Browse entries in the PDBbind-CN Database
HEADER 4R4I_COMPLEX COMPND 4R4I_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 123 GLY SER HIS MET VAL GLY GLN LEU SER ARG GLY ALA ILE SEQRES 2 A 123 ALA ALA ILE MET GLN LYS GLY ASP THR ASN ILE LYS PRO SEQRES 3 A 123 ILE LEU GLN VAL ILE ASN ILE ARG PRO ILE THR THR GLY SEQRES 4 A 123 ASN SER PRO PRO ARG TYR ARG LEU LEU MET SER ASP GLY SEQRES 5 A 123 LEU ASN THR LEU SER SER PHE MET LEU ALA THR GLN LEU SEQRES 6 A 123 ASN PRO LEU VAL GLU GLU GLU GLN LEU SER SER ASN CYS SEQRES 7 A 123 VAL CYS GLN ILE HIS ARG PHE ILE VAL ASN THR LEU LYS SEQRES 8 A 123 ASP GLY ARG ARG VAL VAL ILE LEU MET GLU LEU GLU VAL SEQRES 9 A 123 LEU LYS SER ALA GLU ALA VAL GLY VAL LYS ILE GLY ASN SEQRES 10 A 123 PRO VAL PRO TYR ASN GLU HET UNN A 225 59 ATOM 1 N GLY A -2 1.459 4.614 -8.478 1.00 39.03 N ATOM 2 CA GLY A -2 0.752 3.742 -9.468 1.00 37.21 C ATOM 3 C GLY A -2 -0.176 2.749 -8.809 1.00 33.30 C ATOM 4 O GLY A -2 -0.376 2.773 -7.592 1.00 29.69 O ATOM 5 HN3 GLY A -2 2.026 4.021 -7.839 1.00 0.00 H ATOM 6 HN2 GLY A -2 0.758 5.149 -7.926 1.00 0.00 H ATOM 7 HN1 GLY A -2 2.082 5.276 -8.984 1.00 0.00 H ATOM 8 N SER A -1 -0.756 1.877 -9.625 1.00 24.41 N ATOM 9 CA SER A -1 -1.754 0.929 -9.136 1.00 30.64 C ATOM 10 C SER A -1 -1.200 0.115 -7.982 1.00 28.39 C ATOM 11 O SER A -1 0.023 -0.015 -7.832 1.00 25.80 O ATOM 12 CB SER A -1 -2.256 0.000 -10.252 1.00 24.66 C ATOM 13 OG SER A -1 -2.836 0.757 -11.304 1.00 33.65 O ATOM 14 HG SER A -1 -3.599 1.279 -10.951 1.00 0.00 H ATOM 15 H SER A -1 -0.495 1.869 -10.632 1.00 0.00 H ATOM 16 N HIS A 0 -2.102 -0.417 -7.166 1.00 22.38 N ATOM 17 CA HIS A 0 -1.714 -1.146 -5.969 1.00 23.10 C ATOM 18 C HIS A 0 -0.897 -0.212 -5.064 1.00 22.21 C ATOM 19 O HIS A 0 0.229 -0.523 -4.715 1.00 21.28 O ATOM 20 CB HIS A 0 -0.892 -2.362 -6.411 1.00 30.96 C ATOM 21 CG HIS A 0 -0.517 -3.286 -5.306 1.00 28.75 C ATOM 22 ND1 HIS A 0 -1.437 -3.812 -4.425 1.00 28.31 N ATOM 23 CD2 HIS A 0 0.684 -3.787 -4.939 1.00 20.05 C ATOM 24 CE1 HIS A 0 -0.816 -4.594 -3.560 1.00 16.67 C ATOM 25 NE2 HIS A 0 0.470 -4.605 -3.858 1.00 27.16 N ATOM 26 H HIS A 0 -3.112 -0.310 -7.389 1.00 0.00 H ATOM 27 N MET A 1 -1.452 0.945 -4.698 1.00 18.95 N ATOM 28 CA MET A 1 -0.724 1.960 -3.934 1.00 17.37 C ATOM 29 C MET A 1 -0.126 1.411 -2.650 1.00 15.07 C ATOM 30 O MET A 1 0.946 1.846 -2.223 1.00 15.34 O ATOM 31 CB MET A 1 -1.632 3.158 -3.583 1.00 17.21 C ATOM 32 CG MET A 1 -2.033 4.004 -4.790 1.00 14.24 C ATOM 33 SD MET A 1 -2.862 5.575 -4.452 1.00 18.53 S ATOM 34 CE MET A 1 -1.545 6.618 -3.811 1.00 19.95 C ATOM 35 H MET A 1 -2.439 1.133 -4.966 1.00 0.00 H ATOM 36 N VAL A 2 -0.821 0.503 -1.985 1.00 14.59 N ATOM 37 CA VAL A 2 -0.317 -0.016 -0.720 1.00 14.33 C ATOM 38 C VAL A 2 0.982 -0.802 -0.898 1.00 14.33 C ATOM 39 O VAL A 2 1.753 -0.956 0.043 1.00 14.12 O ATOM 40 CB VAL A 2 -1.368 -0.855 0.008 1.00 17.92 C ATOM 41 CG1 VAL A 2 -1.535 -2.228 -0.616 1.00 20.89 C ATOM 42 CG2 VAL A 2 -1.044 -0.967 1.470 1.00 23.56 C ATOM 43 H VAL A 2 -1.726 0.160 -2.365 1.00 0.00 H ATOM 44 N GLY A 3 1.235 -1.255 -2.122 1.00 13.23 N ATOM 45 CA GLY A 3 2.494 -1.905 -2.424 1.00 13.00 C ATOM 46 C GLY A 3 3.685 -0.979 -2.371 1.00 14.96 C ATOM 47 O GLY A 3 4.836 -1.453 -2.389 1.00 15.95 O ATOM 48 H GLY A 3 0.522 -1.142 -2.870 1.00 0.00 H ATOM 49 N GLN A 4 3.452 0.322 -2.315 1.00 15.09 N ATOM 50 CA GLN A 4 4.525 1.288 -2.154 1.00 14.03 C ATOM 51 C GLN A 4 5.078 1.368 -0.716 1.00 11.04 C ATOM 52 O GLN A 4 6.132 1.960 -0.490 1.00 12.94 O ATOM 53 CB GLN A 4 4.043 2.704 -2.550 1.00 18.33 C ATOM 54 CG GLN A 4 3.623 2.871 -4.000 1.00 23.51 C ATOM 55 CD GLN A 4 4.771 2.725 -4.981 1.00 58.30 C ATOM 56 OE1 GLN A 4 4.899 1.701 -5.661 1.00 44.89 O ATOM 57 NE2 GLN A 4 5.606 3.759 -5.071 1.00 50.08 N ATOM 58 HE22 GLN A 4 5.458 4.600 -4.478 1.00 0.00 H ATOM 59 HE21 GLN A 4 6.406 3.725 -5.735 1.00 0.00 H ATOM 60 H GLN A 4 2.472 0.663 -2.388 1.00 0.00 H ATOM 61 N LEU A 5 4.362 0.803 0.253 1.00 10.77 N ATOM 62 CA LEU A 5 4.702 0.941 1.672 1.00 11.05 C ATOM 63 C LEU A 5 5.202 -0.362 2.250 1.00 10.51 C ATOM 64 O LEU A 5 4.804 -1.442 1.777 1.00 11.92 O ATOM 65 CB LEU A 5 3.497 1.448 2.461 1.00 10.59 C ATOM 66 CG LEU A 5 2.881 2.771 1.973 1.00 10.61 C ATOM 67 CD1 LEU A 5 1.789 3.189 2.932 1.00 11.94 C ATOM 68 CD2 LEU A 5 3.893 3.878 1.854 1.00 12.47 C ATOM 69 H LEU A 5 3.527 0.240 -0.007 1.00 0.00 H ATOM 70 N SER A 6 6.056 -0.281 3.245 1.00 10.53 N ATOM 71 CA SER A 6 6.622 -1.466 3.895 1.00 11.06 C ATOM 72 C SER A 6 5.664 -2.142 4.886 1.00 10.83 C ATOM 73 O SER A 6 5.827 -2.056 6.105 1.00 11.12 O ATOM 74 CB SER A 6 7.878 -1.055 4.621 1.00 9.68 C ATOM 75 OG SER A 6 8.904 -0.761 3.707 1.00 12.02 O ATOM 76 HG SER A 6 9.719 -0.494 4.202 1.00 0.00 H ATOM 77 H SER A 6 6.341 0.660 3.584 1.00 0.00 H ATOM 78 N ARG A 7 4.644 -2.788 4.334 1.00 11.09 N ATOM 79 CA ARG A 7 3.628 -3.450 5.151 1.00 11.17 C ATOM 80 C ARG A 7 4.253 -4.403 6.130 1.00 11.82 C ATOM 81 O ARG A 7 5.031 -5.275 5.747 1.00 13.95 O ATOM 82 CB ARG A 7 2.636 -4.176 4.252 1.00 13.39 C ATOM 83 CG ARG A 7 1.721 -3.284 3.450 1.00 12.22 C ATOM 84 CD ARG A 7 0.812 -4.096 2.557 1.00 13.78 C ATOM 85 NE ARG A 7 1.500 -4.541 1.356 1.00 15.09 N ATOM 86 CZ ARG A 7 0.937 -5.254 0.400 1.00 20.54 C ATOM 87 NH1 ARG A 7 -0.319 -5.665 0.488 1.00 22.75 N ATOM 88 NH2 ARG A 7 1.656 -5.587 -0.653 1.00 20.13 N ATOM 89 HE ARG A 7 2.500 -4.280 1.244 1.00 0.00 H ATOM 90 HH12 ARG A 7 -0.738 -6.226 -0.281 1.00 0.00 H ATOM 91 HH11 ARG A 7 -0.887 -5.427 1.326 1.00 0.00 H ATOM 92 HH22 ARG A 7 1.230 -6.149 -1.417 1.00 0.00 H ATOM 93 HH21 ARG A 7 2.650 -5.288 -0.720 1.00 0.00 H ATOM 94 H ARG A 7 4.566 -2.824 3.298 1.00 0.00 H ATOM 95 N GLY A 8 3.927 -4.212 7.396 1.00 11.75 N ATOM 96 CA GLY A 8 4.454 -5.019 8.498 1.00 13.90 C ATOM 97 C GLY A 8 5.635 -4.401 9.212 1.00 15.89 C ATOM 98 O GLY A 8 6.062 -4.902 10.261 1.00 16.40 O ATOM 99 H GLY A 8 3.260 -3.447 7.622 1.00 0.00 H ATOM 100 N ALA A 9 6.206 -3.322 8.677 1.00 13.31 N ATOM 101 CA ALA A 9 7.300 -2.675 9.359 1.00 14.09 C ATOM 102 C ALA A 9 6.969 -2.118 10.724 1.00 13.94 C ATOM 103 O ALA A 9 7.819 -2.131 11.612 1.00 14.29 O ATOM 104 CB ALA A 9 7.865 -1.581 8.496 1.00 12.82 C ATOM 105 H ALA A 9 5.863 -2.947 7.769 1.00 0.00 H ATOM 106 N ILE A 10 5.769 -1.584 10.901 1.00 13.25 N ATOM 107 CA ILE A 10 5.412 -1.057 12.223 1.00 16.36 C ATOM 108 C ILE A 10 5.457 -2.158 13.295 1.00 15.45 C ATOM 109 O ILE A 10 6.067 -1.960 14.358 1.00 15.45 O ATOM 110 CB ILE A 10 4.082 -0.274 12.187 1.00 14.28 C ATOM 111 CG1 ILE A 10 4.393 1.100 11.595 1.00 14.08 C ATOM 112 CG2 ILE A 10 3.466 -0.112 13.589 1.00 14.76 C ATOM 113 CD1 ILE A 10 3.178 1.836 11.199 1.00 16.45 C ATOM 114 H ILE A 10 5.090 -1.539 10.114 1.00 0.00 H ATOM 115 N ALA A 11 4.855 -3.295 12.990 1.00 15.80 N ATOM 116 CA ALA A 11 4.887 -4.409 13.947 1.00 16.88 C ATOM 117 C ALA A 11 6.325 -4.883 14.192 1.00 23.38 C ATOM 118 O ALA A 11 6.671 -5.257 15.309 1.00 24.78 O ATOM 119 CB ALA A 11 4.055 -5.520 13.452 1.00 20.21 C ATOM 120 H ALA A 11 4.363 -3.400 12.080 1.00 0.00 H ATOM 121 N ALA A 12 7.162 -4.865 13.172 1.00 20.14 N ATOM 122 CA ALA A 12 8.544 -5.314 13.311 1.00 19.65 C ATOM 123 C ALA A 12 9.311 -4.348 14.190 1.00 23.29 C ATOM 124 O ALA A 12 10.114 -4.767 15.032 1.00 27.36 O ATOM 125 CB ALA A 12 9.199 -5.435 11.953 1.00 22.13 C ATOM 126 H ALA A 12 6.829 -4.523 12.248 1.00 0.00 H ATOM 127 N ILE A 13 9.092 -3.050 14.020 1.00 18.73 N ATOM 128 CA ILE A 13 9.762 -2.059 14.837 1.00 22.77 C ATOM 129 C ILE A 13 9.362 -2.187 16.290 1.00 26.66 C ATOM 130 O ILE A 13 10.209 -2.000 17.168 1.00 32.82 O ATOM 131 CB ILE A 13 9.483 -0.634 14.368 1.00 19.63 C ATOM 132 CG1 ILE A 13 10.135 -0.399 12.996 1.00 23.06 C ATOM 133 CG2 ILE A 13 10.025 0.393 15.363 1.00 25.66 C ATOM 134 CD1 ILE A 13 9.713 0.865 12.344 1.00 24.19 C ATOM 135 H ILE A 13 8.426 -2.738 13.285 1.00 0.00 H ATOM 136 N MET A 14 8.099 -2.520 16.541 1.00 21.16 N ATOM 137 CA MET A 14 7.667 -2.522 17.936 1.00 27.33 C ATOM 138 C MET A 14 7.727 -3.959 18.541 1.00 30.89 C ATOM 139 O MET A 14 7.891 -4.063 19.756 1.00 35.34 O ATOM 140 CB MET A 14 6.318 -1.773 18.153 1.00 18.88 C ATOM 141 CG MET A 14 6.209 -0.305 17.569 1.00 18.07 C ATOM 142 SD MET A 14 6.717 1.127 18.580 1.00 19.87 S ATOM 143 CE MET A 14 5.537 1.047 19.935 1.00 16.30 C ATOM 144 H MET A 14 7.444 -2.770 15.773 1.00 0.00 H ATOM 145 N GLN A 15 7.667 -5.030 17.736 1.00 29.02 N ATOM 146 CA GLN A 15 7.768 -6.414 18.260 1.00 25.48 C ATOM 147 C GLN A 15 9.213 -6.962 18.305 1.00 35.97 C ATOM 148 O GLN A 15 9.551 -7.727 19.204 1.00 37.88 O ATOM 149 CB GLN A 15 6.873 -7.388 17.465 1.00 31.85 C ATOM 150 CG GLN A 15 5.371 -7.186 17.677 1.00 26.39 C ATOM 151 CD GLN A 15 4.503 -7.870 16.632 1.00 26.58 C ATOM 152 OE1 GLN A 15 4.962 -8.732 15.882 1.00 38.47 O ATOM 153 NE2 GLN A 15 3.234 -7.472 16.572 1.00 43.70 N ATOM 154 HE22 GLN A 15 2.887 -6.741 17.225 1.00 0.00 H ATOM 155 HE21 GLN A 15 2.590 -7.893 15.872 1.00 0.00 H ATOM 156 H GLN A 15 7.546 -4.886 16.713 1.00 0.00 H ATOM 157 N LYS A 16 10.053 -6.577 17.345 1.00 27.75 N ATOM 158 CA LYS A 16 11.427 -7.093 17.239 1.00 17.77 C ATOM 159 C LYS A 16 12.479 -6.025 17.503 1.00 32.87 C ATOM 160 O LYS A 16 13.538 -6.307 18.051 1.00 37.04 O ATOM 161 CB LYS A 16 11.654 -7.684 15.845 1.00 35.08 C ATOM 162 CG LYS A 16 10.790 -8.905 15.540 1.00 41.02 C ATOM 163 CD LYS A 16 10.616 -9.133 14.040 1.00 46.38 C ATOM 164 CE LYS A 16 11.938 -9.431 13.328 1.00 70.36 C ATOM 165 NZ LYS A 16 12.529 -10.756 13.693 1.00 73.82 N ATOM 166 HZ1 LYS A 16 12.714 -10.782 14.716 1.00 0.00 H ATOM 167 HZ2 LYS A 16 11.862 -11.513 13.441 1.00 0.00 H ATOM 168 HZ3 LYS A 16 13.421 -10.891 13.175 1.00 0.00 H ATOM 169 H LYS A 16 9.724 -5.884 16.643 1.00 0.00 H ATOM 170 N GLY A 17 12.208 -4.799 17.081 1.00 33.93 N ATOM 171 CA GLY A 17 13.094 -3.685 17.367 1.00 38.74 C ATOM 172 C GLY A 17 14.420 -3.688 16.629 1.00 36.99 C ATOM 173 O GLY A 17 15.337 -2.968 17.012 1.00 30.97 O ATOM 174 H GLY A 17 11.341 -4.631 16.532 1.00 0.00 H ATOM 175 N ASP A 18 14.539 -4.474 15.567 1.00 37.04 N ATOM 176 CA ASP A 18 15.759 -4.446 14.758 1.00 16.35 C ATOM 177 C ASP A 18 15.754 -3.169 13.939 1.00 30.16 C ATOM 178 O ASP A 18 14.758 -2.837 13.286 1.00 40.61 O ATOM 179 CB ASP A 18 15.835 -5.674 13.844 1.00 46.17 C ATOM 180 CG ASP A 18 17.081 -5.694 12.964 1.00 13.29 C ATOM 181 OD1 ASP A 18 17.967 -4.822 13.117 1.00 30.25 O ATOM 182 OD2 ASP A 18 17.173 -6.613 12.122 1.00 30.80 O ATOM 183 H ASP A 18 13.761 -5.114 15.308 1.00 0.00 H ATOM 184 N THR A 19 16.863 -2.453 14.000 1.00 27.96 N ATOM 185 CA THR A 19 16.969 -1.147 13.385 1.00 27.39 C ATOM 186 C THR A 19 17.671 -1.204 12.030 1.00 24.60 C ATOM 187 O THR A 19 17.982 -0.160 11.448 1.00 27.48 O ATOM 188 CB THR A 19 17.754 -0.217 14.299 1.00 29.62 C ATOM 189 OG1 THR A 19 18.917 -0.913 14.763 1.00 39.50 O ATOM 190 CG2 THR A 19 16.907 0.203 15.506 1.00 30.62 C ATOM 191 HG1 THR A 19 19.439 -0.320 15.360 1.00 0.00 H ATOM 192 H THR A 19 17.685 -2.840 14.506 1.00 0.00 H ATOM 193 N ASN A 20 17.937 -2.408 11.533 1.00 28.30 N ATOM 194 CA ASN A 20 18.652 -2.544 10.259 1.00 31.81 C ATOM 195 C ASN A 20 17.742 -2.313 9.037 1.00 30.54 C ATOM 196 O ASN A 20 18.220 -2.068 7.921 1.00 33.97 O ATOM 197 CB ASN A 20 19.319 -3.921 10.155 1.00 34.92 C ATOM 198 CG ASN A 20 20.508 -4.079 11.095 1.00 53.28 C ATOM 199 OD1 ASN A 20 20.580 -5.042 11.859 1.00 58.09 O ATOM 200 ND2 ASN A 20 21.454 -3.145 11.031 1.00 47.39 N ATOM 201 HD22 ASN A 20 21.354 -2.347 10.371 1.00 0.00 H ATOM 202 HD21 ASN A 20 22.294 -3.213 11.641 1.00 0.00 H ATOM 203 H ASN A 20 17.636 -3.259 12.050 1.00 0.00 H ATOM 204 N ILE A 21 16.435 -2.415 9.238 1.00 19.72 N ATOM 205 CA ILE A 21 15.483 -2.205 8.157 1.00 16.58 C ATOM 206 C ILE A 21 15.435 -0.724 7.791 1.00 15.61 C ATOM 207 O ILE A 21 15.713 0.142 8.612 1.00 16.38 O ATOM 208 CB ILE A 21 14.076 -2.684 8.535 1.00 16.34 C ATOM 209 CG1 ILE A 21 13.571 -1.999 9.811 1.00 15.83 C ATOM 210 CG2 ILE A 21 14.075 -4.206 8.715 1.00 21.20 C ATOM 211 CD1 ILE A 21 12.115 -2.240 10.084 1.00 19.76 C ATOM 212 H ILE A 21 16.083 -2.650 10.188 1.00 0.00 H ATOM 213 N LYS A 22 15.078 -0.466 6.546 1.00 11.91 N ATOM 214 CA LYS A 22 14.914 0.916 6.024 1.00 13.19 C ATOM 215 C LYS A 22 13.510 1.079 5.445 1.00 11.86 C ATOM 216 O LYS A 22 13.323 1.191 4.229 1.00 12.36 O ATOM 217 CB LYS A 22 15.987 1.245 4.975 1.00 12.94 C ATOM 218 CG LYS A 22 17.394 1.210 5.575 1.00 18.23 C ATOM 219 CD LYS A 22 18.431 1.713 4.601 1.00 23.93 C ATOM 220 CE LYS A 22 19.832 1.386 5.117 1.00 48.34 C ATOM 221 NZ LYS A 22 20.891 1.551 4.080 1.00 25.27 N ATOM 222 HZ1 LYS A 22 20.693 0.916 3.280 1.00 0.00 H ATOM 223 HZ2 LYS A 22 20.899 2.537 3.748 1.00 0.00 H ATOM 224 HZ3 LYS A 22 21.817 1.315 4.491 1.00 0.00 H ATOM 225 H LYS A 22 14.904 -1.265 5.903 1.00 0.00 H ATOM 226 N PRO A 23 12.495 1.058 6.304 1.00 11.18 N ATOM 227 CA PRO A 23 11.121 0.915 5.844 1.00 11.12 C ATOM 228 C PRO A 23 10.617 2.179 5.175 1.00 10.85 C ATOM 229 O PRO A 23 11.015 3.309 5.489 1.00 10.41 O ATOM 230 CB PRO A 23 10.354 0.616 7.136 1.00 12.42 C ATOM 231 CG PRO A 23 11.150 1.262 8.194 1.00 12.47 C ATOM 232 CD PRO A 23 12.579 1.061 7.775 1.00 14.74 C ATOM 233 N ILE A 24 9.708 1.959 4.244 1.00 10.70 N ATOM 234 CA ILE A 24 9.025 3.052 3.535 1.00 10.25 C ATOM 235 C ILE A 24 7.633 3.212 4.153 1.00 10.44 C ATOM 236 O ILE A 24 6.826 2.255 4.185 1.00 10.11 O ATOM 237 CB ILE A 24 8.966 2.773 2.046 1.00 9.48 C ATOM 238 CG1 ILE A 24 10.407 2.700 1.507 1.00 12.41 C ATOM 239 CG2 ILE A 24 8.150 3.848 1.332 1.00 11.55 C ATOM 240 CD1 ILE A 24 10.516 2.243 0.084 1.00 14.54 C ATOM 241 H ILE A 24 9.466 0.977 4.003 1.00 0.00 H ATOM 242 N LEU A 25 7.373 4.395 4.694 1.00 10.50 N ATOM 243 CA LEU A 25 6.165 4.690 5.463 1.00 9.89 C ATOM 244 C LEU A 25 5.508 5.940 4.901 1.00 10.67 C ATOM 245 O LEU A 25 6.174 6.769 4.278 1.00 12.37 O ATOM 246 CB LEU A 25 6.503 4.929 6.932 1.00 11.41 C ATOM 247 CG LEU A 25 7.231 3.782 7.649 1.00 10.93 C ATOM 248 CD1 LEU A 25 7.668 4.276 9.040 1.00 15.22 C ATOM 249 CD2 LEU A 25 6.416 2.542 7.723 1.00 14.91 C ATOM 250 H LEU A 25 8.069 5.157 4.564 1.00 0.00 H ATOM 251 N GLN A 26 4.231 6.108 5.140 1.00 10.42 N ATOM 252 CA GLN A 26 3.515 7.333 4.788 1.00 8.60 C ATOM 253 C GLN A 26 3.252 8.171 6.026 1.00 10.32 C ATOM 254 O GLN A 26 2.836 7.659 7.053 1.00 10.50 O ATOM 255 CB GLN A 26 2.206 6.996 4.108 1.00 10.22 C ATOM 256 CG GLN A 26 1.528 8.261 3.545 1.00 11.15 C ATOM 257 CD GLN A 26 0.252 7.993 2.811 1.00 11.91 C ATOM 258 OE1 GLN A 26 -0.512 7.086 3.140 1.00 10.76 O ATOM 259 NE2 GLN A 26 -0.020 8.820 1.800 1.00 11.43 N ATOM 260 HE22 GLN A 26 0.650 9.575 1.551 1.00 0.00 H ATOM 261 HE21 GLN A 26 -0.902 8.709 1.261 1.00 0.00 H ATOM 262 H GLN A 26 3.705 5.338 5.599 1.00 0.00 H ATOM 263 N VAL A 27 3.482 9.476 5.911 1.00 10.91 N ATOM 264 CA VAL A 27 3.091 10.426 6.958 1.00 9.60 C ATOM 265 C VAL A 27 1.604 10.631 6.846 1.00 10.60 C ATOM 266 O VAL A 27 1.100 11.011 5.790 1.00 11.31 O ATOM 267 CB VAL A 27 3.824 11.754 6.807 1.00 10.92 C ATOM 268 CG1 VAL A 27 3.396 12.718 7.879 1.00 13.47 C ATOM 269 CG2 VAL A 27 5.334 11.557 6.894 1.00 13.57 C ATOM 270 H VAL A 27 3.952 9.833 5.055 1.00 0.00 H ATOM 271 N ILE A 28 0.884 10.423 7.936 1.00 9.84 N ATOM 272 CA ILE A 28 -0.553 10.709 7.996 1.00 11.27 C ATOM 273 C ILE A 28 -0.791 12.071 8.645 1.00 12.90 C ATOM 274 O ILE A 28 -1.598 12.839 8.126 1.00 13.66 O ATOM 275 CB ILE A 28 -1.332 9.615 8.777 1.00 12.19 C ATOM 276 CG1 ILE A 28 -1.083 8.214 8.202 1.00 12.47 C ATOM 277 CG2 ILE A 28 -2.829 9.923 8.782 1.00 12.88 C ATOM 278 CD1 ILE A 28 -1.288 8.080 6.751 1.00 13.41 C ATOM 279 H ILE A 28 1.355 10.043 8.782 1.00 0.00 H ATOM 280 N ASN A 29 -0.072 12.409 9.699 1.00 11.03 N ATOM 281 CA ASN A 29 -0.209 13.711 10.344 1.00 13.38 C ATOM 282 C ASN A 29 1.074 14.055 11.064 1.00 10.93 C ATOM 283 O ASN A 29 1.838 13.148 11.444 1.00 12.43 O ATOM 284 CB ASN A 29 -1.383 13.698 11.327 1.00 17.74 C ATOM 285 CG ASN A 29 -1.771 15.085 11.773 1.00 23.76 C ATOM 286 OD1 ASN A 29 -1.669 16.044 10.997 1.00 19.39 O ATOM 287 ND2 ASN A 29 -2.187 15.203 13.026 1.00 22.42 N ATOM 288 HD22 ASN A 29 -2.253 14.361 13.633 1.00 0.00 H ATOM 289 HD21 ASN A 29 -2.447 16.137 13.402 1.00 0.00 H ATOM 290 H ASN A 29 0.613 11.727 10.082 1.00 0.00 H ATOM 291 N ILE A 30 1.340 15.338 11.254 1.00 12.26 N ATOM 292 CA ILE A 30 2.475 15.837 11.992 1.00 11.91 C ATOM 293 C ILE A 30 1.957 16.948 12.884 1.00 12.21 C ATOM 294 O ILE A 30 1.185 17.812 12.415 1.00 15.15 O ATOM 295 CB ILE A 30 3.519 16.467 11.082 1.00 14.07 C ATOM 296 CG1 ILE A 30 3.987 15.517 9.984 1.00 13.94 C ATOM 297 CG2 ILE A 30 4.702 16.957 11.911 1.00 17.16 C ATOM 298 CD1 ILE A 30 5.035 16.113 9.060 1.00 12.33 C ATOM 299 H ILE A 30 0.686 16.034 10.843 1.00 0.00 H ATOM 300 N ARG A 31 2.372 16.973 14.139 1.00 13.63 N ATOM 301 CA ARG A 31 2.047 18.124 14.991 1.00 15.63 C ATOM 302 C ARG A 31 3.174 18.398 15.963 1.00 17.79 C ATOM 303 O ARG A 31 3.938 17.494 16.343 1.00 15.97 O ATOM 304 CB ARG A 31 0.731 17.927 15.724 1.00 19.62 C ATOM 305 CG ARG A 31 0.808 16.948 16.832 1.00 23.68 C ATOM 306 CD ARG A 31 -0.302 17.149 17.897 1.00 35.14 C ATOM 307 NE ARG A 31 -0.095 16.196 18.990 1.00 33.97 N ATOM 308 CZ ARG A 31 0.500 16.474 20.147 1.00 30.32 C ATOM 309 NH1 ARG A 31 0.922 17.709 20.414 1.00 34.02 N ATOM 310 NH2 ARG A 31 0.654 15.509 21.051 1.00 48.14 N ATOM 311 HE ARG A 31 -0.441 15.225 18.850 1.00 0.00 H ATOM 312 HH12 ARG A 31 1.386 17.915 21.322 1.00 0.00 H ATOM 313 HH11 ARG A 31 0.788 18.467 19.715 1.00 0.00 H ATOM 314 HH22 ARG A 31 1.118 15.716 21.959 1.00 0.00 H ATOM 315 HH21 ARG A 31 0.311 14.548 20.850 1.00 0.00 H ATOM 316 H ARG A 31 2.926 16.181 14.521 1.00 0.00 H ATOM 317 N PRO A 32 3.320 19.648 16.365 1.00 14.20 N ATOM 318 CA PRO A 32 4.302 19.932 17.393 1.00 14.50 C ATOM 319 C PRO A 32 3.873 19.388 18.740 1.00 16.71 C ATOM 320 O PRO A 32 2.655 19.243 18.973 1.00 16.15 O ATOM 321 CB PRO A 32 4.330 21.480 17.443 1.00 14.50 C ATOM 322 CG PRO A 32 3.483 21.961 16.310 1.00 13.74 C ATOM 323 CD PRO A 32 2.532 20.839 16.013 1.00 15.45 C ATOM 324 N ILE A 33 4.828 19.055 19.597 1.00 18.50 N ATOM 325 CA ILE A 33 4.488 18.702 20.967 1.00 17.75 C ATOM 326 C ILE A 33 4.849 19.876 21.828 1.00 18.10 C ATOM 327 O ILE A 33 5.617 20.754 21.422 1.00 20.00 O ATOM 328 CB ILE A 33 5.204 17.438 21.455 1.00 22.42 C ATOM 329 CG1 ILE A 33 6.701 17.648 21.513 1.00 22.98 C ATOM 330 CG2 ILE A 33 4.910 16.273 20.537 1.00 22.96 C ATOM 331 CD1 ILE A 33 7.385 16.781 22.533 1.00 39.09 C ATOM 332 H ILE A 33 5.822 19.046 19.290 1.00 0.00 H ATOM 333 N THR A 34 4.318 19.883 23.037 1.00 19.23 N ATOM 334 CA THR A 34 4.632 20.963 23.963 1.00 22.10 C ATOM 335 C THR A 34 6.076 20.874 24.458 1.00 18.91 C ATOM 336 O THR A 34 6.473 19.872 25.040 1.00 26.16 O ATOM 337 CB THR A 34 3.676 20.922 25.120 1.00 18.93 C ATOM 338 OG1 THR A 34 2.342 21.090 24.612 1.00 25.06 O ATOM 339 CG2 THR A 34 4.000 22.038 26.109 1.00 27.87 C ATOM 340 HG1 THR A 34 2.138 20.359 23.977 1.00 0.00 H ATOM 341 H THR A 34 3.676 19.118 23.328 1.00 0.00 H ATOM 342 N THR A 35 6.845 21.934 24.215 1.00 25.42 N ATOM 343 CA THR A 35 8.281 21.965 24.543 1.00 32.85 C ATOM 344 C THR A 35 8.692 23.140 25.423 1.00 45.62 C ATOM 345 O THR A 35 9.734 23.094 26.074 1.00 46.35 O ATOM 346 CB THR A 35 9.155 22.042 23.268 1.00 30.44 C ATOM 347 OG1 THR A 35 8.842 23.234 22.528 1.00 46.52 O ATOM 348 CG2 THR A 35 8.937 20.820 22.400 1.00 31.97 C ATOM 349 HG1 THR A 35 9.406 23.274 21.715 1.00 0.00 H ATOM 350 H THR A 35 6.415 22.773 23.776 1.00 0.00 H ATOM 351 N GLY A 36 7.900 24.205 25.411 1.00 45.31 N ATOM 352 CA GLY A 36 8.142 25.326 26.302 1.00 35.36 C ATOM 353 C GLY A 36 9.365 26.155 25.952 1.00 56.10 C ATOM 354 O GLY A 36 9.224 27.262 25.425 1.00 68.52 O ATOM 355 H GLY A 36 7.094 24.237 24.754 1.00 0.00 H ATOM 356 N ASN A 37 10.557 25.626 26.238 1.00 59.31 N ATOM 357 CA ASN A 37 11.790 26.417 26.158 1.00 38.56 C ATOM 358 C ASN A 37 12.974 25.711 25.498 1.00 53.83 C ATOM 359 O ASN A 37 14.123 25.974 25.853 1.00 50.15 O ATOM 360 CB ASN A 37 12.209 26.870 27.562 1.00 64.18 C ATOM 361 H ASN A 37 10.613 24.628 26.525 1.00 0.00 H ATOM 362 N SER A 38 12.695 24.828 24.541 1.00 69.69 N ATOM 363 CA SER A 38 13.743 24.153 23.772 1.00 56.64 C ATOM 364 C SER A 38 13.399 24.258 22.286 1.00 21.89 C ATOM 365 O SER A 38 12.403 24.882 21.937 1.00 36.21 O ATOM 366 CB SER A 38 13.851 22.688 24.198 1.00 57.42 C ATOM 367 H SER A 38 11.700 24.610 24.333 1.00 0.00 H ATOM 368 N PRO A 39 14.228 23.663 21.407 1.00 32.33 N ATOM 369 CA PRO A 39 13.784 23.633 20.007 1.00 31.64 C ATOM 370 C PRO A 39 12.408 22.952 19.895 1.00 23.84 C ATOM 371 O PRO A 39 12.110 22.069 20.712 1.00 27.90 O ATOM 372 CB PRO A 39 14.876 22.806 19.305 1.00 38.63 C ATOM 373 CG PRO A 39 16.072 22.907 20.205 1.00 36.83 C ATOM 374 CD PRO A 39 15.541 23.025 21.598 1.00 38.30 C ATOM 375 N PRO A 40 11.572 23.363 18.924 1.00 23.54 N ATOM 376 CA PRO A 40 10.306 22.633 18.767 1.00 17.87 C ATOM 377 C PRO A 40 10.603 21.179 18.442 1.00 19.32 C ATOM 378 O PRO A 40 11.674 20.848 17.913 1.00 18.13 O ATOM 379 CB PRO A 40 9.631 23.333 17.585 1.00 26.18 C ATOM 380 CG PRO A 40 10.714 24.013 16.871 1.00 34.00 C ATOM 381 CD PRO A 40 11.751 24.379 17.881 1.00 26.78 C ATOM 382 N ARG A 41 9.650 20.318 18.773 1.00 16.20 N ATOM 383 CA ARG A 41 9.746 18.888 18.506 1.00 16.22 C ATOM 384 C ARG A 41 8.452 18.461 17.844 1.00 16.86 C ATOM 385 O ARG A 41 7.356 18.892 18.265 1.00 18.52 O ATOM 386 CB ARG A 41 9.992 18.061 19.775 1.00 20.73 C ATOM 387 CG ARG A 41 10.431 16.643 19.418 1.00 38.38 C ATOM 388 CD ARG A 41 11.028 15.846 20.562 1.00 63.05 C ATOM 389 NE ARG A 41 12.387 16.263 20.899 1.00 53.93 N ATOM 390 CZ ARG A 41 13.494 15.856 20.274 1.00 35.34 C ATOM 391 NH1 ARG A 41 13.441 15.018 19.237 1.00 33.13 N ATOM 392 NH2 ARG A 41 14.674 16.298 20.693 1.00 47.83 N ATOM 393 HE ARG A 41 12.501 16.930 21.689 1.00 0.00 H ATOM 394 HH12 ARG A 41 14.318 14.716 18.767 1.00 0.00 H ATOM 395 HH11 ARG A 41 12.522 14.667 18.899 1.00 0.00 H ATOM 396 HH22 ARG A 41 15.545 15.989 20.215 1.00 0.00 H ATOM 397 HH21 ARG A 41 14.728 16.953 21.499 1.00 0.00 H ATOM 398 H ARG A 41 8.796 20.679 19.244 1.00 0.00 H ATOM 399 N TYR A 42 8.565 17.607 16.824 1.00 12.64 N ATOM 400 CA TYR A 42 7.414 17.155 16.075 1.00 12.31 C ATOM 401 C TYR A 42 7.112 15.676 16.289 1.00 12.73 C ATOM 402 O TYR A 42 8.010 14.835 16.245 1.00 13.52 O ATOM 403 CB TYR A 42 7.607 17.424 14.569 1.00 13.53 C ATOM 404 CG TYR A 42 7.794 18.898 14.301 1.00 12.97 C ATOM 405 CD1 TYR A 42 6.720 19.755 14.300 1.00 16.01 C ATOM 406 CD2 TYR A 42 9.052 19.430 14.086 1.00 14.68 C ATOM 407 CE1 TYR A 42 6.894 21.086 14.084 1.00 16.00 C ATOM 408 CE2 TYR A 42 9.242 20.791 13.853 1.00 15.11 C ATOM 409 CZ TYR A 42 8.147 21.605 13.854 1.00 15.33 C ATOM 410 OH TYR A 42 8.247 22.983 13.626 1.00 17.63 O ATOM 411 HH TYR A 42 8.826 23.390 14.318 1.00 0.00 H ATOM 412 H TYR A 42 9.508 17.257 16.561 1.00 0.00 H ATOM 413 N ARG A 43 5.849 15.382 16.527 1.00 12.06 N ATOM 414 CA ARG A 43 5.315 14.034 16.615 1.00 13.00 C ATOM 415 C ARG A 43 4.627 13.674 15.293 1.00 11.94 C ATOM 416 O ARG A 43 3.946 14.510 14.678 1.00 13.07 O ATOM 417 CB ARG A 43 4.320 13.946 17.796 1.00 14.02 C ATOM 418 CG ARG A 43 3.737 12.571 18.039 1.00 15.76 C ATOM 419 CD ARG A 43 2.857 12.603 19.288 1.00 22.32 C ATOM 420 NE ARG A 43 2.244 11.308 19.544 1.00 22.37 N ATOM 421 CZ ARG A 43 1.493 11.054 20.607 1.00 31.22 C ATOM 422 NH1 ARG A 43 1.281 12.015 21.504 1.00 30.37 N ATOM 423 NH2 ARG A 43 0.958 9.848 20.783 1.00 31.48 N ATOM 424 HE ARG A 43 2.403 10.543 18.858 1.00 0.00 H ATOM 425 HH12 ARG A 43 0.693 11.825 22.341 1.00 0.00 H ATOM 426 HH11 ARG A 43 1.703 12.956 21.368 1.00 0.00 H ATOM 427 HH22 ARG A 43 0.370 9.657 21.619 1.00 0.00 H ATOM 428 HH21 ARG A 43 1.128 9.097 20.084 1.00 0.00 H ATOM 429 H ARG A 43 5.187 16.173 16.662 1.00 0.00 H ATOM 430 N LEU A 44 4.786 12.432 14.854 1.00 11.46 N ATOM 431 CA LEU A 44 4.200 11.979 13.591 1.00 11.58 C ATOM 432 C LEU A 44 3.330 10.760 13.785 1.00 12.00 C ATOM 433 O LEU A 44 3.707 9.817 14.513 1.00 13.22 O ATOM 434 CB LEU A 44 5.276 11.648 12.557 1.00 11.92 C ATOM 435 CG LEU A 44 6.139 12.811 12.120 1.00 15.21 C ATOM 436 CD1 LEU A 44 7.291 13.022 13.080 1.00 23.08 C ATOM 437 CD2 LEU A 44 6.662 12.529 10.737 1.00 16.21 C ATOM 438 H LEU A 44 5.342 11.762 15.423 1.00 0.00 H ATOM 439 N LEU A 45 2.189 10.777 13.135 1.00 10.25 N ATOM 440 CA LEU A 45 1.357 9.596 12.901 1.00 10.45 C ATOM 441 C LEU A 45 1.755 9.029 11.561 1.00 10.62 C ATOM 442 O LEU A 45 1.592 9.720 10.554 1.00 10.62 O ATOM 443 CB LEU A 45 -0.115 10.024 12.909 1.00 12.50 C ATOM 444 CG LEU A 45 -1.135 8.915 12.665 1.00 12.69 C ATOM 445 CD1 LEU A 45 -1.119 7.861 13.800 1.00 14.40 C ATOM 446 CD2 LEU A 45 -2.544 9.529 12.485 1.00 12.96 C ATOM 447 H LEU A 45 1.855 11.689 12.762 1.00 0.00 H ATOM 448 N MET A 46 2.360 7.843 11.537 1.00 10.61 N ATOM 449 CA MET A 46 2.763 7.274 10.256 1.00 10.71 C ATOM 450 C MET A 46 2.103 5.946 10.016 1.00 10.18 C ATOM 451 O MET A 46 1.560 5.324 10.929 1.00 11.77 O ATOM 452 CB MET A 46 4.277 7.156 10.165 1.00 12.38 C ATOM 453 CG MET A 46 4.996 8.445 10.504 1.00 8.45 C ATOM 454 SD MET A 46 6.793 8.286 10.367 1.00 13.09 S ATOM 455 CE MET A 46 7.030 8.545 8.619 1.00 17.75 C ATOM 456 H MET A 46 2.543 7.328 12.422 1.00 0.00 H ATOM 457 N SER A 47 2.132 5.507 8.776 1.00 9.05 N ATOM 458 CA SER A 47 1.458 4.317 8.284 1.00 10.45 C ATOM 459 C SER A 47 2.394 3.451 7.473 1.00 9.94 C ATOM 460 O SER A 47 3.177 3.951 6.681 1.00 10.34 O ATOM 461 CB SER A 47 0.298 4.753 7.408 1.00 10.43 C ATOM 462 OG SER A 47 -0.238 3.611 6.708 1.00 12.16 O ATOM 463 HG SER A 47 -0.994 3.900 6.138 1.00 0.00 H ATOM 464 H SER A 47 2.685 6.059 8.089 1.00 0.00 H ATOM 465 N ASP A 48 2.290 2.139 7.651 1.00 11.45 N ATOM 466 CA ASP A 48 2.964 1.179 6.788 1.00 11.27 C ATOM 467 C ASP A 48 1.985 0.512 5.851 1.00 12.09 C ATOM 468 O ASP A 48 2.348 -0.483 5.207 1.00 14.32 O ATOM 469 CB ASP A 48 3.758 0.118 7.579 1.00 12.40 C ATOM 470 CG ASP A 48 2.872 -0.846 8.337 1.00 12.48 C ATOM 471 OD1 ASP A 48 1.634 -0.738 8.304 1.00 13.82 O ATOM 472 OD2 ASP A 48 3.483 -1.749 8.989 1.00 13.94 O ATOM 473 H ASP A 48 1.706 1.784 8.435 1.00 0.00 H ATOM 474 N GLY A 49 0.768 1.037 5.725 1.00 12.15 N ATOM 475 CA GLY A 49 -0.245 0.411 4.877 1.00 13.84 C ATOM 476 C GLY A 49 -1.183 -0.538 5.627 1.00 17.48 C ATOM 477 O GLY A 49 -2.356 -0.695 5.245 1.00 20.84 O ATOM 478 H GLY A 49 0.533 1.910 6.240 1.00 0.00 H ATOM 479 N LEU A 50 -0.701 -1.162 6.689 1.00 14.79 N ATOM 480 CA LEU A 50 -1.529 -2.056 7.519 1.00 15.57 C ATOM 481 C LEU A 50 -1.902 -1.421 8.832 1.00 12.28 C ATOM 482 O LEU A 50 -3.039 -1.495 9.304 1.00 13.49 O ATOM 483 CB LEU A 50 -0.766 -3.345 7.826 1.00 18.56 C ATOM 484 CG LEU A 50 -0.462 -4.252 6.628 1.00 17.88 C ATOM 485 CD1 LEU A 50 0.220 -5.520 7.092 1.00 20.91 C ATOM 486 CD2 LEU A 50 -1.715 -4.588 5.814 1.00 20.26 C ATOM 487 H LEU A 50 0.296 -1.017 6.947 1.00 0.00 H ATOM 488 N ASN A 51 -0.916 -0.774 9.438 1.00 12.46 N ATOM 489 CA ASN A 51 -1.078 -0.107 10.709 1.00 13.67 C ATOM 490 C ASN A 51 -0.685 1.365 10.651 1.00 11.59 C ATOM 491 O ASN A 51 0.168 1.760 9.842 1.00 11.35 O ATOM 492 CB ASN A 51 -0.193 -0.737 11.816 1.00 12.97 C ATOM 493 CG ASN A 51 -0.653 -2.096 12.285 1.00 14.64 C ATOM 494 OD1 ASN A 51 0.079 -3.062 12.137 1.00 17.58 O ATOM 495 ND2 ASN A 51 -1.849 -2.166 12.820 1.00 15.00 N ATOM 496 HD22 ASN A 51 -2.426 -1.306 12.919 1.00 0.00 H ATOM 497 HD21 ASN A 51 -2.220 -3.081 13.145 1.00 0.00 H ATOM 498 H ASN A 51 0.016 -0.745 8.977 1.00 0.00 H ATOM 499 N THR A 52 -1.254 2.148 11.551 1.00 12.14 N ATOM 500 CA THR A 52 -0.708 3.453 11.909 1.00 12.17 C ATOM 501 C THR A 52 -0.096 3.363 13.279 1.00 13.57 C ATOM 502 O THR A 52 -0.477 2.505 14.107 1.00 14.96 O ATOM 503 CB THR A 52 -1.757 4.556 11.892 1.00 14.01 C ATOM 504 OG1 THR A 52 -2.808 4.263 12.842 1.00 15.53 O ATOM 505 CG2 THR A 52 -2.374 4.714 10.534 1.00 17.79 C ATOM 506 HG1 THR A 52 -3.482 4.988 12.820 1.00 0.00 H ATOM 507 H THR A 52 -2.123 1.822 12.021 1.00 0.00 H ATOM 508 N LEU A 53 0.789 4.294 13.576 1.00 14.16 N ATOM 509 CA LEU A 53 1.458 4.390 14.865 1.00 13.30 C ATOM 510 C LEU A 53 1.738 5.866 15.099 1.00 12.23 C ATOM 511 O LEU A 53 2.298 6.525 14.215 1.00 12.30 O ATOM 512 CB LEU A 53 2.753 3.578 14.888 1.00 18.27 C ATOM 513 CG LEU A 53 3.485 3.463 16.228 1.00 16.98 C ATOM 514 CD1 LEU A 53 2.724 2.537 17.147 1.00 26.56 C ATOM 515 CD2 LEU A 53 4.916 2.957 16.045 1.00 21.33 C ATOM 516 H LEU A 53 1.022 4.999 12.848 1.00 0.00 H ATOM 517 N SER A 54 1.386 6.361 16.291 1.00 13.10 N ATOM 518 CA SER A 54 1.518 7.769 16.652 1.00 13.87 C ATOM 519 C SER A 54 2.733 8.100 17.516 1.00 14.42 C ATOM 520 O SER A 54 2.916 9.232 17.921 1.00 16.36 O ATOM 521 CB SER A 54 0.254 8.270 17.403 1.00 17.90 C ATOM 522 OG SER A 54 0.162 7.722 18.701 1.00 23.97 O ATOM 523 HG SER A 54 0.116 6.735 18.639 1.00 0.00 H ATOM 524 H SER A 54 0.997 5.706 16.999 1.00 0.00 H ATOM 525 N SER A 55 3.563 7.110 17.776 1.00 13.78 N ATOM 526 CA SER A 55 4.673 7.334 18.697 1.00 13.31 C ATOM 527 C SER A 55 6.014 7.658 18.020 1.00 16.38 C ATOM 528 O SER A 55 7.077 7.492 18.593 1.00 17.31 O ATOM 529 CB SER A 55 4.830 6.145 19.630 1.00 17.67 C ATOM 530 OG SER A 55 5.125 4.976 18.897 1.00 19.58 O ATOM 531 HG SER A 55 5.224 4.213 19.520 1.00 0.00 H ATOM 532 H SER A 55 3.429 6.180 17.330 1.00 0.00 H ATOM 533 N PHE A 56 5.960 8.204 16.824 1.00 13.31 N ATOM 534 CA PHE A 56 7.158 8.674 16.139 1.00 15.24 C ATOM 535 C PHE A 56 7.445 10.120 16.509 1.00 13.69 C ATOM 536 O PHE A 56 6.529 10.958 16.602 1.00 13.43 O ATOM 537 CB PHE A 56 6.969 8.604 14.628 1.00 12.45 C ATOM 538 CG PHE A 56 6.914 7.228 14.070 1.00 12.79 C ATOM 539 CD1 PHE A 56 5.705 6.592 13.871 1.00 16.02 C ATOM 540 CD2 PHE A 56 8.061 6.559 13.727 1.00 13.19 C ATOM 541 CE1 PHE A 56 5.645 5.312 13.329 1.00 20.86 C ATOM 542 CE2 PHE A 56 8.010 5.288 13.166 1.00 16.05 C ATOM 543 CZ PHE A 56 6.797 4.657 12.979 1.00 16.90 C ATOM 544 H PHE A 56 5.037 8.303 16.354 1.00 0.00 H ATOM 545 N MET A 57 8.717 10.396 16.749 1.00 13.82 N ATOM 546 CA MET A 57 9.178 11.760 16.934 1.00 14.96 C ATOM 547 C MET A 57 10.341 12.035 15.995 1.00 14.33 C ATOM 548 O MET A 57 11.192 11.183 15.741 1.00 16.02 O ATOM 549 CB MET A 57 9.635 12.017 18.376 1.00 22.65 C ATOM 550 CG MET A 57 8.578 11.771 19.451 1.00 25.87 C ATOM 551 SD MET A 57 8.612 13.019 20.764 1.00 29.78 S ATOM 552 CE MET A 57 7.842 14.363 19.868 1.00 41.28 C ATOM 553 H MET A 57 9.403 9.617 16.806 1.00 0.00 H ATOM 554 N LEU A 58 10.370 13.236 15.461 1.00 12.52 N ATOM 555 CA LEU A 58 11.463 13.629 14.595 1.00 14.60 C ATOM 556 C LEU A 58 12.663 14.116 15.389 1.00 13.91 C ATOM 557 O LEU A 58 12.511 14.906 16.324 1.00 15.68 O ATOM 558 CB LEU A 58 10.968 14.750 13.718 1.00 17.11 C ATOM 559 CG LEU A 58 11.653 14.976 12.406 1.00 21.38 C ATOM 560 CD1 LEU A 58 11.362 13.791 11.456 1.00 22.50 C ATOM 561 CD2 LEU A 58 11.128 16.258 11.817 1.00 22.52 C ATOM 562 H LEU A 58 9.603 13.909 15.662 1.00 0.00 H ATOM 563 N ALA A 59 13.858 13.637 15.057 1.00 14.66 N ATOM 564 CA ALA A 59 15.057 14.252 15.617 1.00 16.02 C ATOM 565 C ALA A 59 15.068 15.724 15.256 1.00 17.15 C ATOM 566 O ALA A 59 14.674 16.105 14.167 1.00 14.62 O ATOM 567 CB ALA A 59 16.298 13.556 15.077 1.00 15.56 C ATOM 568 H ALA A 59 13.938 12.831 14.404 1.00 0.00 H ATOM 569 N THR A 60 15.507 16.579 16.176 1.00 16.12 N ATOM 570 CA THR A 60 15.442 18.003 15.919 1.00 16.34 C ATOM 571 C THR A 60 16.278 18.455 14.714 1.00 14.89 C ATOM 572 O THR A 60 15.950 19.454 14.070 1.00 15.11 O ATOM 573 CB THR A 60 15.723 18.838 17.193 1.00 22.91 C ATOM 574 OG1 THR A 60 16.986 18.470 17.719 1.00 25.36 O ATOM 575 CG2 THR A 60 14.647 18.554 18.237 1.00 22.53 C ATOM 576 HG1 THR A 60 17.170 19.001 18.534 1.00 0.00 H ATOM 577 H THR A 60 15.895 16.227 17.075 1.00 0.00 H ATOM 578 N GLN A 61 17.314 17.685 14.375 1.00 14.66 N ATOM 579 CA GLN A 61 18.117 17.995 13.195 1.00 16.90 C ATOM 580 C GLN A 61 17.299 17.908 11.913 1.00 16.61 C ATOM 581 O GLN A 61 17.664 18.478 10.901 1.00 18.48 O ATOM 582 CB GLN A 61 19.336 17.072 13.081 1.00 18.25 C ATOM 583 CG GLN A 61 18.967 15.607 12.885 1.00 23.67 C ATOM 584 CD GLN A 61 20.169 14.686 12.936 1.00 12.33 C ATOM 585 OE1 GLN A 61 21.259 15.104 13.326 1.00 24.40 O ATOM 586 NE2 GLN A 61 19.975 13.434 12.561 1.00 23.72 N ATOM 587 HE22 GLN A 61 19.035 13.127 12.239 1.00 0.00 H ATOM 588 HE21 GLN A 61 20.762 12.755 12.588 1.00 0.00 H ATOM 589 H GLN A 61 17.552 16.856 14.957 1.00 0.00 H ATOM 590 N LEU A 62 16.153 17.240 11.958 1.00 15.13 N ATOM 591 CA LEU A 62 15.274 17.135 10.778 1.00 15.55 C ATOM 592 C LEU A 62 14.158 18.184 10.774 1.00 11.12 C ATOM 593 O LEU A 62 13.379 18.236 9.839 1.00 13.77 O ATOM 594 CB LEU A 62 14.650 15.737 10.701 1.00 16.36 C ATOM 595 CG LEU A 62 15.605 14.541 10.565 1.00 16.95 C ATOM 596 CD1 LEU A 62 14.811 13.233 10.384 1.00 21.59 C ATOM 597 CD2 LEU A 62 16.567 14.781 9.423 1.00 20.81 C ATOM 598 H LEU A 62 15.868 16.780 12.846 1.00 0.00 H ATOM 599 N ASN A 63 14.059 19.021 11.805 1.00 12.96 N ATOM 600 CA ASN A 63 13.020 20.051 11.792 1.00 12.38 C ATOM 601 C ASN A 63 12.875 20.867 10.504 1.00 13.23 C ATOM 602 O ASN A 63 11.768 21.208 10.113 1.00 12.46 O ATOM 603 CB ASN A 63 13.224 21.007 12.972 1.00 14.19 C ATOM 604 CG ASN A 63 12.836 20.387 14.297 1.00 14.52 C ATOM 605 OD1 ASN A 63 12.460 19.216 14.382 1.00 14.47 O ATOM 606 ND2 ASN A 63 12.919 21.199 15.364 1.00 16.55 N ATOM 607 HD22 ASN A 63 13.242 22.181 15.247 1.00 0.00 H ATOM 608 HD21 ASN A 63 12.661 20.846 16.308 1.00 0.00 H ATOM 609 H ASN A 63 14.713 18.943 12.610 1.00 0.00 H ATOM 610 N PRO A 64 13.991 21.209 9.818 1.00 11.94 N ATOM 611 CA PRO A 64 13.811 21.994 8.591 1.00 14.01 C ATOM 612 C PRO A 64 12.947 21.302 7.541 1.00 12.37 C ATOM 613 O PRO A 64 12.305 21.977 6.731 1.00 13.37 O ATOM 614 CB PRO A 64 15.240 22.193 8.075 1.00 14.76 C ATOM 615 CG PRO A 64 16.065 22.143 9.358 1.00 15.75 C ATOM 616 CD PRO A 64 15.413 21.050 10.173 1.00 14.67 C ATOM 617 N LEU A 65 12.895 19.970 7.572 1.00 12.39 N ATOM 618 CA LEU A 65 12.042 19.276 6.591 1.00 12.96 C ATOM 619 C LEU A 65 10.583 19.651 6.778 1.00 13.38 C ATOM 620 O LEU A 65 9.815 19.754 5.813 1.00 13.61 O ATOM 621 CB LEU A 65 12.171 17.772 6.671 1.00 14.81 C ATOM 622 CG LEU A 65 13.541 17.181 6.435 1.00 17.92 C ATOM 623 CD1 LEU A 65 13.449 15.691 6.432 1.00 19.88 C ATOM 624 CD2 LEU A 65 14.075 17.654 5.140 1.00 26.16 C ATOM 625 H LEU A 65 13.444 19.433 8.273 1.00 0.00 H ATOM 626 N VAL A 66 10.198 19.790 8.034 1.00 12.96 N ATOM 627 CA VAL A 66 8.824 20.172 8.379 1.00 13.81 C ATOM 628 C VAL A 66 8.607 21.652 8.158 1.00 15.38 C ATOM 629 O VAL A 66 7.635 22.088 7.576 1.00 14.50 O ATOM 630 CB VAL A 66 8.501 19.774 9.837 1.00 15.58 C ATOM 631 CG1 VAL A 66 7.110 20.299 10.260 1.00 17.41 C ATOM 632 CG2 VAL A 66 8.535 18.275 9.982 1.00 17.35 C ATOM 633 H VAL A 66 10.885 19.625 8.797 1.00 0.00 H ATOM 634 N GLU A 67 9.559 22.449 8.620 1.00 14.21 N ATOM 635 CA GLU A 67 9.409 23.894 8.619 1.00 15.51 C ATOM 636 C GLU A 67 9.490 24.495 7.228 1.00 16.56 C ATOM 637 O GLU A 67 8.866 25.512 6.957 1.00 20.62 O ATOM 638 CB GLU A 67 10.402 24.516 9.607 1.00 20.35 C ATOM 639 CG GLU A 67 10.025 24.079 11.040 1.00 17.88 C ATOM 640 CD GLU A 67 11.075 24.341 12.089 1.00 29.07 C ATOM 641 OE1 GLU A 67 12.180 24.819 11.734 1.00 26.53 O ATOM 642 OE2 GLU A 67 10.801 24.030 13.280 1.00 21.36 O ATOM 643 H GLU A 67 10.435 22.030 8.992 1.00 0.00 H ATOM 644 N GLU A 68 10.028 23.732 6.271 1.00 12.86 N ATOM 645 CA GLU A 68 10.032 24.139 4.864 1.00 14.56 C ATOM 646 C GLU A 68 9.078 23.301 3.987 1.00 14.94 C ATOM 647 O GLU A 68 9.058 23.413 2.762 1.00 16.42 O ATOM 648 CB GLU A 68 11.470 24.111 4.334 1.00 13.72 C ATOM 649 CG GLU A 68 12.424 25.002 5.170 1.00 15.62 C ATOM 650 CD GLU A 68 13.802 25.220 4.541 1.00 21.64 C ATOM 651 OE1 GLU A 68 13.938 25.051 3.307 1.00 23.02 O ATOM 652 OE2 GLU A 68 14.756 25.568 5.281 1.00 20.42 O ATOM 653 H GLU A 68 10.457 22.822 6.534 1.00 0.00 H ATOM 654 N GLU A 69 8.248 22.493 4.650 1.00 18.02 N ATOM 655 CA GLU A 69 7.053 21.874 4.050 1.00 15.48 C ATOM 656 C GLU A 69 7.384 20.801 3.054 1.00 14.15 C ATOM 657 O GLU A 69 6.596 20.544 2.149 1.00 23.38 O ATOM 658 CB GLU A 69 6.145 22.916 3.387 1.00 22.00 C ATOM 659 CG GLU A 69 5.655 23.997 4.329 1.00 20.46 C ATOM 660 CD GLU A 69 4.624 24.900 3.676 1.00 40.67 C ATOM 661 OE1 GLU A 69 4.859 26.122 3.621 1.00 41.00 O ATOM 662 OE2 GLU A 69 3.583 24.388 3.215 1.00 41.01 O ATOM 663 H GLU A 69 8.457 22.288 5.648 1.00 0.00 H ATOM 664 N GLN A 70 8.564 20.204 3.186 1.00 17.77 N ATOM 665 CA GLN A 70 8.940 19.084 2.336 1.00 22.81 C ATOM 666 C GLN A 70 8.386 17.798 2.946 1.00 17.31 C ATOM 667 O GLN A 70 8.183 16.793 2.239 1.00 19.08 O ATOM 668 CB GLN A 70 10.460 18.998 2.187 1.00 37.49 C ATOM 669 H GLN A 70 9.230 20.543 3.909 1.00 0.00 H ATOM 670 N LEU A 71 8.093 17.871 4.246 1.00 27.37 N ATOM 671 CA LEU A 71 7.657 16.716 5.034 1.00 22.93 C ATOM 672 C LEU A 71 6.311 17.152 5.609 1.00 20.66 C ATOM 673 O LEU A 71 6.239 18.012 6.476 1.00 23.05 O ATOM 674 CB LEU A 71 8.640 16.358 6.135 1.00 21.07 C ATOM 675 CG LEU A 71 8.365 15.090 6.949 1.00 23.66 C ATOM 676 CD1 LEU A 71 8.561 13.871 6.117 1.00 28.87 C ATOM 677 CD2 LEU A 71 9.247 14.993 8.165 1.00 25.48 C ATOM 678 H LEU A 71 8.178 18.792 4.722 1.00 0.00 H ATOM 679 N SER A 72 5.231 16.600 5.059 1.00 16.81 N ATOM 680 CA SER A 72 3.874 16.902 5.477 1.00 18.76 C ATOM 681 C SER A 72 2.923 15.726 5.233 1.00 14.06 C ATOM 682 O SER A 72 3.315 14.728 4.604 1.00 13.11 O ATOM 683 CB SER A 72 3.348 18.133 4.750 1.00 28.21 C ATOM 684 OG SER A 72 3.288 17.883 3.383 1.00 28.42 O ATOM 685 HG SER A 72 2.946 18.686 2.917 1.00 0.00 H ATOM 686 H SER A 72 5.367 15.915 4.288 1.00 0.00 H ATOM 687 N SER A 73 1.676 15.866 5.676 1.00 15.16 N ATOM 688 CA SER A 73 0.687 14.820 5.566 1.00 12.98 C ATOM 689 C SER A 73 0.551 14.338 4.138 1.00 13.03 C ATOM 690 O SER A 73 0.431 15.158 3.215 1.00 13.83 O ATOM 691 CB SER A 73 -0.675 15.296 6.070 1.00 18.13 C ATOM 692 OG SER A 73 -0.583 15.668 7.431 1.00 26.97 O ATOM 693 HG SER A 73 0.075 16.401 7.528 1.00 0.00 H ATOM 694 H SER A 73 1.403 16.766 6.120 1.00 0.00 H ATOM 695 N ASN A 74 0.613 13.021 3.966 1.00 10.58 N ATOM 696 CA ASN A 74 0.468 12.250 2.750 1.00 10.81 C ATOM 697 C ASN A 74 1.792 11.928 2.089 1.00 9.56 C ATOM 698 O ASN A 74 1.835 11.051 1.242 1.00 11.55 O ATOM 699 CB ASN A 74 -0.498 12.842 1.726 1.00 13.78 C ATOM 700 CG ASN A 74 -1.879 12.943 2.253 1.00 19.22 C ATOM 701 OD1 ASN A 74 -2.350 12.046 2.963 1.00 19.04 O ATOM 702 ND2 ASN A 74 -2.541 14.054 1.942 1.00 21.24 N ATOM 703 HD22 ASN A 74 -2.094 14.775 1.340 1.00 0.00 H ATOM 704 HD21 ASN A 74 -3.506 14.202 2.301 1.00 0.00 H ATOM 705 H ASN A 74 0.791 12.466 4.828 1.00 0.00 H ATOM 706 N CYS A 75 2.889 12.570 2.454 1.00 10.02 N ATOM 707 CA CYS A 75 4.122 12.210 1.769 1.00 11.11 C ATOM 708 C CYS A 75 4.586 10.810 2.151 1.00 10.42 C ATOM 709 O CYS A 75 4.217 10.264 3.195 1.00 11.21 O ATOM 710 CB CYS A 75 5.208 13.248 2.031 1.00 11.62 C ATOM 711 SG CYS A 75 6.093 13.055 3.573 1.00 14.27 S ATOM 712 H CYS A 75 2.872 13.298 3.196 1.00 0.00 H ATOM 713 N VAL A 76 5.366 10.213 1.255 1.00 9.94 N ATOM 714 CA VAL A 76 5.910 8.875 1.447 1.00 10.67 C ATOM 715 C VAL A 76 7.404 9.014 1.639 1.00 10.66 C ATOM 716 O VAL A 76 8.072 9.647 0.831 1.00 11.43 O ATOM 717 CB VAL A 76 5.557 7.972 0.277 1.00 10.72 C ATOM 718 CG1 VAL A 76 6.295 6.646 0.356 1.00 12.59 C ATOM 719 CG2 VAL A 76 4.066 7.743 0.253 1.00 13.16 C ATOM 720 H VAL A 76 5.598 10.723 0.379 1.00 0.00 H ATOM 721 N CYS A 77 7.921 8.402 2.706 1.00 10.65 N ATOM 722 CA CYS A 77 9.334 8.518 3.008 1.00 12.52 C ATOM 723 C CYS A 77 9.992 7.221 3.390 1.00 11.46 C ATOM 724 O CYS A 77 9.363 6.264 3.843 1.00 13.18 O ATOM 725 CB CYS A 77 9.559 9.562 4.097 1.00 12.31 C ATOM 726 SG CYS A 77 8.735 9.184 5.628 1.00 14.93 S ATOM 727 H CYS A 77 7.306 7.837 3.326 1.00 0.00 H ATOM 728 N GLN A 78 11.277 7.173 3.131 1.00 11.31 N ATOM 729 CA GLN A 78 12.084 6.022 3.522 1.00 11.34 C ATOM 730 C GLN A 78 12.846 6.387 4.774 1.00 11.72 C ATOM 731 O GLN A 78 13.529 7.412 4.810 1.00 11.51 O ATOM 732 CB GLN A 78 13.037 5.620 2.409 1.00 13.49 C ATOM 733 CG GLN A 78 13.874 4.377 2.787 1.00 12.18 C ATOM 734 CD GLN A 78 14.400 3.650 1.627 1.00 15.97 C ATOM 735 OE1 GLN A 78 14.793 4.265 0.627 1.00 18.44 O ATOM 736 NE2 GLN A 78 14.454 2.319 1.738 1.00 17.52 N ATOM 737 HE22 GLN A 78 14.109 1.855 2.602 1.00 0.00 H ATOM 738 HE21 GLN A 78 14.841 1.748 0.960 1.00 0.00 H ATOM 739 H GLN A 78 11.729 7.970 2.638 1.00 0.00 H ATOM 740 N ILE A 79 12.739 5.585 5.833 1.00 11.15 N ATOM 741 CA ILE A 79 13.484 5.805 7.061 1.00 11.66 C ATOM 742 C ILE A 79 14.869 5.137 6.952 1.00 12.70 C ATOM 743 O ILE A 79 14.977 3.910 6.847 1.00 15.44 O ATOM 744 CB ILE A 79 12.734 5.215 8.282 1.00 12.29 C ATOM 745 CG1 ILE A 79 11.273 5.706 8.331 1.00 13.85 C ATOM 746 CG2 ILE A 79 13.457 5.569 9.573 1.00 16.18 C ATOM 747 CD1 ILE A 79 11.074 7.201 8.110 1.00 17.52 C ATOM 748 H ILE A 79 12.097 4.769 5.778 1.00 0.00 H ATOM 749 N HIS A 80 15.915 5.956 6.971 1.00 11.55 N ATOM 750 CA HIS A 80 17.295 5.457 6.843 1.00 12.71 C ATOM 751 C HIS A 80 17.970 5.210 8.164 1.00 9.19 C ATOM 752 O HIS A 80 18.912 4.423 8.218 1.00 16.90 O ATOM 753 CB HIS A 80 18.128 6.410 5.983 1.00 12.87 C ATOM 754 CG HIS A 80 17.761 6.376 4.540 1.00 13.27 C ATOM 755 ND1 HIS A 80 18.156 5.357 3.696 1.00 16.84 N ATOM 756 CD2 HIS A 80 16.996 7.207 3.797 1.00 15.48 C ATOM 757 CE1 HIS A 80 17.648 5.566 2.498 1.00 16.86 C ATOM 758 NE2 HIS A 80 16.944 6.686 2.526 1.00 17.78 N ATOM 759 H HIS A 80 15.755 6.978 7.079 1.00 0.00 H ATOM 760 N ARG A 81 17.525 5.861 9.220 1.00 12.09 N ATOM 761 CA ARG A 81 18.086 5.629 10.551 1.00 16.21 C ATOM 762 C ARG A 81 17.046 6.000 11.591 1.00 11.33 C ATOM 763 O ARG A 81 16.480 7.100 11.536 1.00 13.66 O ATOM 764 CB ARG A 81 19.342 6.478 10.796 1.00 16.14 C ATOM 765 CG ARG A 81 20.047 6.155 12.110 1.00 20.97 C ATOM 766 CD ARG A 81 21.493 6.661 12.130 1.00 35.32 C ATOM 767 NE ARG A 81 21.628 8.091 11.858 1.00 22.98 N ATOM 768 CZ ARG A 81 21.794 9.036 12.781 1.00 14.77 C ATOM 769 NH1 ARG A 81 21.827 8.726 14.073 1.00 54.70 N ATOM 770 NH2 ARG A 81 21.916 10.310 12.408 1.00 42.52 N ATOM 771 HE ARG A 81 21.591 8.394 10.864 1.00 0.00 H ATOM 772 HH12 ARG A 81 21.957 9.474 14.784 1.00 0.00 H ATOM 773 HH11 ARG A 81 21.723 7.736 14.373 1.00 0.00 H ATOM 774 HH22 ARG A 81 22.046 11.052 13.125 1.00 0.00 H ATOM 775 HH21 ARG A 81 21.881 10.562 11.400 1.00 0.00 H ATOM 776 H ARG A 81 16.759 6.554 9.105 1.00 0.00 H ATOM 777 N PHE A 82 16.782 5.094 12.527 1.00 14.41 N ATOM 778 CA PHE A 82 15.911 5.367 13.654 1.00 13.14 C ATOM 779 C PHE A 82 16.408 4.653 14.898 1.00 14.83 C ATOM 780 O PHE A 82 17.216 3.729 14.829 1.00 16.22 O ATOM 781 CB PHE A 82 14.468 4.951 13.341 1.00 15.54 C ATOM 782 CG PHE A 82 14.257 3.476 13.185 1.00 15.99 C ATOM 783 CD1 PHE A 82 14.520 2.852 11.994 1.00 16.22 C ATOM 784 CD2 PHE A 82 13.784 2.708 14.231 1.00 17.55 C ATOM 785 CE1 PHE A 82 14.311 1.486 11.837 1.00 18.77 C ATOM 786 CE2 PHE A 82 13.568 1.340 14.070 1.00 18.00 C ATOM 787 CZ PHE A 82 13.825 0.748 12.866 1.00 17.68 C ATOM 788 H PHE A 82 17.217 4.153 12.448 1.00 0.00 H ATOM 789 N ILE A 83 15.919 5.105 16.030 1.00 16.92 N ATOM 790 CA ILE A 83 16.115 4.307 17.235 1.00 20.55 C ATOM 791 C ILE A 83 14.829 4.256 18.003 1.00 19.38 C ATOM 792 O ILE A 83 13.953 5.119 17.869 1.00 20.72 O ATOM 793 CB ILE A 83 17.194 4.850 18.146 1.00 27.30 C ATOM 794 CG1 ILE A 83 16.926 6.301 18.453 1.00 19.70 C ATOM 795 CG2 ILE A 83 18.571 4.675 17.519 1.00 30.21 C ATOM 796 CD1 ILE A 83 17.755 6.837 19.604 1.00 38.94 C ATOM 797 H ILE A 83 15.405 6.009 16.066 1.00 0.00 H ATOM 798 N VAL A 84 14.714 3.232 18.821 1.00 17.02 N ATOM 799 CA VAL A 84 13.573 3.096 19.690 1.00 16.40 C ATOM 800 C VAL A 84 14.036 3.421 21.103 1.00 14.33 C ATOM 801 O VAL A 84 15.090 2.957 21.537 1.00 18.54 O ATOM 802 CB VAL A 84 12.992 1.672 19.624 1.00 18.13 C ATOM 803 CG1 VAL A 84 11.926 1.470 20.671 1.00 23.89 C ATOM 804 CG2 VAL A 84 12.454 1.393 18.239 1.00 25.98 C ATOM 805 H VAL A 84 15.460 2.508 18.841 1.00 0.00 H ATOM 806 N ASN A 85 13.254 4.224 21.808 1.00 15.79 N ATOM 807 CA ASN A 85 13.458 4.476 23.231 1.00 16.92 C ATOM 808 C ASN A 85 12.218 4.100 24.008 1.00 15.29 C ATOM 809 O ASN A 85 11.102 4.176 23.525 1.00 21.45 O ATOM 810 CB ASN A 85 13.823 5.936 23.495 1.00 19.13 C ATOM 811 CG ASN A 85 15.306 6.204 23.332 1.00 21.48 C ATOM 812 OD1 ASN A 85 16.148 5.341 23.586 1.00 17.64 O ATOM 813 ND2 ASN A 85 15.633 7.401 22.883 1.00 20.92 N ATOM 814 HD22 ASN A 85 14.891 8.101 22.681 1.00 0.00 H ATOM 815 HD21 ASN A 85 16.633 7.644 22.731 1.00 0.00 H ATOM 816 H ASN A 85 12.461 4.695 21.327 1.00 0.00 H ATOM 817 N THR A 86 12.411 3.671 25.220 1.00 12.17 N ATOM 818 CA THR A 86 11.333 3.187 26.079 1.00 11.72 C ATOM 819 C THR A 86 11.280 4.062 27.321 1.00 13.77 C ATOM 820 O THR A 86 12.303 4.258 28.009 1.00 14.18 O ATOM 821 CB THR A 86 11.559 1.722 26.469 1.00 12.05 C ATOM 822 OG1 THR A 86 11.681 0.924 25.279 1.00 12.30 O ATOM 823 CG2 THR A 86 10.420 1.187 27.284 1.00 13.25 C ATOM 824 HG1 THR A 86 11.827 -0.022 25.531 1.00 0.00 H ATOM 825 H THR A 86 13.380 3.672 25.597 1.00 0.00 H ATOM 826 N LEU A 87 10.100 4.605 27.576 1.00 12.57 N ATOM 827 CA LEU A 87 9.865 5.468 28.720 1.00 14.95 C ATOM 828 C LEU A 87 9.756 4.658 30.004 1.00 15.56 C ATOM 829 O LEU A 87 9.550 3.435 29.987 1.00 13.93 O ATOM 830 CB LEU A 87 8.580 6.269 28.494 1.00 15.89 C ATOM 831 CG LEU A 87 8.558 7.083 27.190 1.00 19.15 C ATOM 832 CD1 LEU A 87 7.305 7.933 27.231 1.00 24.54 C ATOM 833 CD2 LEU A 87 9.775 7.943 27.015 1.00 25.81 C ATOM 834 H LEU A 87 9.309 4.405 26.931 1.00 0.00 H ATOM 835 N LYS A 88 9.871 5.352 31.129 1.00 15.95 N ATOM 836 CA LYS A 88 9.749 4.718 32.426 1.00 16.72 C ATOM 837 C LYS A 88 8.460 3.942 32.565 1.00 16.68 C ATOM 838 O LYS A 88 8.435 2.898 33.234 1.00 19.13 O ATOM 839 CB LYS A 88 9.845 5.774 33.548 1.00 19.59 C ATOM 840 CG LYS A 88 11.203 6.394 33.718 1.00 25.72 C ATOM 841 CD LYS A 88 11.251 7.360 34.919 1.00 23.39 C ATOM 842 CE LYS A 88 10.562 8.678 34.621 1.00 44.36 C ATOM 843 NZ LYS A 88 10.623 9.614 35.777 1.00 42.75 N ATOM 844 HZ1 LYS A 88 10.154 9.180 36.598 1.00 0.00 H ATOM 845 HZ2 LYS A 88 11.617 9.812 36.009 1.00 0.00 H ATOM 846 HZ3 LYS A 88 10.140 10.501 35.529 1.00 0.00 H ATOM 847 H LYS A 88 10.053 6.375 31.079 1.00 0.00 H ATOM 848 N ASP A 89 7.380 4.436 31.970 1.00 16.23 N ATOM 849 CA ASP A 89 6.092 3.807 32.095 1.00 15.51 C ATOM 850 C ASP A 89 5.864 2.646 31.137 1.00 18.60 C ATOM 851 O ASP A 89 4.813 2.009 31.168 1.00 16.97 O ATOM 852 CB ASP A 89 4.953 4.843 31.999 1.00 20.08 C ATOM 853 CG ASP A 89 4.847 5.534 30.639 1.00 26.85 C ATOM 854 OD1 ASP A 89 5.184 4.975 29.578 1.00 21.20 O ATOM 855 OD2 ASP A 89 4.342 6.684 30.631 1.00 33.42 O ATOM 856 H ASP A 89 7.468 5.300 31.399 1.00 0.00 H ATOM 857 N GLY A 90 6.840 2.387 30.267 1.00 14.46 N ATOM 858 CA GLY A 90 6.752 1.274 29.344 1.00 14.79 C ATOM 859 C GLY A 90 6.422 1.578 27.904 1.00 15.24 C ATOM 860 O GLY A 90 6.574 0.739 27.038 1.00 15.85 O ATOM 861 H GLY A 90 7.682 2.997 30.250 1.00 0.00 H ATOM 862 N ARG A 91 5.934 2.785 27.647 1.00 15.61 N ATOM 863 CA ARG A 91 5.632 3.163 26.268 1.00 16.72 C ATOM 864 C ARG A 91 6.898 3.343 25.451 1.00 14.87 C ATOM 865 O ARG A 91 7.958 3.739 25.949 1.00 15.78 O ATOM 866 CB ARG A 91 4.804 4.433 26.204 1.00 18.19 C ATOM 867 CG ARG A 91 3.378 4.227 26.737 1.00 24.63 C ATOM 868 CD ARG A 91 2.602 5.536 26.839 1.00 28.14 C ATOM 869 NE ARG A 91 3.232 6.455 27.770 1.00 28.95 N ATOM 870 CZ ARG A 91 2.940 7.745 27.872 1.00 32.19 C ATOM 871 NH1 ARG A 91 3.578 8.485 28.761 1.00 33.81 N ATOM 872 NH2 ARG A 91 2.028 8.290 27.081 1.00 32.88 N ATOM 873 HE ARG A 91 3.965 6.075 28.402 1.00 0.00 H ATOM 874 HH12 ARG A 91 3.357 9.497 28.850 1.00 0.00 H ATOM 875 HH11 ARG A 91 4.301 8.055 29.372 1.00 0.00 H ATOM 876 HH22 ARG A 91 1.804 9.302 27.166 1.00 0.00 H ATOM 877 HH21 ARG A 91 1.536 7.706 26.375 1.00 0.00 H ATOM 878 H ARG A 91 5.767 3.458 28.422 1.00 0.00 H ATOM 879 N ARG A 92 6.783 3.074 24.171 1.00 16.01 N ATOM 880 CA ARG A 92 7.907 3.216 23.274 1.00 15.63 C ATOM 881 C ARG A 92 7.717 4.359 22.326 1.00 15.30 C ATOM 882 O ARG A 92 6.595 4.626 21.891 1.00 18.94 O ATOM 883 CB ARG A 92 8.186 1.909 22.560 1.00 20.98 C ATOM 884 CG ARG A 92 8.895 0.962 23.529 1.00 22.26 C ATOM 885 CD ARG A 92 9.270 -0.330 22.922 1.00 24.92 C ATOM 886 NE ARG A 92 10.135 -1.114 23.816 1.00 22.50 N ATOM 887 CZ ARG A 92 10.327 -2.413 23.693 1.00 17.09 C ATOM 888 NH1 ARG A 92 9.728 -3.102 22.731 1.00 21.74 N ATOM 889 NH2 ARG A 92 11.131 -3.033 24.528 1.00 15.36 N ATOM 890 HE ARG A 92 10.623 -0.616 24.588 1.00 0.00 H ATOM 891 HH12 ARG A 92 9.889 -4.126 22.647 1.00 0.00 H ATOM 892 HH11 ARG A 92 9.097 -2.618 22.061 1.00 0.00 H ATOM 893 HH22 ARG A 92 11.287 -4.057 24.436 1.00 0.00 H ATOM 894 HH21 ARG A 92 11.611 -2.499 25.280 1.00 0.00 H ATOM 895 H ARG A 92 5.867 2.753 23.796 1.00 0.00 H ATOM 896 N VAL A 93 8.821 5.049 22.083 1.00 13.87 N ATOM 897 CA VAL A 93 8.929 6.199 21.193 1.00 13.24 C ATOM 898 C VAL A 93 9.925 5.836 20.089 1.00 14.87 C ATOM 899 O VAL A 93 11.012 5.309 20.374 1.00 16.37 O ATOM 900 CB VAL A 93 9.490 7.409 21.971 1.00 14.96 C ATOM 901 CG1 VAL A 93 9.685 8.615 21.057 1.00 18.06 C ATOM 902 CG2 VAL A 93 8.590 7.776 23.143 1.00 25.07 C ATOM 903 H VAL A 93 9.688 4.744 22.570 1.00 0.00 H ATOM 904 N VAL A 94 9.611 6.146 18.847 1.00 14.95 N ATOM 905 CA VAL A 94 10.499 5.821 17.724 1.00 13.51 C ATOM 906 C VAL A 94 11.053 7.137 17.249 1.00 13.60 C ATOM 907 O VAL A 94 10.280 8.001 16.792 1.00 16.33 O ATOM 908 CB VAL A 94 9.785 5.088 16.585 1.00 13.67 C ATOM 909 CG1 VAL A 94 10.746 4.785 15.454 1.00 16.75 C ATOM 910 CG2 VAL A 94 9.127 3.806 17.092 1.00 16.09 C ATOM 911 H VAL A 94 8.712 6.633 18.658 1.00 0.00 H ATOM 912 N ILE A 95 12.354 7.352 17.378 1.00 15.01 N ATOM 913 CA ILE A 95 12.987 8.603 16.986 1.00 13.72 C ATOM 914 C ILE A 95 13.569 8.480 15.576 1.00 15.23 C ATOM 915 O ILE A 95 14.427 7.619 15.322 1.00 15.62 O ATOM 916 CB ILE A 95 14.114 8.957 17.963 1.00 17.01 C ATOM 917 CG1 ILE A 95 13.608 8.881 19.417 1.00 18.20 C ATOM 918 CG2 ILE A 95 14.685 10.326 17.639 1.00 21.04 C ATOM 919 CD1 ILE A 95 12.554 9.914 19.772 1.00 18.19 C ATOM 920 H ILE A 95 12.947 6.596 17.776 1.00 0.00 H ATOM 921 N LEU A 96 13.083 9.317 14.661 1.00 12.99 N ATOM 922 CA LEU A 96 13.508 9.279 13.273 1.00 12.78 C ATOM 923 C LEU A 96 14.708 10.189 13.105 1.00 13.61 C ATOM 924 O LEU A 96 14.616 11.397 13.331 1.00 15.01 O ATOM 925 CB LEU A 96 12.346 9.724 12.376 1.00 14.03 C ATOM 926 CG LEU A 96 11.053 8.906 12.437 1.00 15.03 C ATOM 927 CD1 LEU A 96 10.005 9.513 11.511 1.00 17.20 C ATOM 928 CD2 LEU A 96 11.293 7.429 12.108 1.00 15.57 C ATOM 929 H LEU A 96 12.375 10.022 14.950 1.00 0.00 H ATOM 930 N MET A 97 15.848 9.607 12.748 1.00 13.83 N ATOM 931 CA MET A 97 17.112 10.328 12.691 1.00 13.88 C ATOM 932 C MET A 97 17.508 10.772 11.288 1.00 13.97 C ATOM 933 O MET A 97 18.043 11.870 11.092 1.00 15.24 O ATOM 934 CB MET A 97 18.193 9.434 13.282 1.00 16.02 C ATOM 935 CG MET A 97 17.924 9.018 14.705 1.00 13.57 C ATOM 936 SD MET A 97 17.824 10.354 15.913 1.00 20.87 S ATOM 937 CE MET A 97 19.392 11.188 15.697 1.00 34.76 C ATOM 938 H MET A 97 15.837 8.597 12.500 1.00 0.00 H ATOM 939 N GLU A 98 17.242 9.905 10.324 1.00 12.50 N ATOM 940 CA GLU A 98 17.500 10.177 8.912 1.00 13.84 C ATOM 941 C GLU A 98 16.338 9.642 8.119 1.00 12.56 C ATOM 942 O GLU A 98 15.889 8.500 8.306 1.00 12.70 O ATOM 943 CB GLU A 98 18.766 9.494 8.400 1.00 16.50 C ATOM 944 CG GLU A 98 20.051 10.055 8.977 1.00 21.09 C ATOM 945 CD GLU A 98 21.260 9.412 8.342 1.00 25.58 C ATOM 946 OE1 GLU A 98 21.213 8.188 8.068 1.00 28.14 O ATOM 947 OE2 GLU A 98 22.242 10.143 8.099 1.00 32.64 O ATOM 948 H GLU A 98 16.830 8.986 10.584 1.00 0.00 H ATOM 949 N LEU A 99 15.830 10.471 7.233 1.00 13.16 N ATOM 950 CA LEU A 99 14.817 10.003 6.312 1.00 18.29 C ATOM 951 C LEU A 99 14.830 10.783 5.021 1.00 15.19 C ATOM 952 O LEU A 99 15.339 11.915 4.929 1.00 19.37 O ATOM 953 CB LEU A 99 13.462 10.042 6.939 1.00 21.47 C ATOM 954 CG LEU A 99 12.944 11.429 7.232 1.00 15.52 C ATOM 955 CD1 LEU A 99 12.266 12.108 5.971 1.00 22.04 C ATOM 956 CD2 LEU A 99 11.913 11.399 8.364 1.00 26.30 C ATOM 957 H LEU A 99 16.155 11.458 7.195 1.00 0.00 H ATOM 958 N GLU A 100 14.311 10.114 4.030 1.00 13.52 N ATOM 959 CA GLU A 100 14.245 10.650 2.683 1.00 13.25 C ATOM 960 C GLU A 100 12.805 10.692 2.230 1.00 12.22 C ATOM 961 O GLU A 100 12.054 9.705 2.376 1.00 14.22 O ATOM 962 CB GLU A 100 15.053 9.771 1.745 1.00 16.01 C ATOM 963 CG GLU A 100 14.712 9.919 0.299 1.00 16.98 C ATOM 964 CD GLU A 100 15.508 8.962 -0.560 1.00 17.98 C ATOM 965 OE1 GLU A 100 15.511 9.157 -1.792 1.00 19.73 O ATOM 966 OE2 GLU A 100 16.127 8.016 -0.003 1.00 17.55 O ATOM 967 H GLU A 100 13.931 9.163 4.211 1.00 0.00 H ATOM 968 N VAL A 101 12.381 11.824 1.694 1.00 11.75 N ATOM 969 CA VAL A 101 11.039 11.938 1.105 1.00 11.85 C ATOM 970 C VAL A 101 11.088 11.372 -0.303 1.00 12.18 C ATOM 971 O VAL A 101 11.761 11.933 -1.168 1.00 15.46 O ATOM 972 CB VAL A 101 10.539 13.396 1.090 1.00 12.85 C ATOM 973 CG1 VAL A 101 9.152 13.487 0.469 1.00 17.67 C ATOM 974 CG2 VAL A 101 10.473 13.946 2.497 1.00 15.74 C ATOM 975 H VAL A 101 13.011 12.652 1.689 1.00 0.00 H ATOM 976 N LEU A 102 10.445 10.252 -0.547 1.00 12.07 N ATOM 977 CA LEU A 102 10.394 9.614 -1.859 1.00 12.73 C ATOM 978 C LEU A 102 9.347 10.252 -2.761 1.00 14.52 C ATOM 979 O LEU A 102 9.562 10.359 -3.963 1.00 15.59 O ATOM 980 CB LEU A 102 10.098 8.125 -1.745 1.00 13.11 C ATOM 981 CG LEU A 102 11.080 7.329 -0.890 1.00 13.37 C ATOM 982 CD1 LEU A 102 10.672 5.875 -0.933 1.00 16.15 C ATOM 983 CD2 LEU A 102 12.520 7.477 -1.344 1.00 18.74 C ATOM 984 H LEU A 102 9.943 9.794 0.240 1.00 0.00 H ATOM 985 N LYS A 103 8.200 10.602 -2.207 1.00 12.80 N ATOM 986 CA LYS A 103 7.143 11.267 -2.961 1.00 12.02 C ATOM 987 C LYS A 103 6.551 12.327 -2.089 1.00 12.84 C ATOM 988 O LYS A 103 6.186 12.074 -0.920 1.00 12.91 O ATOM 989 CB LYS A 103 6.057 10.287 -3.313 1.00 17.58 C ATOM 990 CG LYS A 103 6.451 9.284 -4.327 1.00 18.23 C ATOM 991 CD LYS A 103 5.234 8.496 -4.831 1.00 15.94 C ATOM 992 CE LYS A 103 5.531 7.731 -6.100 1.00 35.75 C ATOM 993 NZ LYS A 103 4.351 6.958 -6.573 1.00 34.79 N ATOM 994 HZ1 LYS A 103 4.068 6.276 -5.840 1.00 0.00 H ATOM 995 HZ2 LYS A 103 3.564 7.611 -6.763 1.00 0.00 H ATOM 996 HZ3 LYS A 103 4.599 6.449 -7.445 1.00 0.00 H ATOM 997 H LYS A 103 8.045 10.397 -1.199 1.00 0.00 H ATOM 998 N SER A 104 6.465 13.544 -2.625 1.00 14.54 N ATOM 999 CA SER A 104 5.840 14.638 -1.908 1.00 13.79 C ATOM 1000 C SER A 104 4.366 14.396 -1.637 1.00 13.33 C ATOM 1001 O SER A 104 3.695 13.647 -2.322 1.00 12.42 O ATOM 1002 CB SER A 104 5.945 15.925 -2.704 1.00 15.02 C ATOM 1003 OG SER A 104 5.124 15.794 -3.838 1.00 20.95 O ATOM 1004 HG SER A 104 4.189 15.641 -3.551 1.00 0.00 H ATOM 1005 H SER A 104 6.853 13.712 -3.575 1.00 0.00 H ATOM 1006 N ALA A 105 3.845 15.102 -0.651 1.00 12.70 N ATOM 1007 CA ALA A 105 2.431 15.036 -0.323 1.00 14.71 C ATOM 1008 C ALA A 105 1.564 15.299 -1.541 1.00 13.78 C ATOM 1009 O ALA A 105 0.559 14.625 -1.739 1.00 15.16 O ATOM 1010 CB ALA A 105 2.131 16.045 0.778 1.00 16.59 C ATOM 1011 H ALA A 105 4.464 15.723 -0.093 1.00 0.00 H ATOM 1012 N GLU A 106 1.957 16.277 -2.356 1.00 15.04 N ATOM 1013 CA GLU A 106 1.128 16.704 -3.466 1.00 15.28 C ATOM 1014 C GLU A 106 1.109 15.652 -4.574 1.00 17.49 C ATOM 1015 O GLU A 106 0.161 15.581 -5.349 1.00 18.48 O ATOM 1016 CB GLU A 106 1.629 18.062 -3.994 1.00 21.10 C ATOM 1017 CG GLU A 106 1.567 19.259 -2.997 1.00 16.51 C ATOM 1018 CD GLU A 106 2.617 19.215 -1.875 1.00 20.10 C ATOM 1019 OE1 GLU A 106 3.657 18.558 -2.043 1.00 23.61 O ATOM 1020 OE2 GLU A 106 2.404 19.851 -0.818 1.00 21.74 O ATOM 1021 H GLU A 106 2.873 16.742 -2.193 1.00 0.00 H ATOM 1022 N ALA A 107 2.163 14.829 -4.649 1.00 14.22 N ATOM 1023 CA ALA A 107 2.292 13.754 -5.624 1.00 15.55 C ATOM 1024 C ALA A 107 1.596 12.444 -5.239 1.00 18.01 C ATOM 1025 O ALA A 107 1.414 11.564 -6.072 1.00 24.78 O ATOM 1026 CB ALA A 107 3.773 13.475 -5.936 1.00 19.46 C ATOM 1027 H ALA A 107 2.938 14.966 -3.969 1.00 0.00 H ATOM 1028 N VAL A 108 1.199 12.329 -3.983 1.00 13.15 N ATOM 1029 CA VAL A 108 0.499 11.160 -3.456 1.00 13.77 C ATOM 1030 C VAL A 108 -0.968 11.490 -3.199 1.00 14.50 C ATOM 1031 O VAL A 108 -1.863 10.856 -3.757 1.00 18.40 O ATOM 1032 CB VAL A 108 1.156 10.655 -2.129 1.00 12.53 C ATOM 1033 CG1 VAL A 108 0.440 9.429 -1.604 1.00 14.34 C ATOM 1034 CG2 VAL A 108 2.641 10.328 -2.331 1.00 14.49 C ATOM 1035 H VAL A 108 1.396 13.116 -3.333 1.00 0.00 H ATOM 1036 N GLY A 109 -1.195 12.444 -2.322 1.00 13.07 N ATOM 1037 CA GLY A 109 -2.493 13.124 -2.241 1.00 15.75 C ATOM 1038 C GLY A 109 -3.588 12.498 -1.404 1.00 15.26 C ATOM 1039 O GLY A 109 -4.610 13.144 -1.151 1.00 15.77 O ATOM 1040 H GLY A 109 -0.435 12.723 -1.669 1.00 0.00 H ATOM 1041 N VAL A 110 -3.386 11.276 -0.932 1.00 15.55 N ATOM 1042 CA VAL A 110 -4.397 10.536 -0.185 1.00 15.34 C ATOM 1043 C VAL A 110 -3.694 9.616 0.815 1.00 13.04 C ATOM 1044 O VAL A 110 -2.540 9.224 0.564 1.00 12.64 O ATOM 1045 CB VAL A 110 -5.277 9.673 -1.130 1.00 15.29 C ATOM 1046 CG1 VAL A 110 -6.076 10.559 -2.100 1.00 19.33 C ATOM 1047 CG2 VAL A 110 -4.432 8.651 -1.887 1.00 19.25 C ATOM 1048 H VAL A 110 -2.465 10.824 -1.102 1.00 0.00 H ATOM 1049 N LYS A 111 -4.395 9.242 1.892 1.00 14.83 N ATOM 1050 CA LYS A 111 -3.950 8.185 2.800 1.00 14.14 C ATOM 1051 C LYS A 111 -4.075 6.882 2.054 1.00 14.36 C ATOM 1052 O LYS A 111 -5.172 6.481 1.629 1.00 17.93 O ATOM 1053 CB LYS A 111 -4.844 8.143 4.038 1.00 15.58 C ATOM 1054 CG LYS A 111 -4.491 6.985 4.953 1.00 16.16 C ATOM 1055 CD LYS A 111 -5.088 7.075 6.365 1.00 25.03 C ATOM 1056 CE LYS A 111 -6.573 7.022 6.379 1.00 30.30 C ATOM 1057 NZ LYS A 111 -7.035 6.847 7.791 1.00 28.52 N ATOM 1058 HZ1 LYS A 111 -6.646 5.962 8.174 1.00 0.00 H ATOM 1059 HZ2 LYS A 111 -6.705 7.649 8.364 1.00 0.00 H ATOM 1060 HZ3 LYS A 111 -8.074 6.809 7.812 1.00 0.00 H ATOM 1061 H LYS A 111 -5.295 9.724 2.092 1.00 0.00 H ATOM 1062 N ILE A 112 -2.966 6.182 1.890 1.00 11.87 N ATOM 1063 CA ILE A 112 -2.907 4.910 1.177 1.00 12.90 C ATOM 1064 C ILE A 112 -3.481 3.762 2.018 1.00 13.56 C ATOM 1065 O ILE A 112 -3.148 3.575 3.183 1.00 13.66 O ATOM 1066 CB ILE A 112 -1.447 4.609 0.828 1.00 12.56 C ATOM 1067 CG1 ILE A 112 -0.908 5.602 -0.202 1.00 12.83 C ATOM 1068 CG2 ILE A 112 -1.245 3.147 0.323 1.00 16.53 C ATOM 1069 CD1 ILE A 112 0.595 5.530 -0.340 1.00 16.24 C ATOM 1070 H ILE A 112 -2.084 6.559 2.292 1.00 0.00 H ATOM 1071 N GLY A 113 -4.335 2.950 1.397 1.00 16.57 N ATOM 1072 CA GLY A 113 -4.937 1.829 2.095 1.00 17.57 C ATOM 1073 C GLY A 113 -5.919 2.227 3.179 1.00 17.96 C ATOM 1074 O GLY A 113 -6.432 3.331 3.211 1.00 17.93 O ATOM 1075 H GLY A 113 -4.573 3.122 0.399 1.00 0.00 H ATOM 1076 N ASN A 114 -6.143 1.295 4.109 1.00 18.68 N ATOM 1077 CA ASN A 114 -6.981 1.527 5.276 1.00 18.07 C ATOM 1078 C ASN A 114 -6.290 1.031 6.534 1.00 17.31 C ATOM 1079 O ASN A 114 -6.753 0.090 7.194 1.00 20.33 O ATOM 1080 CB ASN A 114 -8.346 0.839 5.127 1.00 23.87 C ATOM 1081 CG ASN A 114 -9.365 1.314 6.163 1.00 14.49 C ATOM 1082 OD1 ASN A 114 -9.172 2.318 6.855 1.00 28.89 O ATOM 1083 ND2 ASN A 114 -10.464 0.571 6.280 1.00 35.04 N ATOM 1084 HD22 ASN A 114 -10.591 -0.268 5.679 1.00 0.00 H ATOM 1085 HD21 ASN A 114 -11.195 0.830 6.972 1.00 0.00 H ATOM 1086 H ASN A 114 -5.699 0.362 3.994 1.00 0.00 H ATOM 1087 N PRO A 115 -5.180 1.673 6.890 1.00 15.33 N ATOM 1088 CA PRO A 115 -4.387 1.210 8.024 1.00 15.88 C ATOM 1089 C PRO A 115 -5.148 1.398 9.315 1.00 14.15 C ATOM 1090 O PRO A 115 -5.903 2.362 9.456 1.00 18.65 O ATOM 1091 CB PRO A 115 -3.140 2.103 7.953 1.00 12.73 C ATOM 1092 CG PRO A 115 -3.651 3.376 7.316 1.00 14.61 C ATOM 1093 CD PRO A 115 -4.575 2.862 6.253 1.00 14.49 C ATOM 1094 N VAL A 116 -4.931 0.512 10.288 1.00 14.86 N ATOM 1095 CA VAL A 116 -5.588 0.619 11.591 1.00 17.14 C ATOM 1096 C VAL A 116 -4.580 0.838 12.687 1.00 13.20 C ATOM 1097 O VAL A 116 -3.438 0.418 12.550 1.00 13.58 O ATOM 1098 CB VAL A 116 -6.426 -0.647 11.915 1.00 16.72 C ATOM 1099 CG1 VAL A 116 -7.496 -0.836 10.878 1.00 25.47 C ATOM 1100 CG2 VAL A 116 -5.557 -1.853 11.986 1.00 18.03 C ATOM 1101 H VAL A 116 -4.276 -0.277 10.116 1.00 0.00 H ATOM 1102 N PRO A 117 -4.976 1.451 13.793 1.00 16.27 N ATOM 1103 CA PRO A 117 -3.989 1.712 14.854 1.00 15.04 C ATOM 1104 C PRO A 117 -3.306 0.464 15.408 1.00 14.50 C ATOM 1105 O PRO A 117 -3.952 -0.552 15.664 1.00 19.17 O ATOM 1106 CB PRO A 117 -4.812 2.420 15.939 1.00 18.66 C ATOM 1107 CG PRO A 117 -5.945 3.003 15.195 1.00 21.60 C ATOM 1108 CD PRO A 117 -6.277 2.062 14.099 1.00 21.15 C ATOM 1109 N TYR A 118 -1.998 0.526 15.591 1.00 16.59 N ATOM 1110 CA TYR A 118 -1.236 -0.548 16.193 1.00 17.39 C ATOM 1111 C TYR A 118 -1.464 -0.475 17.671 1.00 19.99 C ATOM 1112 O TYR A 118 -1.417 0.582 18.253 1.00 22.38 O ATOM 1113 CB TYR A 118 0.258 -0.384 15.901 1.00 17.16 C ATOM 1114 CG TYR A 118 1.089 -1.506 16.454 1.00 19.56 C ATOM 1115 CD1 TYR A 118 1.150 -2.716 15.809 1.00 18.03 C ATOM 1116 CD2 TYR A 118 1.796 -1.348 17.634 1.00 21.42 C ATOM 1117 CE1 TYR A 118 1.900 -3.760 16.304 1.00 20.48 C ATOM 1118 CE2 TYR A 118 2.549 -2.396 18.145 1.00 22.69 C ATOM 1119 CZ TYR A 118 2.592 -3.586 17.475 1.00 27.16 C ATOM 1120 OH TYR A 118 3.345 -4.625 17.988 1.00 37.75 O ATOM 1121 HH TYR A 118 3.008 -4.862 18.888 1.00 0.00 H ATOM 1122 H TYR A 118 -1.494 1.384 15.289 1.00 0.00 H ATOM 1123 N ASN A 119 -1.730 -1.627 18.271 1.00 22.86 N ATOM 1124 CA ASN A 119 -1.989 -1.719 19.699 1.00 23.94 C ATOM 1125 C ASN A 119 -0.745 -2.195 20.443 1.00 30.75 C ATOM 1126 O ASN A 119 -0.302 -3.324 20.245 1.00 33.40 O ATOM 1127 CB ASN A 119 -3.154 -2.687 19.950 1.00 58.31 C ATOM 1128 CG ASN A 119 -4.442 -2.253 19.257 1.00 22.83 C ATOM 1129 OD1 ASN A 119 -4.956 -1.155 19.490 1.00 42.65 O ATOM 1130 ND2 ASN A 119 -4.959 -3.115 18.394 1.00 51.49 N ATOM 1131 HD22 ASN A 119 -4.492 -4.029 18.229 1.00 0.00 H ATOM 1132 HD21 ASN A 119 -5.832 -2.877 17.881 1.00 0.00 H ATOM 1133 H ASN A 119 -1.754 -2.496 17.700 1.00 0.00 H ATOM 1134 N GLU A 120 -0.174 -1.306 21.253 1.00 36.58 N ATOM 1135 CA GLU A 120 0.918 -1.628 22.189 1.00 49.18 C ATOM 1136 C GLU A 120 1.938 -2.624 21.643 1.00 55.56 C ATOM 1137 O GLU A 120 2.412 -3.505 22.366 1.00 61.82 O ATOM 1138 CB GLU A 120 0.355 -2.150 23.530 1.00 31.36 C ATOM 1139 CG GLU A 120 1.153 -1.661 24.741 1.00 46.22 C ATOM 1140 CD GLU A 120 0.723 -2.301 26.055 1.00 47.80 C ATOM 1141 OE1 GLU A 120 0.291 -3.473 26.040 1.00 69.09 O ATOM 1142 OE2 GLU A 120 0.822 -1.628 27.108 1.00 60.99 O ATOM 1143 H GLU A 120 -0.519 -0.325 21.224 1.00 0.00 H TER 1144 GLU A 120 HETATM 1145 O HOH 1 -1.328 4.857 4.673 1.00 14.43 O HETATM 1146 O HOH 2 2.627 -3.410 10.991 1.00 15.63 O HETATM 1147 O HOH 3 11.360 17.375 16.128 1.00 15.35 O HETATM 1148 O HOH 4 4.076 -3.642 0.279 1.00 15.64 O HETATM 1149 O HOH 5 -2.160 4.934 15.378 1.00 19.88 O HETATM 1150 O HOH 6 -1.347 13.970 -6.912 1.00 17.95 O HETATM 1151 O HOH 7 17.955 2.476 11.694 1.00 24.40 O HETATM 1152 O HOH 8 13.300 5.882 30.069 1.00 20.15 O HETATM 1153 O HOH 9 0.096 -5.700 13.152 1.00 23.23 O HETATM 1154 O HOH 10 7.363 13.819 -5.373 1.00 23.13 O HETATM 1155 O HOH 11 0.040 17.871 3.039 1.00 21.44 O HETATM 1156 O HOH 12 18.841 16.027 16.284 1.00 26.71 O HETATM 1157 O HOH 13 7.267 22.070 19.718 1.00 23.61 O HETATM 1158 O HOH 14 13.990 11.212 -2.857 1.00 25.96 O HETATM 1159 O HOH 15 16.124 0.318 21.253 1.00 28.36 O HETATM 1160 O HOH 16 -1.619 3.335 17.549 1.00 24.85 O HETATM 1161 O HOH 17 4.521 1.403 23.200 1.00 27.37 O HETATM 1162 O HOH 18 17.590 7.426 -1.775 1.00 20.11 O HETATM 1163 O HOH 19 2.307 -5.606 26.062 1.00 30.96 O HETATM 1164 O HOH 20 1.655 18.360 7.538 1.00 30.61 O HETATM 1165 O HOH 21 5.856 -7.659 10.739 1.00 29.53 O HETATM 1166 O HOH 22 9.964 -6.083 22.170 1.00 29.06 O HETATM 1167 O HOH 23 3.223 -0.619 26.655 1.00 28.97 O HETATM 1168 O HOH 24 13.357 24.023 14.647 1.00 24.76 O HETATM 1169 O HOH 25 -5.531 -2.269 8.003 1.00 24.78 O HETATM 1170 O HOH 26 -3.557 -0.547 -2.490 1.00 28.41 O HETATM 1171 O HOH 27 12.077 -5.633 23.950 1.00 25.06 O HETATM 1172 O HOH 28 -1.251 19.095 12.875 1.00 26.07 O HETATM 1173 O HOH 29 7.646 27.201 8.803 1.00 33.17 O HETATM 1174 O HOH 30 0.618 6.515 -10.658 1.00 28.62 O HETATM 1175 O HOH 31 -0.157 17.510 9.419 1.00 37.72 O HETATM 1176 O HOH 32 16.392 2.568 9.161 1.00 26.99 O HETATM 1177 O HOH 33 20.587 3.992 4.351 1.00 40.47 O HETATM 1178 O HOH 34 -3.277 11.928 5.785 1.00 28.08 O HETATM 1179 O HOH 35 13.904 25.129 10.198 1.00 32.24 O HETATM 1180 O HOH 36 3.919 -4.499 20.583 1.00 42.52 O HETATM 1181 O HOH 37 -7.279 4.056 7.840 1.00 28.09 O HETATM 1182 O HOH 38 2.038 -1.551 -8.325 1.00 36.74 O HETATM 1183 O HOH 39 5.431 -0.618 24.943 1.00 26.84 O HETATM 1184 O HOH 40 -5.364 7.379 10.265 1.00 34.41 O HETATM 1185 O HOH 41 5.285 20.542 6.704 1.00 26.16 O HETATM 1186 O HOH 42 -3.004 17.733 14.249 1.00 38.89 O HETATM 1187 O HOH 43 -7.932 6.032 3.456 1.00 33.45 O HETATM 1188 O HOH 44 11.270 -2.091 19.898 1.00 32.93 O HETATM 1189 O HOH 45 18.865 -6.979 10.221 1.00 41.31 O HETATM 1190 O HOH 46 16.449 14.393 5.980 1.00 34.16 O HETATM 1191 O HOH 47 -6.581 -0.784 16.323 1.00 34.22 O HETATM 1192 O HOH 48 11.383 7.083 -5.321 1.00 52.74 O HETATM 1193 O HOH 49 13.660 26.386 15.947 1.00 39.35 O HETATM 1194 O HOH 50 -5.669 10.914 6.318 1.00 35.58 O HETATM 1195 O HOH 51 -4.601 -1.104 3.722 1.00 32.82 O HETATM 1196 O HOH 52 7.284 7.630 31.691 1.00 26.22 O HETATM 1197 O HOH 53 10.578 8.161 30.836 1.00 28.25 O HETATM 1198 O HOH 54 5.323 -3.528 24.813 1.00 33.87 O HETATM 1199 O HOH 55 -3.834 2.810 -12.567 1.00 32.70 O HETATM 1200 O HOH 56 0.884 13.560 14.955 1.00 28.51 O HETATM 1201 O HOH 57 -1.496 12.663 15.271 1.00 35.52 O HETATM 1202 O HOH 58 6.735 7.956 34.528 1.00 41.82 O HETATM 1203 O HOH 59 -5.675 -2.906 5.002 1.00 45.97 O HETATM 1204 O HOH 60 -4.866 6.057 12.621 1.00 33.71 O HETATM 1205 O HOH 61 6.259 -4.343 22.907 1.00 42.36 O HETATM 1206 O HOH 62 1.622 -6.079 10.764 1.00 32.71 O HETATM 1207 O HOH 63 0.867 5.147 19.675 1.00 25.98 O HETATM 1208 O HOH 64 15.517 8.067 -3.724 1.00 47.96 O HETATM 1209 O HOH 65 17.480 19.015 20.470 1.00 40.57 O HETATM 1210 O HOH 66 -2.110 0.447 -14.050 1.00 43.09 O HETATM 1211 O HOH 67 1.099 19.087 23.284 1.00 38.54 O HETATM 1212 O HOH 68 19.344 7.217 -0.663 1.00 42.11 O HETATM 1213 O HOH 69 14.710 7.522 28.459 1.00 44.11 O HETATM 1214 O HOH 70 15.031 -7.313 10.817 1.00 48.57 O HETATM 1215 O HOH 71 17.763 -3.132 4.834 1.00 42.57 O HETATM 1216 O HOH 72 15.201 -7.912 8.164 1.00 51.15 O HETATM 1217 O HOH 73 -1.701 -4.772 17.595 1.00 51.16 O HETATM 1218 O HOH 74 8.990 16.940 -0.830 1.00 41.38 O HETATM 1219 O HOH 75 0.583 13.278 -9.074 1.00 37.34 O HETATM 1220 O HOH 76 -3.871 6.900 16.716 1.00 42.21 O HETATM 1221 O HOH 77 6.478 29.858 7.737 1.00 46.75 O HETATM 1222 O HOH 78 3.188 -3.905 25.383 1.00 36.46 O HETATM 1223 O HOH 79 -8.610 8.875 3.388 1.00 45.38 O HETATM 1224 O HOH 80 19.919 2.887 14.547 1.00 35.15 O HETATM 1225 O HOH 81 -5.823 4.338 11.730 1.00 46.48 O HETATM 1226 O HOH 82 0.076 10.488 24.183 1.00 46.91 O HETATM 1227 O HOH 83 2.643 1.303 28.935 1.00 41.02 O HETATM 1228 O HOH 84 -1.558 18.781 23.341 1.00 43.54 O HETATM 1229 O HOH 85 -3.985 -2.920 -3.546 1.00 36.32 O HETATM 1230 O HOH 86 11.388 27.076 2.463 1.00 57.96 O HETATM 1231 O HOH 87 9.319 28.127 10.911 1.00 44.31 O HETATM 1232 O HOH 88 -5.141 7.293 14.789 1.00 40.41 O HETATM 1233 O HOH 89 14.252 11.631 -5.374 1.00 44.26 O HETATM 1234 O HOH 90 0.097 4.662 17.966 1.00 41.57 O HETATM 1235 O HOH 91 1.084 3.093 20.014 1.00 46.94 O HETATM 1236 O HOH 92 3.993 4.505 22.267 1.00 26.18 O HETATM 1237 O HOH 93 1.669 11.047 -9.349 1.00 44.22 O HETATM 1238 O HOH 94 -0.334 6.952 -7.138 1.00 45.01 O HETATM 1239 O HOH 95 -7.301 10.213 1.743 1.00 34.34 O HETATM 1240 O HOH 96 -6.868 11.269 3.490 1.00 39.48 O HETATM 1241 O HOH 97 -2.999 -4.591 15.357 1.00 24.52 O HETATM 1242 O HOH 98 19.041 7.770 24.415 1.00 35.85 O HETATM 1243 O HOH 99 3.480 20.127 1.512 1.00 44.35 O HETATM 1244 O HOH 100 11.827 21.715 -1.683 1.00 14.02 O HETATM 1245 O HOH 101 10.533 20.138 -0.565 1.00 27.45 O HETATM 1246 C10 UNN A 102 17.121 13.321 19.417 1.00 0.15 C HETATM 1247 C09 UNN A 102 17.867 12.137 19.501 1.00 -0.04 C HETATM 1248 C08 UNN A 102 17.184 11.390 20.529 1.00 -0.05 C HETATM 1249 C07 UNN A 102 16.105 12.199 20.928 1.00 0.13 C HETATM 1250 C06 UNN A 102 15.060 11.918 21.981 1.00 0.01 C HETATM 1251 C15 UNN A 102 14.935 10.642 22.510 1.00 -0.06 C HETATM 1252 C16 UNN A 102 13.965 10.388 23.474 1.00 -0.05 C HETATM 1253 C03 UNN A 102 13.114 11.433 23.925 1.00 0.02 C HETATM 1254 C02 UNN A 102 12.126 11.186 24.912 1.00 0.10 C HETATM 1255 S01 UNN A 102 12.028 9.631 25.499 1.00 -0.29 S HETATM 1256 N19 UNN A 102 11.311 12.188 25.342 1.00 -0.21 N HETATM 1257 C20 UNN A 102 10.280 12.023 26.374 1.00 0.10 C HETATM 1258 C21 UNN A 102 8.953 12.562 25.900 1.00 -0.01 C HETATM 1259 C22 UNN A 102 8.271 11.871 24.927 1.00 -0.06 C HETATM 1260 C23 UNN A 102 7.055 12.357 24.490 1.00 -0.06 C HETATM 1261 C26 UNN A 102 6.483 13.525 25.013 1.00 0.01 C HETATM 1262 C25 UNN A 102 7.184 14.217 25.996 1.00 -0.06 C HETATM 1263 C24 UNN A 102 8.416 13.731 26.439 1.00 -0.06 C HETATM 1264 H UNN A 102 8.960 14.267 27.209 1.00 0.06 H HETATM 1265 H UNN A 102 6.776 15.129 26.416 1.00 0.06 H HETATM 1266 C27 UNN A 102 5.146 14.061 24.527 1.00 0.11 C HETATM 1267 C28 UNN A 102 4.669 15.403 24.663 1.00 -0.03 C HETATM 1268 C29 UNN A 102 3.378 15.417 24.051 1.00 0.07 C HETATM 1269 C30 UNN A 102 2.438 16.580 23.917 1.00 0.07 C HETATM 1270 O31 UNN A 102 1.318 16.395 23.379 1.00 -0.56 O HETATM 1271 O32 UNN A 102 2.754 17.730 24.332 1.00 -0.56 O HETATM 1272 N33 UNN A 102 3.145 14.193 23.598 1.00 -0.19 N HETATM 1273 N34 UNN A 102 4.171 13.407 23.886 1.00 -0.15 N HETATM 1274 C35 UNN A 102 4.230 12.008 23.534 1.00 0.11 C HETATM 1275 C36 UNN A 102 3.699 11.046 24.373 1.00 -0.02 C HETATM 1276 C37 UNN A 102 3.785 9.708 24.021 1.00 -0.05 C HETATM 1277 C38 UNN A 102 4.407 9.340 22.838 1.00 0.05 C HETATM 1278 CL3 UNN A 102 4.465 7.656 22.473 1.00 -0.08 CL HETATM 1279 C40 UNN A 102 4.959 10.314 22.005 1.00 0.05 C HETATM 1280 CL4 UNN A 102 5.763 9.980 20.510 1.00 -0.07 CL HETATM 1281 C42 UNN A 102 4.853 11.642 22.357 1.00 -0.01 C HETATM 1282 H UNN A 102 5.262 12.405 21.705 1.00 0.06 H HETATM 1283 H UNN A 102 3.366 8.949 24.671 1.00 0.06 H HETATM 1284 H UNN A 102 3.218 11.336 25.300 1.00 0.06 H HETATM 1285 H UNN A 102 5.183 16.239 25.135 1.00 0.04 H HETATM 1286 H UNN A 102 6.524 11.816 23.715 1.00 0.06 H HETATM 1287 H UNN A 102 8.681 10.959 24.509 1.00 0.06 H HETATM 1288 H UNN A 102 10.172 10.954 26.607 1.00 0.08 H HETATM 1289 H UNN A 102 10.587 12.567 27.280 1.00 0.08 H HETATM 1290 C18 UNN A 102 11.452 13.425 24.827 1.00 0.06 C HETATM 1291 C17 UNN A 102 12.399 13.741 23.851 1.00 -0.04 C HETATM 1292 C04 UNN A 102 13.252 12.704 23.392 1.00 -0.03 C HETATM 1293 C05 UNN A 102 14.232 12.953 22.410 1.00 -0.05 C HETATM 1294 H UNN A 102 14.341 13.946 21.990 1.00 0.05 H HETATM 1295 H UNN A 102 12.480 14.752 23.454 1.00 0.04 H HETATM 1296 H UNN A 102 10.796 14.216 25.189 1.00 0.12 H HETATM 1297 H UNN A 102 13.858 9.390 23.883 1.00 0.06 H HETATM 1298 H UNN A 102 15.590 9.847 22.174 1.00 0.06 H HETATM 1299 O14 UNN A 102 16.111 13.304 20.242 1.00 -0.25 O HETATM 1300 H UNN A 102 17.448 10.407 20.915 1.00 0.04 H HETATM 1301 H UNN A 102 18.748 11.851 18.929 1.00 0.04 H HETATM 1302 C11 UNN A 102 17.331 14.485 18.527 1.00 0.09 C HETATM 1303 O12 UNN A 102 18.352 14.581 17.801 1.00 -0.56 O HETATM 1304 O13 UNN A 102 16.427 15.352 18.558 1.00 -0.56 O CONECT 1 2 5 6 7 CONECT 5 1 CONECT 6 1 CONECT 7 1 CONECT 1246 1247 1299 1302 CONECT 1247 1246 1248 1301 CONECT 1248 1247 1249 1300 CONECT 1249 1248 1250 1299 CONECT 1250 1249 1251 1293 CONECT 1251 1250 1252 1298 CONECT 1252 1251 1253 1297 CONECT 1253 1252 1254 1292 CONECT 1254 1253 1255 1256 CONECT 1255 1254 CONECT 1256 1254 1257 1290 CONECT 1257 1256 1258 1288 1289 CONECT 1258 1257 1259 1263 CONECT 1259 1258 1260 1287 CONECT 1260 1259 1261 1286 CONECT 1261 1260 1262 1266 CONECT 1262 1261 1263 1265 CONECT 1263 1258 1262 1264 CONECT 1264 1263 CONECT 1265 1262 CONECT 1266 1261 1267 1273 CONECT 1267 1266 1268 1285 CONECT 1268 1267 1269 1272 CONECT 1269 1268 1270 1271 CONECT 1270 1269 CONECT 1271 1269 CONECT 1272 1268 1273 CONECT 1273 1266 1272 1274 CONECT 1274 1273 1275 1281 CONECT 1275 1274 1276 1284 CONECT 1276 1275 1277 1283 CONECT 1277 1276 1278 1279 CONECT 1278 1277 CONECT 1279 1277 1280 1281 CONECT 1280 1279 CONECT 1281 1274 1279 1282 CONECT 1282 1281 CONECT 1283 1276 CONECT 1284 1275 CONECT 1285 1267 CONECT 1286 1260 CONECT 1287 1259 CONECT 1288 1257 CONECT 1289 1257 CONECT 1290 1256 1291 1296 CONECT 1291 1290 1292 1295 CONECT 1292 1253 1291 1293 CONECT 1293 1250 1292 1294 CONECT 1294 1293 CONECT 1295 1291 CONECT 1296 1290 CONECT 1297 1252 CONECT 1298 1251 CONECT 1299 1246 1249 CONECT 1300 1248 CONECT 1301 1247 CONECT 1302 1246 1303 1304 CONECT 1303 1302 CONECT 1304 1302 MASTER 0 0 0 0 0 0 0 0 1303 1 63 10 END
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Related entries of code: 4r4i
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
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PDBbind
123aa, >4IJH_1|Chain... *
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123aa, >4IJL_1|Chain... at 100%
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4luv
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PDBbind
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PDBbind
123aa, >4LUZ_1|Chain... at 100%
4lw1
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PDBbind
123aa, >4LW1_1|Chain... at 100%
4lwc
RCSB PDB
PDBbind
123aa, >4LWC_1|Chain... at 100%
4o0a
RCSB PDB
PDBbind
123aa, >4O0A_1|Chain... at 100%
4r4c
RCSB PDB
PDBbind
123aa, >4R4C_1|Chain... at 100%
4r4o
RCSB PDB
PDBbind
123aa, >4R4O_1|Chain... at 100%
4r4q
RCSB PDB
PDBbind
123aa, >4R4Q_1|Chain... at 100%
4r4t
RCSB PDB
PDBbind
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5e7n
RCSB PDB
PDBbind
123aa, >5E7N_1|Chain... at 100%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
4r4i
Complex Type
Protein-Ligand
PDBbind Subset
refined set
Protein Name
Replication protein A 70 kDa DNA-binding subunit RPA70N
Ligand Name
3HV
EC.Number
E.C.-.-.-.-
Resolution
1.4(Å)
Affinity (Kd/Ki/IC50)
Kd=0.54uM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2015) ACS Med.Chem.Lett.Vol.6: pp.140-145
Ligand Properties
Formula
C
3
1
H
1
9
Cl
2
N
3
O
5
S
Molecular Weight
616.471
Exact Mass
615.042
No. of atoms
61
No. of bonds
66
Polar Surface Area
142.58
LOGP Value
8.52 (
Computed with XLOGP3
)
8.24 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 5
No. of Nitrogen and Oxygen Atoms: 8
No. of Rings: 6
Canonical SMILES
OC(=O)c1cc(n(n1)c1ccc(c(c1)Cl)Cl)c1ccc(cc1)Cn1ccc2c(c1=S)ccc(c2)c1ccc(o1)C(=O)O
InChI String
InChI=1S/C31H19Cl2N3O5S/c32-23-8-6-21(14-24(23)33)36-26(15-25(34-36)30(37)38)18-3-1-17(2-4-18)16-35-12-11-19-13-20(5-7-22(19)29(35)42)27-9-10-28(41-27)31(39)40/h1-15H,16H2,(H,37,38)(H,39,40)
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
P27694
Entrez Gene ID
NCBI Entrez Gene ID:
6117
ASD
Information of known allosteric effects of PDB entries
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times since Nov 2007.
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