734 -9.641 1.00 0.01 C ATOM 74 C PHE A 9 52.229 5.741 -10.747 1.00 0.01 C ATOM 75 O PHE A 9 51.111 5.752 -11.263 1.00 0.01 O ATOM 76 CB PHE A 9 52.377 8.164 -10.152 1.00 0.01 C ATOM 77 CG PHE A 9 52.600 9.144 -9.022 1.00 0.01 C ATOM 78 CD1 PHE A 9 53.902 9.498 -8.647 1.00 0.01 C ATOM 79 CD2 PHE A 9 51.504 9.702 -8.350 1.00 0.01 C ATOM 80 CE1 PHE A 9 54.109 10.294 -7.516 1.00 0.01 C ATOM 81 CE2 PHE A 9 51.714 10.592 -7.290 1.00 0.01 C ATOM 82 CZ PHE A 9 53.017 10.873 -6.859 1.00 0.01 C ATOM 83 N ALA A 10 53.130 4.792 -10.993 1.00 0.01 N ATOM 84 CA ALA A 10 52.902 3.777 -12.017 1.00 0.01 C ATOM 85 C ALA A 10 51.865 2.759 -11.549 1.00 0.01 C ATOM 86 O ALA A 10 51.303 2.018 -12.356 1.00 0.01 O ATOM 87 CB ALA A 10 54.214 3.057 -12.340 1.00 0.01 C ATOM 88 N ASP A 11 51.587 2.754 -10.246 1.00 0.01 N ATOM 89 CA ASP A 11 50.646 1.796 -9.673 1.00 0.01 C ATOM 90 C ASP A 11 49.219 2.102 -10.124 1.00 0.01 C ATOM 91 O ASP A 11 48.321 1.275 -9.956 1.00 0.01 O ATOM 92 CB ASP A 11 50.459 1.864 -8.108 1.00 12.00 C ATOM 93 CG ASP A 11 51.608 1.401 -7.259 1.00 12.00 C ATOM 94 OD1 ASP A 11 52.535 0.807 -7.795 1.00 12.00 O ATOM 95 OD2 ASP A 11 51.527 1.612 -6.010 1.00 12.00 O ATOM 96 N ASP A 12 49.065 3.191 -10.875 1.00 0.01 N ATOM 97 CA ASP A 12 47.747 3.614 -11.339 1.00 0.01 C ATOM 98 C ASP A 12 47.219 2.664 -12.411 1.00 0.01 C ATOM 99 O ASP A 12 46.035 2.695 -12.749 1.00 0.01 O ATOM 100 CB ASP A 12 47.827 5.034 -11.910 1.00 0.01 C ATOM 101 CG ASP A 12 46.606 5.844 -11.481 1.00 0.01 C ATOM 102 OD1 ASP A 12 45.514 5.511 -11.912 1.00 0.01 O ATOM 103 OD2 ASP A 12 46.787 6.818 -10.766 1.00 0.01 O ATOM 104 N VAL A 13 48.115 1.861 -12.977 1.00 0.01 N ATOM 105 CA VAL A 13 47.719 0.862 -13.963 1.00 0.01 C ATOM 106 C VAL A 13 46.769 -0.166 -13.349 1.00 0.01 C ATOM 107 O VAL A 13 46.107 -0.915 -14.068 1.00 0.01 O ATOM 108 CB VAL A 13 48.963 0.153 -14.514 1.00 0.01 C ATOM 109 CG1 VAL A 13 49.888 1.182 -15.173 1.00 0.01 C ATOM 110 CG2 VAL A 13 49.713 -0.545 -13.372 1.00 0.01 C ATOM 111 N GLY A 14 46.795 -0.276 -12.022 1.00 0.01 N ATOM 112 CA GLY A 14 45.909 -1.202 -11.323 1.00 0.01 C ATOM 113 C GLY A 14 44.467 -0.701 -11.343 1.00 0.01 C ATOM 114 O GLY A 14 44.057 -0.006 -12.276 1.00 0.01 O ATOM 115 N SER A 15 43.673 -1.162 -10.376 1.00 0.01 N ATOM 116 CA SER A 15 42.261 -0.791 -10.304 1.00 0.01 C ATOM 117 C SER A 15 41.858 -0.484 -8.861 1.00 0.01 C ATOM 118 O SER A 15 41.957 0.660 -8.415 1.00 0.01 O ATOM 119 CB SER A 15 41.392 -1.928 -10.855 1.00 0.01 C ATOM 120 OG SER A 15 41.570 -2.026 -12.261 1.00 0.01 O ATOM 121 N ASN A 16 41.488 -1.525 -8.114 1.00 0.01 N ATOM 122 CA ASN A 16 40.935 -1.342 -6.773 1.00 0.01 C ATOM 123 C ASN A 16 41.243 -2.559 -5.895 1.00 0.01 C ATOM 124 O ASN A 16 42.389 -2.761 -5.490 1.00 0.01 O ATOM 125 CB ASN A 16 39.418 -1.107 -6.851 1.00 0.01 C ATOM 126 CG ASN A 16 38.736 -2.235 -7.624 1.00 0.01 C ATOM 127 OD1 ASN A 16 39.107 -2.526 -8.761 1.00 0.01 O ATOM 128 ND2 ASN A 16 37.704 -2.840 -7.099 1.00 0.01 N ATOM 129 N LYS A 17 40.207 -3.324 -5.546 1.00 0.01 N ATOM 130 CA LYS A 17 40.387 -4.527 -4.738 1.00 0.01 C ATOM 131 C LYS A 17 41.411 -5.461 -5.373 1.00 0.01 C ATOM 132 O LYS A 17 42.326 -5.932 -4.701 1.00 0.01 O ATOM 133 CB LYS A 17 39.050 -5.261 -4.590 1.00 0.01 C ATOM 134 CG LYS A 17 38.283 -4.693 -3.392 1.00 0.01 C ATOM 135 CD LYS A 17 38.744 -5.392 -2.108 1.00 0.01 C ATOM 136 CE LYS A 17 37.933 -6.675 -1.904 1.00 0.01 C ATOM 137 NZ LYS A 17 36.603 -6.332 -1.327 1.00 0.01 N ATOM 138 N GLY A 18 41.346 -5.590 -6.696 1.00 0.01 N ATOM 139 CA GLY A 18 42.238 -6.498 -7.411 1.00 0.01 C ATOM 140 C GLY A 18 43.680 -5.999 -7.359 1.00 0.01 C ATOM 141 O GLY A 18 44.618 -6.796 -7.403 1.00 0.01 O ATOM 142 N ALA A 19 43.839 -4.714 -7.047 1.00 0.01 N ATOM 143 CA ALA A 19 45.166 -4.117 -6.946 1.00 0.01 C ATOM 144 C ALA A 19 45.865 -4.557 -5.661 1.00 0.01 C ATOM 145 O ALA A 19 47.088 -4.467 -5.554 1.00 0.01 O ATOM 146 CB ALA A 19 45.054 -2.590 -6.972 1.00 0.01 C ATOM 147 N ILE A 20 45.098 -5.135 -4.735 1.00 0.01 N ATOM 148 CA ILE A 20 45.671 -5.658 -3.497 1.00 0.01 C ATOM 149 C ILE A 20 46.749 -6.694 -3.802 1.00 0.01 C ATOM 150 O ILE A 20 47.840 -6.647 -3.235 1.00 0.01 O ATOM 151 CB ILE A 20 44.572 -6.295 -2.634 1.00 0.01 C ATOM 152 CG1 ILE A 20 45.112 -6.538 -1.218 1.00 0.01 C ATOM 153 CG2 ILE A 20 44.133 -7.629 -3.253 1.00 0.01 C ATOM 154 CD1 ILE A 20 44.052 -7.253 -0.374 1.00 0.01 C ATOM 155 N ILE A 21 46.504 -7.493 -4.838 1.00 0.01 N ATOM 156 CA ILE A 21 47.427 -8.561 -5.209 1.00 0.01 C ATOM 157 C ILE A 21 48.720 -7.974 -5.764 1.00 0.01 C ATOM 158 O ILE A 21 49.812 -8.373 -5.360 1.00 0.01 O ATOM 159 CB ILE A 21 46.784 -9.468 -6.265 1.00 0.01 C ATOM 160 CG1 ILE A 21 45.371 -9.864 -5.818 1.00 0.01 C ATOM 161 CG2 ILE A 21 47.642 -10.726 -6.447 1.00 0.01 C ATOM 162 CD1 ILE A 21 44.767 -10.849 -6.824 1.00 0.01 C ATOM 163 N GLY A 22 48.584 -6.897 -6.533 1.00 0.01 N ATOM 164 CA GLY A 22 49.746 -6.196 -7.066 1.00 0.01 C ATOM 165 C GLY A 22 50.516 -5.500 -5.948 1.00 0.01 C ATOM 166 O GLY A 22 51.723 -5.697 -5.799 1.00 0.01 O ATOM 167 N LEU A 23 49.778 -4.819 -5.073 1.00 0.01 N ATOM 168 CA LEU A 23 50.387 -4.085 -3.968 1.00 0.01 C ATOM 169 C LEU A 23 51.029 -5.045 -2.972 1.00 0.01 C ATOM 170 O LEU A 23 51.949 -4.669 -2.246 1.00 0.01 O ATOM 171 CB LEU A 23 49.322 -3.247 -3.252 1.00 0.01 C ATOM 172 CG LEU A 23 48.807 -2.147 -4.188 1.00 0.01 C ATOM 173 CD1 LEU A 23 47.611 -1.447 -3.538 1.00 0.01 C ATOM 174 CD2 LEU A 23 49.918 -1.126 -4.445 1.00 0.01 C ATOM 175 N MET A 24 50.476 -6.253 -2.879 1.00 0.01 N ATOM 176 CA MET A 24 50.999 -7.257 -1.957 1.00 0.01 C ATOM 177 C MET A 24 52.348 -7.777 -2.443 1.00 0.01 C ATOM 178 O MET A 24 53.361 -7.614 -1.762 1.00 0.01 O ATOM 179 CB MET A 24 50.013 -8.423 -1.833 1.00 0.01 C ATOM 180 CG MET A 24 49.010 -8.132 -0.712 1.00 0.01 C ATOM 181 SD MET A 24 49.753 -8.549 0.887 1.00 0.01 S ATOM 182 CE MET A 24 48.927 -7.266 1.860 1.00 0.01 C ATOM 183 N VAL A 25 52.388 -8.191 -3.707 1.00 0.01 N ATOM 184 CA VAL A 25 53.606 -8.753 -4.281 1.00 0.01 C ATOM 185 C VAL A 25 54.666 -7.668 -4.456 1.00 0.01 C ATOM 186 O VAL A 25 55.821 -7.853 -4.070 1.00 0.01 O ATOM 187 CB VAL A 25 53.301 -9.400 -5.638 1.00 0.01 C ATOM 188 CG1 VAL A 25 54.579 -10.032 -6.199 1.00 0.01 C ATOM 189 CG2 VAL A 25 52.227 -10.483 -5.468 1.00 0.01 C ATOM 190 N GLY A 26 54.228 -6.487 -4.887 1.00 0.01 N ATOM 191 CA GLY A 26 55.137 -5.356 -5.050 1.00 0.01 C ATOM 192 C GLY A 26 55.451 -4.704 -3.705 1.00 0.01 C ATOM 193 O GLY A 26 56.330 -3.847 -3.613 1.00 0.01 O ATOM 194 N GLY A 27 54.764 -5.156 -2.656 1.00 0.01 N ATOM 195 CA GLY A 27 54.860 -4.509 -1.351 1.00 0.01 C ATOM 196 C GLY A 27 56.078 -5.007 -0.580 1.00 0.01 C ATOM 197 O GLY A 27 56.326 -4.579 0.548 1.00 0.01 O ATOM 198 N VAL A 28 56.889 -5.834 -1.237 1.00 0.01 N ATOM 199 CA VAL A 28 58.023 -6.472 -0.575 1.00 0.01 C ATOM 200 C VAL A 28 59.106 -5.447 -0.254 1.00 0.01 C ATOM 201 O VAL A 28 59.683 -5.464 0.834 1.00 0.01 O ATOM 202 CB VAL A 28 58.605 -7.573 -1.472 1.00 0.01 C ATOM 203 CG1 VAL A 28 57.574 -8.695 -1.640 1.00 0.01 C ATOM 204 CG2 VAL A 28 58.962 -6.991 -2.846 1.00 0.01 C ATOM 205 N VAL A 29 59.265 -4.468 -1.141 1.00 0.01 N ATOM 206 CA VAL A 29 60.285 -3.441 -0.959 1.00 0.01 C ATOM 207 C VAL A 29 59.825 -2.412 0.069 1.00 0.01 C ATOM 208 O VAL A 29 60.564 -2.088 0.999 1.00 0.01 O ATOM 209 CB VAL A 29 60.573 -2.743 -2.294 1.00 0.01 C ATOM 210 CG1 VAL A 29 61.859 -1.919 -2.174 1.00 0.01 C ATOM 211 CG2 VAL A 29 60.741 -3.794 -3.398 1.00 0.01 C ATOM 212 N ILE A 30 58.534 -2.093 0.032 1.00 0.01 N ATOM 213 CA ILE A 30 57.953 -1.174 1.005 1.00 0.01 C ATOM 214 C ILE A 30 57.932 -1.809 2.394 1.00 0.01 C ATOM 215 O ILE A 30 58.243 -1.149 3.385 1.00 0.01 O ATOM 216 CB ILE A 30 56.526 -0.799 0.585 1.00 0.01 C ATOM 217 CG1 ILE A 30 56.567 -0.063 -0.761 1.00 0.01 C ATOM 218 CG2 ILE A 30 55.900 0.110 1.649 1.00 0.01 C ATOM 219 CD1 ILE A 30 55.179 -0.088 -1.408 1.00 0.01 C ATOM 220 N ALA A 31 57.764 -3.129 2.432 1.00 0.01 N ATOM 221 CA ALA A 31 57.771 -3.855 3.697 1.00 0.01 C ATOM 222 C ALA A 31 59.099 -3.657 4.421 1.00 0.01 C ATOM 223 O ALA A 31 59.141 -3.011 5.467 1.00 0.01 O ATOM 224 CB ALA A 31 57.538 -5.348 3.448 1.00 0.01 C ATOM 225 N THR A 32 60.189 -3.937 3.708 1.00 0.01 N ATOM 226 CA THR A 32 61.520 -3.893 4.308 1.00 0.01 C ATOM 227 C THR A 32 61.867 -2.472 4.746 1.00 0.01 C ATOM 228 O THR A 32 62.441 -2.273 5.816 1.00 0.01 O ATOM 229 CB THR A 32 62.563 -4.388 3.300 1.00 0.01 C ATOM 230 OG1 THR A 32 62.423 -3.673 2.080 1.00 0.01 O ATOM 231 CG2 THR A 32 62.356 -5.883 3.040 1.00 0.01 C ATOM 232 N VAL A 33 61.329 -1.493 4.024 1.00 0.01 N ATOM 233 CA VAL A 33 61.571 -0.090 4.344 1.00 0.01 C ATOM 234 C VAL A 33 60.900 0.279 5.665 1.00 0.01 C ATOM 235 O VAL A 33 61.577 0.647 6.626 1.00 0.01 O ATOM 236 CB VAL A 33 61.027 0.799 3.219 1.00 0.01 C ATOM 237 CG1 VAL A 33 61.201 2.276 3.592 1.00 0.01 C ATOM 238 CG2 VAL A 33 61.787 0.505 1.921 1.00 0.01 C ATOM 239 N ILE A 34 59.622 -0.073 5.777 1.00 0.01 N ATOM 240 CA ILE A 34 58.852 0.230 6.979 1.00 0.01 C ATOM 241 C ILE A 34 59.323 -0.640 8.145 1.00 0.01 C ATOM 242 O ILE A 34 59.447 -0.162 9.273 1.00 0.01 O ATOM 243 CB ILE A 34 57.356 -0.008 6.704 1.00 0.01 C ATOM 244 CG1 ILE A 34 56.714 1.283 6.177 1.00 0.01 C ATOM 245 CG2 ILE A 34 56.642 -0.432 7.993 1.00 0.01 C ATOM 246 CD1 ILE A 34 57.408 1.727 4.886 1.00 0.01 C ATOM 247 N VAL A 35 59.730 -1.869 7.832 1.00 0.01 N ATOM 248 CA VAL A 35 60.150 -2.815 8.862 1.00 0.01 C ATOM 249 C VAL A 35 61.504 -2.410 9.437 1.00 0.01 C ATOM 250 O VAL A 35 61.726 -2.498 10.645 1.00 0.01 O ATOM 251 CB VAL A 35 60.243 -4.227 8.267 1.00 0.01 C ATOM 252 CG1 VAL A 35 60.857 -5.183 9.296 1.00 0.01 C ATOM 253 CG2 VAL A 35 58.841 -4.718 7.888 1.00 0.01 C ATOM 254 N ILE A 36 62.435 -2.067 8.550 1.00 0.01 N ATOM 255 CA ILE A 36 63.730 -1.544 8.972 1.00 0.01 C ATOM 256 C ILE A 36 63.546 -0.338 9.890 1.00 0.01 C ATOM 257 O ILE A 36 64.154 -0.266 10.958 1.00 0.01 O ATOM 258 CB ILE A 36 64.555 -1.143 7.738 1.00 0.01 C ATOM 259 CG1 ILE A 36 65.151 -2.400 7.085 1.00 0.01 C ATOM 260 CG2 ILE A 36 65.683 -0.186 8.148 1.00 0.01 C ATOM 261 CD1 ILE A 36 66.356 -2.899 7.892 1.00 0.01 C ATOM 262 N THR A 37 62.595 0.525 9.540 1.00 0.01 N ATOM 263 CA THR A 37 62.302 1.698 10.358 1.00 0.01 C ATOM 264 C THR A 37 61.736 1.279 11.711 1.00 0.01 C ATOM 265 O THR A 37 62.131 1.812 12.748 1.00 0.01 O ATOM 266 CB THR A 37 61.293 2.600 9.640 1.00 0.01 C ATOM 267 OG1 THR A 37 61.708 2.801 8.298 1.00 0.01 O ATOM 268 CG2 THR A 37 61.209 3.952 10.357 1.00 0.01 C ATOM 269 N LEU A 38 60.937 0.216 11.702 1.00 0.01 N ATOM 270 CA LEU A 38 60.267 -0.240 12.914 1.00 0.01 C ATOM 271 C LEU A 38 61.286 -0.719 13.944 1.00 0.01 C ATOM 272 O LEU A 38 61.008 -0.735 15.143 1.00 0.01 O ATOM 273 CB LEU A 38 59.304 -1.384 12.576 1.00 0.01 C ATOM 274 CG LEU A 38 57.868 -0.971 12.918 1.00 0.01 C ATOM 275 CD1 LEU A 38 56.896 -2.041 12.410 1.00 0.01 C ATOM 276 CD2 LEU A 38 57.719 -0.820 14.438 1.00 0.01 C ATOM 277 N VAL A 39 62.423 -1.212 13.457 1.00 0.01 N ATOM 278 CA VAL A 39 63.498 -1.654 14.340 1.00 0.01 C ATOM 279 C VAL A 39 63.960 -0.505 15.233 1.00 0.01 C ATOM 280 O VAL A 39 63.892 -0.603 16.459 1.00 0.01 O ATOM 281 CB VAL A 39 64.680 -2.172 13.509 1.00 0.01 C ATOM 282 CG1 VAL A 39 65.822 -2.588 14.442 1.00 0.01 C ATOM 283 CG2 VAL A 39 64.236 -3.380 12.675 1.00 0.01 C ATOM 284 N MET A 40 64.186 0.652 14.613 1.00 0.01 N ATOM 285 CA MET A 40 64.698 1.813 15.336 1.00 0.01 C ATOM 286 C MET A 40 63.584 2.473 16.144 1.00 0.01 C ATOM 287 O MET A 40 63.829 3.026 17.217 1.00 0.01 O ATOM 288 CB MET A 40 65.284 2.829 14.348 1.00 0.01 C ATOM 289 CG MET A 40 66.590 2.286 13.757 1.00 0.01 C ATOM 290 SD MET A 40 67.402 3.593 12.799 1.00 0.01 S ATOM 291 CE MET A 40 68.864 2.651 12.295 1.00 0.01 C ATOM 292 N LEU A 41 62.353 2.352 15.651 1.00 0.01 N ATOM 293 CA LEU A 41 61.194 2.888 16.360 1.00 0.01 C ATOM 294 C LEU A 41 60.771 1.954 17.489 1.00 0.01 C ATOM 295 O LEU A 41 60.237 2.413 18.500 1.00 0.01 O ATOM 296 CB LEU A 41 60.026 3.074 15.387 1.00 0.01 C ATOM 297 CG LEU A 41 60.405 4.102 14.313 1.00 0.01 C ATOM 298 CD1 LEU A 41 59.294 4.166 13.261 1.00 0.01 C ATOM 299 CD2 LEU A 41 60.583 5.480 14.955 1.00 0.01 C ATOM 300 N LYS A 42 61.266 0.716 17.427 1.00 0.01 N ATOM 301 CA LYS A 42 60.910 -0.318 18.402 1.00 0.01 C ATOM 302 C LYS A 42 59.533 -0.060 19.020 1.00 0.01 C ATOM 303 O LYS A 42 59.427 0.419 20.151 1.00 0.01 O ATOM 304 CB LYS A 42 61.976 -0.397 19.505 1.00 0.01 C ATOM 305 CG LYS A 42 62.387 1.011 19.950 1.00 0.01 C ATOM 306 CD LYS A 42 63.406 0.906 21.088 1.00 0.01 C ATOM 307 CE LYS A 42 63.639 2.291 21.700 1.00 0.01 C ATOM 308 NZ LYS A 42 62.489 2.649 22.579 1.00 0.01 N ATOM 309 N LYS A 43 58.495 -0.537 18.337 1.00 0.01 N ATOM 310 CA LYS A 43 57.124 -0.324 18.789 1.00 0.01 C ATOM 311 C LYS A 43 56.906 -0.945 20.167 1.00 0.01 C ATOM 312 O LYS A 43 57.368 -2.055 20.435 1.00 0.01 O ATOM 313 CB LYS A 43 56.149 -0.943 17.783 1.00 0.01 C ATOM 314 CG LYS A 43 54.715 -0.841 18.316 1.00 0.01 C ATOM 315 CD LYS A 43 53.745 -0.645 17.147 1.00 0.01 C ATOM 316 CE LYS A 43 53.784 -1.874 16.234 1.00 0.01 C ATOM 317 NZ LYS A 43 52.500 -1.979 15.486 1.00 0.01 N ATOM 318 N LYS A 44 56.338 -0.153 21.076 1.00 0.01 N ATOM 319 CA LYS A 44 56.118 -0.596 22.452 1.00 0.01 C ATOM 320 C LYS A 44 57.408 -1.149 23.057 1.00 0.01 C ATOM 321 O LYS A 44 57.504 -2.340 23.358 1.00 0.01 O ATOM 322 CB LYS A 44 55.022 -1.667 22.493 1.00 0.01 C ATOM 323 CG LYS A 44 53.649 -0.997 22.402 1.00 0.01 C ATOM 324 CD LYS A 44 52.558 -2.069 22.353 1.00 0.01 C ATOM 325 CE LYS A 44 51.182 -1.404 22.460 1.00 0.01 C ATOM 326 NZ LYS A 44 50.205 -2.141 21.611 1.00 0.01 N ATOM 327 N GLN A 45 58.373 -0.260 23.285 1.00 0.01 N ATOM 328 CA GLN A 45 59.623 -0.643 23.938 1.00 0.01 C ATOM 329 C GLN A 45 60.277 -1.810 23.197 1.00 0.01 C ATOM 330 O GLN A 45 60.152 -1.924 21.978 1.00 0.01 O ATOM 331 CB GLN A 45 59.360 -1.034 25.399 1.00 0.01 C ATOM 332 CG GLN A 45 58.474 0.021 26.072 1.00 0.01 C ATOM 333 CD GLN A 45 57.013 -0.421 26.041 1.00 0.01 C ATOM 334 OE1 GLN A 45 56.143 0.337 25.610 1.00 0.01 O ATOM 335 NE2 GLN A 45 56.688 -1.606 26.480 1.00 0.01 N ATOM 336 N TYR A 46 60.865 -2.734 23.955 1.00 0.01 N ATOM 337 CA TYR A 46 61.374 -3.975 23.378 1.00 0.01 C ATOM 338 C TYR A 46 60.291 -5.049 23.376 1.00 0.01 C ATOM 339 O TYR A 46 60.244 -5.896 22.484 1.00 0.01 O ATOM 340 CB TYR A 46 62.583 -4.469 24.180 1.00 0.01 C ATOM 341 CG TYR A 46 63.563 -3.333 24.371 1.00 0.01 C ATOM 342 CD1 TYR A 46 64.263 -2.828 23.268 1.00 0.01 C ATOM 343 CD2 TYR A 46 63.589 -2.639 25.588 1.00 0.01 C ATOM 344 CE1 TYR A 46 65.012 -1.652 23.391 1.00 0.01 C ATOM 345 CE2 TYR A 46 64.370 -1.485 25.722 1.00 0.01 C ATOM 346 CZ TYR A 46 65.078 -0.987 24.622 1.00 0.01 C ATOM 347 OH TYR A 46 65.974 0.048 24.796 1.00 0.01 O TER 348 ATOM 349 HG11 VAL A 1 72.656 9.597 -9.567 1.00 99.99 H ATOM 350 HG12 VAL A 2 71.664 9.284 -8.143 1.00 99.99 H ATOM 351 HG13 VAL A 3 73.006 8.210 -8.535 1.00 99.99 H ATOM 352 HG21 VAL A 4 75.710 10.160 -7.291 1.00 99.99 H ATOM 353 HG22 VAL A 5 75.308 10.210 -9.007 1.00 99.99 H ATOM 354 HG23 VAL A 6 75.176 8.695 -8.114 1.00 99.99 H ATOM 355 HE21 GLN A 1 65.150 7.844 -13.072 1.00 99.99 H ATOM 356 HE22 GLN A 2 64.892 7.691 -14.742 1.00 99.99 H ATOM 357 HD11 LEU A 1 59.322 13.279 -10.214 1.00 99.99 H ATOM 358 HD12 LEU A 2 60.101 11.697 -10.211 1.00 99.99 H ATOM 359 HD13 LEU A 3 58.601 11.943 -9.317 1.00 99.99 H ATOM 360 HD21 LEU A 4 58.242 13.575 -12.675 1.00 99.99 H ATOM 361 HD22 LEU A 5 58.636 12.101 -13.559 1.00 99.99 H ATOM 362 HD23 LEU A 6 59.856 12.876 -12.548 1.00 99.99 H ATOM 363 HG11 VAL A 7 59.013 5.522 -13.635 1.00 99.99 H ATOM 364 HG12 VAL A 8 60.410 4.692 -12.950 1.00 99.99 H ATOM 365 HG13 VAL A 9 60.012 6.329 -12.425 1.00 99.99 H ATOM 366 HG21 VAL A 10 59.132 3.763 -9.797 1.00 99.99 H ATOM 367 HG22 VAL A 11 59.587 5.466 -9.774 1.00 99.99 H ATOM 368 HG23 VAL A 12 60.571 4.302 -10.661 1.00 99.99 H ATOM 369 HG11 VAL A 13 49.960 2.057 -14.544 1.00 99.99 H ATOM 370 HG12 VAL A 14 50.870 0.751 -15.304 1.00 99.99 H ATOM 371 HG13 VAL A 15 49.489 1.462 -16.137 1.00 99.99 H ATOM 372 HG21 VAL A 16 49.227 -1.481 -13.140 1.00 99.99 H ATOM 373 HG22 VAL A 17 50.733 -0.737 -13.675 1.00 99.99 H ATOM 374 HG23 VAL A 18 49.711 0.089 -12.497 1.00 99.99 H ATOM 375 HD21 ASN A 1 37.406 -2.603 -6.195 1.00 99.99 H ATOM 376 HD22 ASN A 2 37.251 -3.554 -7.592 1.00 99.99 H ATOM 377 HG12 ILE A 1 46.000 -7.150 -1.272 1.00 99.99 H ATOM 378 HG13 ILE A 2 45.356 -5.591 -0.760 1.00 99.99 H ATOM 379 HG21 ILE A 3 44.838 -8.401 -2.983 1.00 99.99 H ATOM 380 HG22 ILE A 4 44.098 -7.533 -4.328 1.00 99.99 H ATOM 381 HG23 ILE A 5 43.153 -7.891 -2.884 1.00 99.99 H ATOM 382 HD11 ILE A 6 44.098 -8.315 -0.563 1.00 99.99 H ATOM 383 HD12 ILE A 7 43.071 -6.883 -0.635 1.00 99.99 H ATOM 384 HD13 ILE A 8 44.240 -7.065 0.673 1.00 99.99 H ATOM 385 HG12 ILE A 9 45.418 -10.329 -4.844 1.00 99.99 H ATOM 386 HG13 ILE A 10 44.750 -8.983 -5.765 1.00 99.99 H ATOM 387 HG21 ILE A 11 47.367 -11.218 -7.369 1.00 99.99 H ATOM 388 HG22 ILE A 12 47.477 -11.399 -5.618 1.00 99.99 H ATOM 389 HG23 ILE A 13 48.685 -10.450 -6.485 1.00 99.99 H ATOM 390 HD11 ILE A 14 45.092 -10.592 -7.821 1.00 99.99 H ATOM 391 HD12 ILE A 15 43.689 -10.800 -6.773 1.00 99.99 H ATOM 392 HD13 ILE A 16 45.092 -11.851 -6.586 1.00 99.99 H ATOM 393 HD11 LEU A 7 46.821 -2.164 -3.369 1.00 99.99 H ATOM 394 HD12 LEU A 8 47.914 -1.018 -2.594 1.00 99.99 H ATOM 395 HD13 LEU A 9 47.253 -0.664 -4.190 1.00 99.99 H ATOM 396 HD21 LEU A 10 50.481 -0.971 -3.535 1.00 99.99 H ATOM 397 HD22 LEU A 11 50.575 -1.496 -5.218 1.00 99.99 H ATOM 398 HD23 LEU A 12 49.481 -0.191 -4.762 1.00 99.99 H ATOM 399 HG11 VAL A 19 55.282 -9.255 -6.457 1.00 99.99 H ATOM 400 HG12 VAL A 20 54.340 -10.609 -7.080 1.00 99.99 H ATOM 401 HG13 VAL A 21 55.017 -10.680 -5.453 1.00 99.99 H ATOM 402 HG21 VAL A 22 51.345 -10.205 -6.026 1.00 99.99 H ATOM 403 HG22 VAL A 23 51.975 -10.582 -4.422 1.00 99.99 H ATOM 404 HG23 VAL A 24 52.603 -11.425 -5.838 1.00 99.99 H ATOM 405 HG11 VAL A 25 56.578 -8.281 -1.590 1.00 99.99 H ATOM 406 HG12 VAL A 26 57.702 -9.422 -0.852 1.00 99.99 H ATOM 407 HG13 VAL A 27 57.717 -9.175 -2.598 1.00 99.99 H ATOM 408 HG21 VAL A 28 59.052 -7.793 -3.564 1.00 99.99 H ATOM 409 HG22 VAL A 29 59.900 -6.462 -2.779 1.00 99.99 H ATOM 410 HG23 VAL A 30 58.187 -6.310 -3.165 1.00 99.99 H ATOM 411 HG11 VAL A 31 61.774 -1.237 -1.341 1.00 99.99 H ATOM 412 HG12 VAL A 32 62.014 -1.357 -3.084 1.00 99.99 H ATOM 413 HG13 VAL A 33 62.698 -2.580 -2.013 1.00 99.99 H ATOM 414 HG21 VAL A 34 59.775 -4.204 -3.654 1.00 99.99 H ATOM 415 HG22 VAL A 35 61.387 -4.585 -3.047 1.00 99.99 H ATOM 416 HG23 VAL A 36 61.178 -3.333 -4.271 1.00 99.99 H ATOM 417 HG12 ILE A 17 56.870 0.962 -0.601 1.00 99.99 H ATOM 418 HG13 ILE A 18 57.276 -0.548 -1.416 1.00 99.99 H ATOM 419 HG21 ILE A 19 55.562 -0.489 2.481 1.00 99.99 H ATOM 420 HG22 ILE A 20 55.060 0.639 1.223 1.00 99.99 H ATOM 421 HG23 ILE A 21 56.635 0.822 1.993 1.00 99.99 H ATOM 422 HD11 ILE A 22 55.019 -1.047 -1.878 1.00 99.99 H ATOM 423 HD12 ILE A 23 55.115 0.692 -2.152 1.00 99.99 H ATOM 424 HD13 ILE A 24 54.425 0.073 -0.652 1.00 99.99 H ATOM 425 HG21 THR A 1 62.906 -6.455 3.773 1.00 99.99 H ATOM 426 HG22 THR A 2 62.713 -6.129 2.051 1.00 99.99 H ATOM 427 HG23 THR A 3 61.305 -6.121 3.112 1.00 99.99 H ATOM 428 HG11 VAL A 37 62.057 2.387 4.242 1.00 99.99 H ATOM 429 HG12 VAL A 38 60.315 2.626 4.101 1.00 99.99 H ATOM 430 HG13 VAL A 39 61.353 2.859 2.695 1.00 99.99 H ATOM 431 HG21 VAL A 40 62.173 -0.504 1.949 1.00 99.99 H ATOM 432 HG22 VAL A 41 62.607 1.200 1.818 1.00 99.99 H ATOM 433 HG23 VAL A 42 61.118 0.611 1.080 1.00 99.99 H ATOM 434 HG12 ILE A 25 55.667 1.106 5.977 1.00 99.99 H ATOM 435 HG13 ILE A 26 56.809 2.061 6.921 1.00 99.99 H ATOM 436 HG21 ILE A 27 55.574 -0.414 7.835 1.00 99.99 H ATOM 437 HG22 ILE A 28 56.899 0.251 8.790 1.00 99.99 H ATOM 438 HG23 ILE A 29 56.948 -1.432 8.263 1.00 99.99 H ATOM 439 HD11 ILE A 30 56.755 2.390 4.337 1.00 99.99 H ATOM 440 HD12 ILE A 31 57.633 0.863 4.281 1.00 99.99 H ATOM 441 HD13 ILE A 32 58.324 2.245 5.129 1.00 99.99 H ATOM 442 HG11 VAL A 43 61.913 -4.979 9.393 1.00 99.99 H ATOM 443 HG12 VAL A 44 60.717 -6.203 8.969 1.00 99.99 H ATOM 444 HG13 VAL A 45 60.374 -5.043 10.252 1.00 99.99 H ATOM 445 HG21 VAL A 46 58.904 -5.338 7.005 1.00 99.99 H ATOM 446 HG22 VAL A 47 58.202 -3.871 7.688 1.00 99.99 H ATOM 447 HG23 VAL A 48 58.428 -5.295 8.703 1.00 99.99 H ATOM 448 HG12 ILE A 33 64.400 -3.176 7.049 1.00 99.99 H ATOM 449 HG13 ILE A 34 65.467 -2.164 6.079 1.00 99.99 H ATOM 450 HG21 ILE A 35 65.276 0.801 8.314 1.00 99.99 H ATOM 451 HG22 ILE A 36 66.422 -0.141 7.361 1.00 99.99 H ATOM 452 HG23 ILE A 37 66.147 -0.541 9.057 1.00 99.99 H ATOM 453 HD11 ILE A 38 66.519 -3.946 7.684 1.00 99.99 H ATOM 454 HD12 ILE A 39 66.166 -2.767 8.946 1.00 99.99 H ATOM 455 HD13 ILE A 40 67.234 -2.336 7.611 1.00 99.99 H ATOM 456 HG21 THR A 4 61.834 3.935 11.238 1.00 99.99 H ATOM 457 HG22 THR A 5 60.186 4.143 10.647 1.00 99.99 H ATOM 458 HG23 THR A 6 61.546 4.734 9.693 1.00 99.99 H ATOM 459 HD11 LEU A 13 57.326 -3.021 12.561 1.00 99.99 H ATOM 460 HD12 LEU A 14 56.711 -1.888 11.356 1.00 99.99 H ATOM 461 HD13 LEU A 15 55.965 -1.970 12.952 1.00 99.99 H ATOM 462 HD21 LEU A 16 57.396 0.185 14.668 1.00 99.99 H ATOM 463 HD22 LEU A 17 58.669 -1.009 14.915 1.00 99.99 H ATOM 464 HD23 LEU A 18 56.988 -1.525 14.802 1.00 99.99 H ATOM 465 HG11 VAL A 49 65.426 -3.175 15.258 1.00 99.99 H ATOM 466 HG12 VAL A 50 66.306 -1.706 14.835 1.00 99.99 H ATOM 467 HG13 VAL A 51 66.541 -3.176 13.891 1.00 99.99 H ATOM 468 HG21 VAL A 52 63.165 -3.354 12.541 1.00 99.99 H ATOM 469 HG22 VAL A 53 64.512 -4.291 13.186 1.00 99.99 H ATOM 470 HG23 VAL A 54 64.721 -3.349 11.710 1.00 99.99 H ATOM 471 HD11 LEU A 19 59.261 3.235 12.715 1.00 99.99 H ATOM 472 HD12 LEU A 20 58.344 4.331 13.750 1.00 99.99 H ATOM 473 HD13 LEU A 21 59.492 4.979 12.577 1.00 99.99 H ATOM 474 HD21 LEU A 22 59.840 5.616 15.728 1.00 99.99 H ATOM 475 HD22 LEU A 23 61.571 5.550 15.389 1.00 99.99 H ATOM 476 HD23 LEU A 24 60.466 6.247 14.204 1.00 99.99 H ATOM 477 HE21 GLN A 3 57.378 -2.195 26.851 1.00 99.99 H ATOM 478 HE22 GLN A 4 55.777 -1.942 26.352 1.00 99.99 H ATOM 1 C UNL 1 60.062 -0.020 -5.097 1.00 0.00 C ATOM 2 C UNL 1 59.270 1.247 -5.504 1.00 0.00 C ATOM 3 C UNL 1 58.180 1.544 -4.470 1.00 0.00 C ATOM 4 C UNL 1 56.993 0.561 -4.526 1.00 0.00 C ATOM 5 C UNL 1 56.972 -0.446 -5.703 1.00 0.00 C ATOM 6 C UNL 1 55.634 -1.144 -5.935 1.00 0.00 C ATOM 7 C UNL 1 54.628 -1.191 -4.953 1.00 0.00 C ATOM 8 C UNL 1 53.387 -1.770 -5.223 1.00 0.00 C ATOM 9 C UNL 1 53.151 -2.333 -6.467 1.00 0.00 C ATOM 10 C UNL 1 54.150 -2.361 -7.432 1.00 0.00 C ATOM 11 C UNL 1 55.400 -1.773 -7.175 1.00 0.00 C ATOM 12 C UNL 1 56.450 -1.827 -8.262 1.00 0.00 C ATOM 13 C UNL 1 57.684 -0.940 -8.055 1.00 0.00 C ATOM 14 C UNL 1 57.438 0.180 -7.042 1.00 0.00 C ATOM 15 C UNL 1 60.296 2.379 -5.770 1.00 0.00 C ATOM 16 C UNL 1 60.825 2.075 -7.184 1.00 0.00 C ATOM 17 C UNL 1 59.747 1.220 -7.878 1.00 0.00 C ATOM 18 C UNL 1 58.586 1.189 -6.884 1.00 0.00 C ATOM 19 O UNL 1 51.940 -2.869 -6.787 1.00 0.00 O ATOM 20 H UNL 1 52.047 -3.830 -6.881 1.00 0.00 H ATOM 21 O UNL 1 59.687 3.668 -5.801 1.00 0.00 O ATOM 22 H UNL 1 58.771 3.554 -6.103 1.00 0.00 H If you find results from this site helpful for your research, please cite one of our papers:
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