Browse entries in the PDBbind-CN Database
HEADER 4RGD_COMPLEX COMPND 4RGD_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 70 MET ALA LYS GLU PHE GLY ILE PRO ALA ALA VAL ALA LYS SEQRES 2 A 70 THR VAL LEU ASN VAL VAL GLU ALA GLY GLY TRP VAL THR SEQRES 3 A 70 THR ILE VAL SER ILE LEU THR ALA VAL GLY SER GLY GLY SEQRES 4 A 70 LYS SER LEU LEU ALA ALA ALA GLY ARG GLU SER ILE LYS SEQRES 5 A 70 ALA TYR LEU LYS LYS GLU ILE LYS LYS LYS GLY LYS ARG SEQRES 6 A 70 ALA VAL ILE ALA TRP SEQRES 1 B 70 MET ALA LYS GLU PHE GLY ILE PRO ALA ALA VAL ALA LYS SEQRES 2 B 70 THR VAL LEU ASN VAL VAL GLU ALA GLY GLY TRP VAL THR SEQRES 3 B 70 THR ILE VAL SER ILE LEU THR ALA VAL GLY SER GLY GLY SEQRES 4 B 70 LYS SER LEU LEU ALA ALA ALA GLY ARG GLU SER ILE LYS SEQRES 5 B 70 ALA TYR LEU LYS LYS GLU ILE LYS LYS LYS GLY LYS ARG SEQRES 6 B 70 ALA VAL ILE ALA TRP HET CIT A 446 18 ATOM 1 N MET A 1 57.631 0.536 92.694 1.00 4.60 N ATOM 2 CA MET A 1 57.379 0.921 91.287 1.00 5.13 C ATOM 3 C MET A 1 58.276 0.087 90.387 1.00 4.33 C ATOM 4 O MET A 1 57.839 -0.379 89.316 1.00 4.82 O ATOM 5 CB MET A 1 57.600 2.418 91.111 1.00 4.26 C ATOM 6 CG MET A 1 56.511 3.267 91.768 1.00 4.72 C ATOM 7 SD MET A 1 56.854 4.994 91.866 1.00 5.91 S ATOM 8 CE MET A 1 56.606 5.500 90.139 1.00 6.69 C ATOM 9 H MET A 1 57.952 1.247 93.381 1.00 0.00 H ATOM 10 N ALA A 2 59.562 -0.046 90.769 1.00 5.37 N ATOM 11 CA ALA A 2 60.505 -0.802 89.944 1.00 5.70 C ATOM 12 C ALA A 2 60.182 -2.272 89.894 1.00 6.82 C ATOM 13 O ALA A 2 60.093 -2.894 88.805 1.00 7.76 O ATOM 14 CB ALA A 2 61.924 -0.566 90.384 1.00 7.11 C ATOM 15 H ALA A 2 59.886 0.391 91.655 1.00 0.00 H ATOM 16 N LYS A 3 59.935 -2.893 91.039 1.00 5.61 N ATOM 17 CA LYS A 3 59.798 -4.314 91.085 1.00 6.47 C ATOM 18 C LYS A 3 58.414 -4.780 90.621 1.00 7.39 C ATOM 19 O LYS A 3 58.321 -5.754 89.875 1.00 9.97 O ATOM 20 CB LYS A 3 60.020 -4.797 92.506 1.00 9.82 C ATOM 21 CG LYS A 3 60.202 -6.261 92.632 1.00 16.38 C ATOM 22 CD LYS A 3 60.724 -6.584 94.070 1.00 18.61 C ATOM 23 CE LYS A 3 62.102 -5.984 94.401 1.00 24.34 C ATOM 24 NZ LYS A 3 62.797 -6.841 95.495 1.00 29.86 N ATOM 25 HZ1 LYS A 3 62.209 -6.849 96.353 1.00 0.00 H ATOM 26 HZ2 LYS A 3 62.918 -7.813 95.147 1.00 0.00 H ATOM 27 HZ3 LYS A 3 63.727 -6.432 95.715 1.00 0.00 H ATOM 28 H LYS A 3 59.840 -2.339 91.914 1.00 0.00 H ATOM 29 N GLU A 4 57.351 -4.106 91.016 1.00 6.95 N ATOM 30 CA GLU A 4 56.011 -4.496 90.708 1.00 7.36 C ATOM 31 C GLU A 4 55.538 -4.029 89.370 1.00 6.83 C ATOM 32 O GLU A 4 54.689 -4.658 88.744 1.00 8.02 O ATOM 33 CB GLU A 4 55.017 -4.121 91.819 1.00 8.18 C ATOM 34 CG GLU A 4 53.702 -4.787 91.677 1.00 11.27 C ATOM 35 CD GLU A 4 52.860 -4.690 92.930 1.00 11.84 C ATOM 36 OE1 GLU A 4 53.363 -5.055 94.004 1.00 15.30 O ATOM 37 OE2 GLU A 4 51.698 -4.232 92.793 1.00 16.20 O ATOM 38 H GLU A 4 57.496 -3.245 91.581 1.00 0.00 H ATOM 39 N PHE A 5 56.033 -2.889 88.871 1.00 5.12 N ATOM 40 CA PHE A 5 55.527 -2.287 87.644 1.00 4.55 C ATOM 41 C PHE A 5 56.618 -2.092 86.623 1.00 4.34 C ATOM 42 O PHE A 5 56.326 -1.618 85.514 1.00 5.49 O ATOM 43 CB PHE A 5 54.804 -0.978 87.934 1.00 4.56 C ATOM 44 CG PHE A 5 53.550 -1.204 88.712 1.00 4.76 C ATOM 45 CD1 PHE A 5 52.375 -1.600 88.121 1.00 5.22 C ATOM 46 CD2 PHE A 5 53.538 -1.041 90.088 1.00 6.54 C ATOM 47 CE1 PHE A 5 51.236 -1.868 88.856 1.00 7.13 C ATOM 48 CE2 PHE A 5 52.391 -1.304 90.824 1.00 6.90 C ATOM 49 CZ PHE A 5 51.230 -1.713 90.197 1.00 7.96 C ATOM 50 H PHE A 5 56.808 -2.415 89.378 1.00 0.00 H ATOM 51 N GLY A 6 57.868 -2.476 86.870 1.00 4.73 N ATOM 52 CA GLY A 6 58.927 -2.273 85.914 1.00 5.21 C ATOM 53 C GLY A 6 59.166 -0.824 85.568 1.00 5.26 C ATOM 54 O GLY A 6 59.654 -0.493 84.493 1.00 6.80 O ATOM 55 H GLY A 6 58.086 -2.935 87.777 1.00 0.00 H ATOM 56 N ILE A 7 58.847 0.112 86.469 1.00 5.05 N ATOM 57 CA ILE A 7 59.191 1.477 86.218 1.00 4.78 C ATOM 58 C ILE A 7 60.643 1.673 86.559 1.00 4.76 C ATOM 59 O ILE A 7 61.026 1.452 87.736 1.00 5.99 O ATOM 60 CB ILE A 7 58.354 2.440 87.120 1.00 5.31 C ATOM 61 CG1 ILE A 7 56.882 2.188 87.152 1.00 7.73 C ATOM 62 CG2 ILE A 7 58.644 3.916 86.685 1.00 5.10 C ATOM 63 CD1 ILE A 7 56.303 2.064 85.861 1.00 7.13 C ATOM 64 H ILE A 7 58.353 -0.151 87.345 1.00 0.00 H ATOM 65 N PRO A 8 61.539 2.060 85.630 1.00 4.34 N ATOM 66 CA PRO A 8 62.922 2.136 85.999 1.00 4.96 C ATOM 67 C PRO A 8 63.054 3.134 87.129 1.00 4.33 C ATOM 68 O PRO A 8 62.423 4.181 87.157 1.00 4.57 O ATOM 69 CB PRO A 8 63.556 2.652 84.756 1.00 8.05 C ATOM 70 CG PRO A 8 62.594 2.535 83.669 1.00 9.77 C ATOM 71 CD PRO A 8 61.288 2.353 84.227 1.00 5.40 C ATOM 72 N ALA A 9 63.982 2.879 88.053 1.00 5.20 N ATOM 73 CA ALA A 9 64.160 3.709 89.198 1.00 5.76 C ATOM 74 C ALA A 9 64.360 5.176 88.883 1.00 5.97 C ATOM 75 O ALA A 9 63.837 6.044 89.583 1.00 6.19 O ATOM 76 CB ALA A 9 65.270 3.216 90.103 1.00 7.50 C ATOM 77 H ALA A 9 64.595 2.048 87.934 1.00 0.00 H ATOM 78 N ALA A 10 65.150 5.517 87.847 1.00 5.18 N ATOM 79 CA ALA A 10 65.335 6.918 87.496 1.00 5.06 C ATOM 80 C ALA A 10 64.014 7.594 87.131 1.00 5.06 C ATOM 81 O ALA A 10 63.802 8.758 87.427 1.00 5.41 O ATOM 82 CB ALA A 10 66.364 7.029 86.357 1.00 6.11 C ATOM 83 H ALA A 10 65.630 4.777 87.296 1.00 0.00 H ATOM 84 N VAL A 11 63.191 6.868 86.381 1.00 4.64 N ATOM 85 CA VAL A 11 61.877 7.379 86.014 1.00 4.66 C ATOM 86 C VAL A 11 60.961 7.494 87.241 1.00 4.12 C ATOM 87 O VAL A 11 60.272 8.482 87.416 1.00 5.18 O ATOM 88 CB VAL A 11 61.245 6.583 84.884 1.00 4.92 C ATOM 89 CG1 VAL A 11 59.839 7.070 84.578 1.00 4.97 C ATOM 90 CG2 VAL A 11 62.139 6.556 83.639 1.00 5.00 C ATOM 91 H VAL A 11 63.488 5.927 86.053 1.00 0.00 H ATOM 92 N ALA A 12 60.993 6.472 88.086 1.00 4.56 N ATOM 93 CA ALA A 12 60.188 6.498 89.307 1.00 4.84 C ATOM 94 C ALA A 12 60.516 7.664 90.165 1.00 5.10 C ATOM 95 O ALA A 12 59.626 8.347 90.720 1.00 5.85 O ATOM 96 CB ALA A 12 60.320 5.176 90.039 1.00 5.55 C ATOM 97 H ALA A 12 61.593 5.648 87.879 1.00 0.00 H ATOM 98 N LYS A 13 61.828 7.929 90.333 1.00 6.10 N ATOM 99 CA LYS A 13 62.260 9.117 91.102 1.00 6.61 C ATOM 100 C LYS A 13 61.698 10.401 90.489 1.00 6.94 C ATOM 101 O LYS A 13 61.218 11.292 91.241 1.00 7.12 O ATOM 102 CB LYS A 13 63.788 9.159 91.114 1.00 8.71 C ATOM 103 CG LYS A 13 64.544 8.167 91.907 1.00 16.34 C ATOM 104 CD LYS A 13 66.070 7.983 91.645 1.00 24.82 C ATOM 105 CE LYS A 13 66.918 9.262 91.718 1.00 27.89 C ATOM 106 NZ LYS A 13 68.417 9.132 91.283 1.00 22.47 N ATOM 107 HZ1 LYS A 13 68.895 8.438 91.893 1.00 0.00 H ATOM 108 HZ2 LYS A 13 68.463 8.816 90.293 1.00 0.00 H ATOM 109 HZ3 LYS A 13 68.885 10.056 91.375 1.00 0.00 H ATOM 110 H LYS A 13 62.540 7.294 89.919 1.00 0.00 H ATOM 111 N THR A 14 61.790 10.546 89.171 1.00 5.92 N ATOM 112 CA THR A 14 61.262 11.707 88.518 1.00 5.85 C ATOM 113 C THR A 14 59.774 11.868 88.801 1.00 5.60 C ATOM 114 O THR A 14 59.275 12.957 89.106 1.00 6.66 O ATOM 115 CB THR A 14 61.534 11.619 87.018 1.00 6.39 C ATOM 116 OG1 THR A 14 62.956 11.619 86.785 1.00 8.46 O ATOM 117 CG2 THR A 14 60.946 12.757 86.270 1.00 8.84 C ATOM 118 HG1 THR A 14 63.364 10.840 87.241 1.00 0.00 H ATOM 119 H THR A 14 62.252 9.806 88.605 1.00 0.00 H ATOM 120 N VAL A 15 59.035 10.783 88.689 1.00 4.84 N ATOM 121 CA VAL A 15 57.575 10.799 88.952 1.00 3.95 C ATOM 122 C VAL A 15 57.305 11.215 90.383 1.00 5.15 C ATOM 123 O VAL A 15 56.435 12.061 90.615 1.00 5.48 O ATOM 124 CB VAL A 15 56.978 9.432 88.626 1.00 4.56 C ATOM 125 CG1 VAL A 15 55.527 9.320 89.150 1.00 5.19 C ATOM 126 CG2 VAL A 15 56.996 9.182 87.133 1.00 6.57 C ATOM 127 H VAL A 15 59.488 9.890 88.408 1.00 0.00 H ATOM 128 N LEU A 16 57.966 10.630 91.354 1.00 5.07 N ATOM 129 CA LEU A 16 57.714 11.001 92.747 1.00 6.22 C ATOM 130 C LEU A 16 58.089 12.447 93.058 1.00 5.77 C ATOM 131 O LEU A 16 57.498 13.055 93.903 1.00 7.08 O ATOM 132 CB LEU A 16 58.347 10.027 93.711 1.00 6.43 C ATOM 133 CG LEU A 16 57.866 8.596 93.656 1.00 6.53 C ATOM 134 CD1 LEU A 16 58.389 7.805 94.850 1.00 9.03 C ATOM 135 CD2 LEU A 16 56.360 8.454 93.607 1.00 6.70 C ATOM 136 H LEU A 16 58.672 9.899 91.133 1.00 0.00 H ATOM 137 N ASN A 17 59.123 12.942 92.351 1.00 6.30 N ATOM 138 CA ASN A 17 59.442 14.360 92.516 1.00 7.13 C ATOM 139 C ASN A 17 58.334 15.217 91.966 1.00 7.71 C ATOM 140 O ASN A 17 58.037 16.272 92.586 1.00 9.61 O ATOM 141 CB ASN A 17 60.794 14.653 91.875 1.00 8.78 C ATOM 142 CG ASN A 17 61.967 14.095 92.720 1.00 11.06 C ATOM 143 OD1 ASN A 17 61.839 13.763 93.896 1.00 14.64 O ATOM 144 ND2 ASN A 17 63.089 14.072 92.160 1.00 15.53 N ATOM 145 HD22 ASN A 17 63.179 14.356 91.164 1.00 0.00 H ATOM 146 HD21 ASN A 17 63.930 13.768 92.692 1.00 0.00 H ATOM 147 H ASN A 17 59.675 12.337 91.710 1.00 0.00 H ATOM 148 N VAL A 18 57.689 14.874 90.855 1.00 7.73 N ATOM 149 CA VAL A 18 56.537 15.613 90.421 1.00 7.66 C ATOM 150 C VAL A 18 55.416 15.572 91.450 1.00 7.32 C ATOM 151 O VAL A 18 54.795 16.583 91.761 1.00 8.73 O ATOM 152 CB VAL A 18 56.020 15.115 89.006 1.00 8.34 C ATOM 153 CG1 VAL A 18 54.746 15.763 88.592 1.00 8.99 C ATOM 154 CG2 VAL A 18 57.096 15.278 87.971 1.00 10.01 C ATOM 155 H VAL A 18 58.022 14.063 90.295 1.00 0.00 H ATOM 156 N VAL A 19 55.183 14.382 92.009 1.00 7.39 N ATOM 157 CA VAL A 19 54.166 14.240 93.029 1.00 7.87 C ATOM 158 C VAL A 19 54.427 15.179 94.231 1.00 8.66 C ATOM 159 O VAL A 19 53.559 15.915 94.684 1.00 11.60 O ATOM 160 CB VAL A 19 54.117 12.747 93.496 1.00 7.74 C ATOM 161 CG1 VAL A 19 53.253 12.614 94.745 1.00 10.18 C ATOM 162 CG2 VAL A 19 53.593 11.861 92.373 1.00 8.18 C ATOM 163 H VAL A 19 55.735 13.553 91.710 1.00 0.00 H ATOM 164 N GLU A 20 55.652 15.125 94.703 1.00 9.97 N ATOM 165 CA GLU A 20 56.037 15.918 95.843 1.00 11.50 C ATOM 166 C GLU A 20 55.964 17.432 95.562 1.00 12.93 C ATOM 167 O GLU A 20 55.681 18.197 96.504 1.00 15.54 O ATOM 168 CB GLU A 20 57.390 15.487 96.381 1.00 13.22 C ATOM 169 CG GLU A 20 57.349 14.083 97.104 1.00 20.36 C ATOM 170 CD GLU A 20 56.566 14.072 98.412 1.00 31.90 C ATOM 171 OE1 GLU A 20 56.684 15.090 99.186 1.00 39.65 O ATOM 172 OE2 GLU A 20 55.736 13.147 98.672 1.00 52.28 O ATOM 173 H GLU A 20 56.351 14.503 94.249 1.00 0.00 H ATOM 174 N ALA A 21 56.277 17.847 94.329 1.00 11.92 N ATOM 175 CA ALA A 21 56.218 19.210 93.926 1.00 12.65 C ATOM 176 C ALA A 21 54.754 19.670 93.698 1.00 12.53 C ATOM 177 O ALA A 21 54.527 20.843 93.541 1.00 19.37 O ATOM 178 CB ALA A 21 57.058 19.450 92.711 1.00 14.35 C ATOM 179 H ALA A 21 56.578 17.138 93.631 1.00 0.00 H ATOM 180 N GLY A 22 53.806 18.753 93.726 1.00 10.62 N ATOM 181 CA GLY A 22 52.426 19.075 93.435 1.00 9.84 C ATOM 182 C GLY A 22 52.255 19.429 91.948 1.00 10.07 C ATOM 183 O GLY A 22 51.317 20.178 91.604 1.00 13.41 O ATOM 184 H GLY A 22 54.058 17.772 93.964 1.00 0.00 H ATOM 185 N GLY A 23 53.047 18.801 91.081 1.00 9.72 N ATOM 186 CA GLY A 23 52.893 18.910 89.675 1.00 8.93 C ATOM 187 C GLY A 23 51.638 18.178 89.148 1.00 7.19 C ATOM 188 O GLY A 23 50.837 17.644 89.904 1.00 8.72 O ATOM 189 H GLY A 23 53.813 18.203 91.452 1.00 0.00 H ATOM 190 N TRP A 24 51.467 18.145 87.811 1.00 6.43 N ATOM 191 CA TRP A 24 50.180 17.815 87.230 1.00 6.25 C ATOM 192 C TRP A 24 49.981 16.298 87.068 1.00 5.27 C ATOM 193 O TRP A 24 50.863 15.588 86.599 1.00 6.12 O ATOM 194 CB TRP A 24 50.069 18.459 85.877 1.00 6.15 C ATOM 195 CG TRP A 24 50.016 19.965 85.935 1.00 6.19 C ATOM 196 CD1 TRP A 24 49.779 20.767 87.027 1.00 8.46 C ATOM 197 CD2 TRP A 24 50.107 20.857 84.821 1.00 5.50 C ATOM 198 NE1 TRP A 24 49.759 22.082 86.647 1.00 8.37 N ATOM 199 CE2 TRP A 24 49.923 22.160 85.295 1.00 6.11 C ATOM 200 CE3 TRP A 24 50.356 20.672 83.469 1.00 5.33 C ATOM 201 CZ2 TRP A 24 49.914 23.280 84.463 1.00 6.37 C ATOM 202 CZ3 TRP A 24 50.377 21.755 82.668 1.00 5.32 C ATOM 203 CH2 TRP A 24 50.126 23.055 83.138 1.00 5.08 C ATOM 204 HE1 TRP A 24 49.638 22.893 87.287 1.00 0.00 H ATOM 205 H TRP A 24 52.271 18.360 87.187 1.00 0.00 H ATOM 206 N VAL A 25 48.763 15.879 87.355 1.00 5.81 N ATOM 207 CA VAL A 25 48.387 14.510 86.991 1.00 6.94 C ATOM 208 C VAL A 25 48.650 14.172 85.524 1.00 6.06 C ATOM 209 O VAL A 25 49.076 13.047 85.222 1.00 7.16 O ATOM 210 CB VAL A 25 46.978 13.989 87.402 1.00 9.05 C ATOM 211 CG1 VAL A 25 46.729 14.209 88.896 1.00 6.83 C ATOM 212 CG2 VAL A 25 45.814 14.415 86.601 1.00 14.34 C ATOM 213 H VAL A 25 48.084 16.507 87.830 1.00 0.00 H ATOM 214 N THR A 26 48.392 15.106 84.633 1.00 6.12 N ATOM 215 CA THR A 26 48.619 14.786 83.223 1.00 6.47 C ATOM 216 C THR A 26 50.081 14.518 82.919 1.00 5.94 C ATOM 217 O THR A 26 50.384 13.712 82.036 1.00 6.16 O ATOM 218 CB THR A 26 48.081 15.888 82.304 1.00 7.12 C ATOM 219 OG1 THR A 26 48.682 17.150 82.687 1.00 7.41 O ATOM 220 CG2 THR A 26 46.576 16.011 82.368 1.00 8.57 C ATOM 221 HG1 THR A 26 49.666 17.087 82.596 1.00 0.00 H ATOM 222 H THR A 26 48.038 16.041 84.922 1.00 0.00 H ATOM 223 N THR A 27 51.004 15.169 83.667 1.00 5.13 N ATOM 224 CA THR A 27 52.409 14.943 83.465 1.00 5.41 C ATOM 225 C THR A 27 52.809 13.567 84.033 1.00 5.60 C ATOM 226 O THR A 27 53.604 12.828 83.428 1.00 5.72 O ATOM 227 CB THR A 27 53.231 16.022 84.181 1.00 6.71 C ATOM 228 OG1 THR A 27 52.765 17.312 83.738 1.00 6.63 O ATOM 229 CG2 THR A 27 54.703 15.925 83.905 1.00 7.60 C ATOM 230 HG1 THR A 27 52.885 17.386 82.758 1.00 0.00 H ATOM 231 H THR A 27 50.692 15.841 84.397 1.00 0.00 H ATOM 232 N ILE A 28 52.282 13.227 85.193 1.00 5.63 N ATOM 233 CA ILE A 28 52.530 11.886 85.753 1.00 4.79 C ATOM 234 C ILE A 28 52.030 10.841 84.769 1.00 4.40 C ATOM 235 O ILE A 28 52.700 9.838 84.492 1.00 5.35 O ATOM 236 CB ILE A 28 51.894 11.746 87.121 1.00 5.78 C ATOM 237 CG1 ILE A 28 52.559 12.724 88.112 1.00 6.74 C ATOM 238 CG2 ILE A 28 52.015 10.326 87.583 1.00 6.32 C ATOM 239 CD1 ILE A 28 51.689 13.018 89.325 1.00 8.56 C ATOM 240 H ILE A 28 51.691 13.906 85.714 1.00 0.00 H ATOM 241 N VAL A 29 50.822 11.046 84.209 1.00 4.79 N ATOM 242 CA VAL A 29 50.299 10.113 83.241 1.00 4.95 C ATOM 243 C VAL A 29 51.228 10.011 82.050 1.00 5.06 C ATOM 244 O VAL A 29 51.476 8.881 81.574 1.00 5.17 O ATOM 245 CB VAL A 29 48.856 10.513 82.798 1.00 5.16 C ATOM 246 CG1 VAL A 29 48.394 9.714 81.601 1.00 5.73 C ATOM 247 CG2 VAL A 29 47.895 10.337 83.959 1.00 6.55 C ATOM 248 H VAL A 29 50.263 11.882 84.476 1.00 0.00 H ATOM 249 N SER A 30 51.631 11.119 81.472 1.00 5.29 N ATOM 250 CA SER A 30 52.417 10.994 80.232 1.00 5.60 C ATOM 251 C SER A 30 53.815 10.335 80.517 1.00 4.17 C ATOM 252 O SER A 30 54.291 9.584 79.695 1.00 4.88 O ATOM 253 CB SER A 30 52.604 12.338 79.574 1.00 5.70 C ATOM 254 OG SER A 30 53.325 13.245 80.392 1.00 6.08 O ATOM 255 HG SER A 30 53.422 14.109 79.919 1.00 0.00 H ATOM 256 H SER A 30 51.404 12.051 81.875 1.00 0.00 H ATOM 257 N ILE A 31 54.431 10.606 81.680 1.00 4.04 N ATOM 258 CA ILE A 31 55.691 9.975 81.954 1.00 4.08 C ATOM 259 C ILE A 31 55.497 8.485 82.123 1.00 5.14 C ATOM 260 O ILE A 31 56.236 7.673 81.546 1.00 5.42 O ATOM 261 CB ILE A 31 56.343 10.531 83.226 1.00 5.08 C ATOM 262 CG1 ILE A 31 56.708 11.992 83.065 1.00 5.92 C ATOM 263 CG2 ILE A 31 57.573 9.706 83.594 1.00 6.19 C ATOM 264 CD1 ILE A 31 56.992 12.718 84.362 1.00 6.67 C ATOM 265 H ILE A 31 54.004 11.259 82.367 1.00 0.00 H ATOM 266 N LEU A 32 54.497 8.056 82.894 1.00 4.51 N ATOM 267 CA LEU A 32 54.254 6.633 83.066 1.00 5.13 C ATOM 268 C LEU A 32 53.875 5.951 81.791 1.00 4.93 C ATOM 269 O LEU A 32 54.293 4.815 81.494 1.00 5.45 O ATOM 270 CB LEU A 32 53.264 6.416 84.180 1.00 4.65 C ATOM 271 CG LEU A 32 53.725 6.736 85.582 1.00 4.90 C ATOM 272 CD1 LEU A 32 52.582 6.591 86.611 1.00 5.65 C ATOM 273 CD2 LEU A 32 54.893 5.855 85.988 1.00 5.70 C ATOM 274 H LEU A 32 53.886 8.745 83.376 1.00 0.00 H ATOM 275 N THR A 33 53.077 6.623 80.966 1.00 5.20 N ATOM 276 CA THR A 33 52.724 6.036 79.658 1.00 5.77 C ATOM 277 C THR A 33 53.919 5.818 78.796 1.00 5.17 C ATOM 278 O THR A 33 54.012 4.827 78.097 1.00 6.15 O ATOM 279 CB THR A 33 51.657 6.964 79.005 1.00 6.17 C ATOM 280 OG1 THR A 33 50.499 7.027 79.829 1.00 7.12 O ATOM 281 CG2 THR A 33 51.281 6.517 77.667 1.00 9.97 C ATOM 282 HG1 THR A 33 50.747 7.388 80.717 1.00 0.00 H ATOM 283 H THR A 33 52.705 7.555 81.240 1.00 0.00 H ATOM 284 N ALA A 34 54.888 6.740 78.868 1.00 4.92 N ATOM 285 CA ALA A 34 56.144 6.624 78.091 1.00 5.14 C ATOM 286 C ALA A 34 56.996 5.404 78.515 1.00 4.71 C ATOM 287 O ALA A 34 57.812 4.915 77.736 1.00 5.96 O ATOM 288 CB ALA A 34 56.942 7.921 78.210 1.00 5.84 C ATOM 289 H ALA A 34 54.754 7.563 79.489 1.00 0.00 H ATOM 290 N VAL A 35 56.871 4.992 79.777 1.00 4.65 N ATOM 291 CA VAL A 35 57.544 3.764 80.172 1.00 4.95 C ATOM 292 C VAL A 35 57.112 2.568 79.351 1.00 5.17 C ATOM 293 O VAL A 35 57.922 1.712 79.031 1.00 5.72 O ATOM 294 CB VAL A 35 57.329 3.498 81.671 1.00 4.95 C ATOM 295 CG1 VAL A 35 57.881 2.151 82.102 1.00 6.17 C ATOM 296 CG2 VAL A 35 57.951 4.609 82.532 1.00 5.83 C ATOM 297 H VAL A 35 56.307 5.535 80.462 1.00 0.00 H ATOM 298 N GLY A 36 55.806 2.515 79.060 1.00 5.74 N ATOM 299 CA GLY A 36 55.188 1.375 78.366 1.00 6.06 C ATOM 300 C GLY A 36 54.204 0.686 79.270 1.00 4.43 C ATOM 301 O GLY A 36 53.569 1.284 80.141 1.00 5.79 O ATOM 302 H GLY A 36 55.202 3.315 79.337 1.00 0.00 H ATOM 303 N SER A 37 54.046 -0.605 79.005 1.00 4.85 N ATOM 304 CA SER A 37 52.964 -1.374 79.648 1.00 4.96 C ATOM 305 C SER A 37 53.017 -1.297 81.134 1.00 4.90 C ATOM 306 O SER A 37 51.964 -1.162 81.779 1.00 5.30 O ATOM 307 CB SER A 37 53.011 -2.829 79.173 1.00 6.85 C ATOM 308 OG SER A 37 54.309 -3.377 79.393 1.00 7.19 O ATOM 309 HG SER A 37 54.326 -4.317 79.082 1.00 0.00 H ATOM 310 H SER A 37 54.690 -1.078 78.339 1.00 0.00 H ATOM 311 N GLY A 38 54.187 -1.352 81.806 1.00 4.52 N ATOM 312 CA GLY A 38 54.210 -1.300 83.240 1.00 4.58 C ATOM 313 C GLY A 38 53.763 0.021 83.805 1.00 4.67 C ATOM 314 O GLY A 38 53.105 0.089 84.850 1.00 4.10 O ATOM 315 H GLY A 38 55.080 -1.433 81.279 1.00 0.00 H ATOM 316 N GLY A 39 54.062 1.125 83.080 1.00 4.19 N ATOM 317 CA GLY A 39 53.566 2.425 83.470 1.00 4.16 C ATOM 318 C GLY A 39 52.051 2.505 83.353 1.00 4.23 C ATOM 319 O GLY A 39 51.349 3.023 84.223 1.00 4.83 O ATOM 320 H GLY A 39 54.656 1.036 82.231 1.00 0.00 H ATOM 321 N LYS A 40 51.517 2.006 82.219 1.00 4.66 N ATOM 322 CA LYS A 40 50.088 1.934 82.057 1.00 5.57 C ATOM 323 C LYS A 40 49.442 1.088 83.127 1.00 4.91 C ATOM 324 O LYS A 40 48.338 1.419 83.618 1.00 5.07 O ATOM 325 CB LYS A 40 49.743 1.399 80.685 1.00 6.91 C ATOM 326 CG LYS A 40 50.282 2.328 79.600 1.00 9.05 C ATOM 327 CD LYS A 40 50.163 1.729 78.214 1.00 14.02 C ATOM 328 CE LYS A 40 48.736 1.536 77.866 1.00 16.10 C ATOM 329 NZ LYS A 40 47.994 2.809 77.532 1.00 17.17 N ATOM 330 HZ1 LYS A 40 48.022 3.450 78.350 1.00 0.00 H ATOM 331 HZ2 LYS A 40 48.445 3.268 76.715 1.00 0.00 H ATOM 332 HZ3 LYS A 40 47.006 2.582 77.301 1.00 0.00 H ATOM 333 H LYS A 40 52.141 1.671 81.457 1.00 0.00 H ATOM 334 N SER A 41 50.081 -0.002 83.576 1.00 4.61 N ATOM 335 CA SER A 41 49.539 -0.814 84.625 1.00 5.03 C ATOM 336 C SER A 41 49.546 -0.098 85.967 1.00 4.73 C ATOM 337 O SER A 41 48.602 -0.294 86.746 1.00 5.17 O ATOM 338 CB SER A 41 50.242 -2.169 84.577 1.00 5.83 C ATOM 339 OG SER A 41 49.856 -2.892 83.436 1.00 8.00 O ATOM 340 HG SER A 41 50.096 -2.379 82.624 1.00 0.00 H ATOM 341 H SER A 41 50.994 -0.265 83.152 1.00 0.00 H ATOM 342 N LEU A 42 50.565 0.715 86.266 1.00 4.51 N ATOM 343 CA LEU A 42 50.523 1.473 87.483 1.00 4.52 C ATOM 344 C LEU A 42 49.365 2.490 87.477 1.00 4.27 C ATOM 345 O LEU A 42 48.646 2.655 88.435 1.00 4.91 O ATOM 346 CB LEU A 42 51.866 2.116 87.720 1.00 5.36 C ATOM 347 CG LEU A 42 51.971 3.065 88.920 1.00 5.49 C ATOM 348 CD1 LEU A 42 51.581 2.370 90.204 1.00 6.92 C ATOM 349 CD2 LEU A 42 53.359 3.631 89.043 1.00 6.81 C ATOM 350 H LEU A 42 51.379 0.797 85.623 1.00 0.00 H ATOM 351 N LEU A 43 49.158 3.102 86.315 1.00 4.02 N ATOM 352 CA LEU A 43 48.044 4.014 86.159 1.00 4.68 C ATOM 353 C LEU A 43 46.721 3.289 86.391 1.00 4.23 C ATOM 354 O LEU A 43 45.790 3.825 87.030 1.00 5.01 O ATOM 355 CB LEU A 43 48.045 4.655 84.782 1.00 4.69 C ATOM 356 CG LEU A 43 49.148 5.695 84.575 1.00 5.06 C ATOM 357 CD1 LEU A 43 49.227 6.104 83.120 1.00 5.32 C ATOM 358 CD2 LEU A 43 48.963 6.907 85.428 1.00 6.88 C ATOM 359 H LEU A 43 49.799 2.925 85.515 1.00 0.00 H ATOM 360 N ALA A 44 46.599 2.057 85.910 1.00 4.97 N ATOM 361 CA ALA A 44 45.386 1.244 86.120 1.00 4.85 C ATOM 362 C ALA A 44 45.251 0.855 87.587 1.00 5.06 C ATOM 363 O ALA A 44 44.091 0.806 88.103 1.00 5.97 O ATOM 364 CB ALA A 44 45.437 0.025 85.244 1.00 6.08 C ATOM 365 H ALA A 44 47.387 1.651 85.366 1.00 0.00 H ATOM 366 N ALA A 45 46.348 0.633 88.291 1.00 5.68 N ATOM 367 CA ALA A 45 46.297 0.224 89.712 1.00 5.88 C ATOM 368 C ALA A 45 45.675 1.329 90.548 1.00 6.63 C ATOM 369 O ALA A 45 45.094 1.028 91.609 1.00 7.69 O ATOM 370 CB ALA A 45 47.706 -0.082 90.177 1.00 6.64 C ATOM 371 H ALA A 45 47.274 0.749 87.832 1.00 0.00 H ATOM 372 N ALA A 46 45.812 2.594 90.160 1.00 5.56 N ATOM 373 CA ALA A 46 45.242 3.692 90.917 1.00 5.27 C ATOM 374 C ALA A 46 43.713 3.718 90.810 1.00 6.37 C ATOM 375 O ALA A 46 43.048 4.437 91.618 1.00 7.29 O ATOM 376 CB ALA A 46 45.786 5.030 90.480 1.00 5.78 C ATOM 377 H ALA A 46 46.342 2.801 89.290 1.00 0.00 H ATOM 378 N GLY A 47 43.127 3.080 89.801 1.00 6.16 N ATOM 379 CA GLY A 47 41.677 3.115 89.660 1.00 6.30 C ATOM 380 C GLY A 47 41.210 4.531 89.378 1.00 5.51 C ATOM 381 O GLY A 47 41.785 5.227 88.531 1.00 6.24 O ATOM 382 H GLY A 47 43.704 2.556 89.112 1.00 0.00 H ATOM 383 N ARG A 48 40.182 4.981 90.094 1.00 5.62 N ATOM 384 CA ARG A 48 39.629 6.305 89.882 1.00 5.55 C ATOM 385 C ARG A 48 40.345 7.347 90.694 1.00 6.08 C ATOM 386 O ARG A 48 40.098 8.540 90.577 1.00 6.77 O ATOM 387 CB ARG A 48 38.145 6.326 90.212 1.00 6.01 C ATOM 388 CG ARG A 48 37.347 5.435 89.240 1.00 6.04 C ATOM 389 CD ARG A 48 35.911 5.301 89.653 1.00 6.16 C ATOM 390 NE ARG A 48 35.732 4.568 90.902 1.00 6.41 N ATOM 391 CZ ARG A 48 35.771 3.246 91.023 1.00 6.78 C ATOM 392 NH1 ARG A 48 35.958 2.490 90.000 1.00 8.12 N ATOM 393 NH2 ARG A 48 35.594 2.729 92.225 1.00 9.26 N ATOM 394 HE ARG A 48 35.561 5.124 91.764 1.00 0.00 H ATOM 395 HH12 ARG A 48 35.985 1.457 90.115 1.00 0.00 H ATOM 396 HH11 ARG A 48 36.082 2.912 89.057 1.00 0.00 H ATOM 397 HH22 ARG A 48 35.618 1.698 92.356 1.00 0.00 H ATOM 398 HH21 ARG A 48 35.430 3.353 93.041 1.00 0.00 H ATOM 399 H ARG A 48 39.765 4.368 90.823 1.00 0.00 H ATOM 400 N GLU A 49 41.218 6.948 91.625 1.00 6.22 N ATOM 401 CA GLU A 49 41.934 7.891 92.482 1.00 6.27 C ATOM 402 C GLU A 49 42.980 8.598 91.656 1.00 5.16 C ATOM 403 O GLU A 49 43.674 8.007 90.839 1.00 6.77 O ATOM 404 CB GLU A 49 42.604 7.127 93.592 1.00 8.36 C ATOM 405 CG GLU A 49 43.204 8.029 94.650 1.00 10.96 C ATOM 406 CD GLU A 49 43.700 7.306 95.881 1.00 13.39 C ATOM 407 OE1 GLU A 49 43.889 6.119 95.879 1.00 15.59 O ATOM 408 OE2 GLU A 49 43.837 8.054 96.864 1.00 18.38 O ATOM 409 H GLU A 49 41.394 5.930 91.744 1.00 0.00 H ATOM 410 N SER A 50 43.117 9.906 91.869 1.00 5.97 N ATOM 411 CA SER A 50 44.205 10.652 91.243 1.00 6.02 C ATOM 412 C SER A 50 45.499 9.912 91.394 1.00 5.63 C ATOM 413 O SER A 50 45.864 9.522 92.501 1.00 5.77 O ATOM 414 CB SER A 50 44.333 11.979 91.927 1.00 7.17 C ATOM 415 OG SER A 50 45.615 12.580 91.660 1.00 7.72 O ATOM 416 HG SER A 50 45.672 13.453 92.123 1.00 0.00 H ATOM 417 H SER A 50 42.442 10.401 92.487 1.00 0.00 H ATOM 418 N ILE A 51 46.269 9.798 90.316 1.00 5.50 N ATOM 419 CA ILE A 51 47.559 9.128 90.403 1.00 5.62 C ATOM 420 C ILE A 51 48.489 9.843 91.400 1.00 4.89 C ATOM 421 O ILE A 51 49.297 9.220 92.060 1.00 5.88 O ATOM 422 CB ILE A 51 48.173 8.895 89.023 1.00 5.69 C ATOM 423 CG1 ILE A 51 49.457 8.029 89.088 1.00 5.26 C ATOM 424 CG2 ILE A 51 48.434 10.215 88.269 1.00 6.28 C ATOM 425 CD1 ILE A 51 49.285 6.661 89.545 1.00 6.65 C ATOM 426 H ILE A 51 45.949 10.189 89.407 1.00 0.00 H ATOM 427 N LYS A 52 48.369 11.187 91.450 1.00 5.27 N ATOM 428 CA LYS A 52 49.155 11.979 92.369 1.00 5.63 C ATOM 429 C LYS A 52 48.766 11.622 93.788 1.00 5.97 C ATOM 430 O LYS A 52 49.624 11.348 94.641 1.00 6.41 O ATOM 431 CB LYS A 52 49.013 13.448 92.075 1.00 6.18 C ATOM 432 CG LYS A 52 49.789 14.335 93.012 1.00 7.84 C ATOM 433 CD LYS A 52 49.942 15.786 92.580 1.00 8.59 C ATOM 434 CE LYS A 52 48.680 16.431 92.153 1.00 7.88 C ATOM 435 NZ LYS A 52 48.866 17.842 91.807 1.00 8.23 N ATOM 436 HZ1 LYS A 52 49.227 18.356 92.636 1.00 0.00 H ATOM 437 HZ2 LYS A 52 49.548 17.919 91.026 1.00 0.00 H ATOM 438 HZ3 LYS A 52 47.955 18.249 91.515 1.00 0.00 H ATOM 439 H LYS A 52 47.697 11.662 90.814 1.00 0.00 H ATOM 440 N ALA A 53 47.468 11.686 94.106 1.00 6.04 N ATOM 441 CA ALA A 53 46.977 11.327 95.470 1.00 7.01 C ATOM 442 C ALA A 53 47.358 9.890 95.843 1.00 6.25 C ATOM 443 O ALA A 53 47.748 9.634 96.992 1.00 7.20 O ATOM 444 CB ALA A 53 45.517 11.552 95.617 1.00 7.66 C ATOM 445 H ALA A 53 46.784 11.993 93.385 1.00 0.00 H ATOM 446 N TYR A 54 47.250 8.984 94.914 1.00 5.45 N ATOM 447 CA TYR A 54 47.558 7.605 95.099 1.00 5.77 C ATOM 448 C TYR A 54 49.017 7.398 95.506 1.00 6.22 C ATOM 449 O TYR A 54 49.346 6.735 96.470 1.00 6.72 O ATOM 450 CB TYR A 54 47.185 6.827 93.821 1.00 5.99 C ATOM 451 CG TYR A 54 47.527 5.372 93.847 1.00 6.48 C ATOM 452 CD1 TYR A 54 46.745 4.455 94.509 1.00 9.44 C ATOM 453 CD2 TYR A 54 48.624 4.853 93.124 1.00 8.93 C ATOM 454 CE1 TYR A 54 47.078 3.112 94.514 1.00 10.19 C ATOM 455 CE2 TYR A 54 48.869 3.520 93.078 1.00 11.20 C ATOM 456 CZ TYR A 54 48.174 2.678 93.810 1.00 10.29 C ATOM 457 OH TYR A 54 48.507 1.325 93.762 1.00 15.18 O ATOM 458 HH TYR A 54 47.903 0.816 94.359 1.00 0.00 H ATOM 459 H TYR A 54 46.917 9.286 93.976 1.00 0.00 H ATOM 460 N LEU A 55 49.916 8.020 94.753 1.00 5.62 N ATOM 461 CA LEU A 55 51.328 7.903 95.037 1.00 5.18 C ATOM 462 C LEU A 55 51.722 8.652 96.317 1.00 6.00 C ATOM 463 O LEU A 55 52.573 8.186 97.070 1.00 6.89 O ATOM 464 CB LEU A 55 52.173 8.338 93.828 1.00 5.77 C ATOM 465 CG LEU A 55 52.058 7.410 92.614 1.00 6.28 C ATOM 466 CD1 LEU A 55 52.769 7.977 91.422 1.00 6.92 C ATOM 467 CD2 LEU A 55 52.551 6.027 92.893 1.00 6.88 C ATOM 468 H LEU A 55 49.600 8.599 93.949 1.00 0.00 H ATOM 469 N LYS A 56 51.051 9.763 96.605 1.00 6.70 N ATOM 470 CA LYS A 56 51.293 10.466 97.869 1.00 7.43 C ATOM 471 C LYS A 56 50.944 9.540 99.052 1.00 7.51 C ATOM 472 O LYS A 56 51.647 9.475 100.046 1.00 8.02 O ATOM 473 CB LYS A 56 50.451 11.735 97.918 1.00 8.82 C ATOM 474 CG LYS A 56 51.066 12.902 97.208 1.00 7.91 C ATOM 475 CD LYS A 56 50.389 14.198 97.622 1.00 15.22 C ATOM 476 CE LYS A 56 50.359 14.316 99.129 1.00 21.69 C ATOM 477 NZ LYS A 56 49.381 15.264 99.730 1.00 17.42 N ATOM 478 HZ1 LYS A 56 49.575 16.226 99.384 1.00 0.00 H ATOM 479 HZ2 LYS A 56 48.417 14.984 99.458 1.00 0.00 H ATOM 480 HZ3 LYS A 56 49.471 15.242 100.766 1.00 0.00 H ATOM 481 H LYS A 56 50.352 10.135 95.931 1.00 0.00 H ATOM 482 N LYS A 57 49.844 8.817 98.915 1.00 7.83 N ATOM 483 CA LYS A 57 49.423 7.875 100.005 1.00 8.17 C ATOM 484 C LYS A 57 50.443 6.754 100.147 1.00 7.44 C ATOM 485 O LYS A 57 50.734 6.319 101.218 1.00 7.67 O ATOM 486 CB LYS A 57 48.034 7.369 99.686 1.00 10.07 C ATOM 487 CG LYS A 57 47.344 6.541 100.710 1.00 16.27 C ATOM 488 CD LYS A 57 45.860 6.310 100.391 1.00 24.55 C ATOM 489 CE LYS A 57 45.107 7.562 99.922 1.00 25.92 C ATOM 490 NZ LYS A 57 43.662 7.363 99.574 1.00 29.67 N ATOM 491 HZ1 LYS A 57 43.585 6.671 98.802 1.00 0.00 H ATOM 492 HZ2 LYS A 57 43.151 7.012 100.409 1.00 0.00 H ATOM 493 HZ3 LYS A 57 43.252 8.269 99.271 1.00 0.00 H ATOM 494 H LYS A 57 49.271 8.902 98.051 1.00 0.00 H ATOM 495 N GLU A 58 50.975 6.277 99.029 1.00 6.15 N ATOM 496 CA GLU A 58 51.995 5.222 99.055 1.00 6.32 C ATOM 497 C GLU A 58 53.250 5.750 99.789 1.00 5.68 C ATOM 498 O GLU A 58 53.844 5.050 100.586 1.00 6.53 O ATOM 499 CB GLU A 58 52.343 4.729 97.623 1.00 7.37 C ATOM 500 CG GLU A 58 51.191 3.940 96.972 1.00 9.89 C ATOM 501 CD GLU A 58 50.757 2.747 97.807 1.00 18.27 C ATOM 502 OE1 GLU A 58 51.581 1.983 98.215 1.00 19.70 O ATOM 503 OE2 GLU A 58 49.480 2.569 98.053 1.00 24.80 O ATOM 504 H GLU A 58 50.662 6.659 98.114 1.00 0.00 H ATOM 505 N ILE A 59 53.631 6.978 99.505 1.00 5.94 N ATOM 506 CA ILE A 59 54.791 7.590 100.206 1.00 6.62 C ATOM 507 C ILE A 59 54.505 7.685 101.703 1.00 6.46 C ATOM 508 O ILE A 59 55.349 7.382 102.513 1.00 7.20 O ATOM 509 CB ILE A 59 55.156 8.936 99.597 1.00 6.54 C ATOM 510 CG1 ILE A 59 55.673 8.802 98.156 1.00 7.71 C ATOM 511 CG2 ILE A 59 56.197 9.661 100.454 1.00 8.72 C ATOM 512 CD1 ILE A 59 55.835 10.102 97.392 1.00 10.63 C ATOM 513 H ILE A 59 53.117 7.524 98.785 1.00 0.00 H ATOM 514 N LYS A 60 53.299 8.103 102.038 1.00 6.70 N ATOM 515 CA LYS A 60 52.937 8.207 103.483 1.00 8.41 C ATOM 516 C LYS A 60 53.022 6.856 104.170 1.00 8.68 C ATOM 517 O LYS A 60 53.456 6.735 105.287 1.00 10.42 O ATOM 518 CB LYS A 60 51.547 8.812 103.581 1.00 10.39 C ATOM 519 CG LYS A 60 50.948 8.961 104.966 1.00 16.20 C ATOM 520 CD LYS A 60 49.587 9.728 104.831 1.00 24.33 C ATOM 521 CE LYS A 60 48.252 8.935 104.995 1.00 48.03 C ATOM 522 NZ LYS A 60 47.340 8.788 103.764 1.00 71.45 N ATOM 523 HZ1 LYS A 60 47.055 9.731 103.431 1.00 0.00 H ATOM 524 HZ2 LYS A 60 47.856 8.294 103.009 1.00 0.00 H ATOM 525 HZ3 LYS A 60 46.495 8.240 104.024 1.00 0.00 H ATOM 526 H LYS A 60 52.608 8.357 101.303 1.00 0.00 H ATOM 527 N LYS A 61 52.641 5.813 103.482 1.00 8.55 N ATOM 528 CA LYS A 61 52.670 4.467 104.052 1.00 9.40 C ATOM 529 C LYS A 61 54.075 3.910 104.158 1.00 9.61 C ATOM 530 O LYS A 61 54.439 3.260 105.155 1.00 11.02 O ATOM 531 CB LYS A 61 51.759 3.560 103.215 1.00 10.01 C ATOM 532 CG LYS A 61 51.685 2.098 103.667 1.00 12.40 C ATOM 533 CD LYS A 61 50.911 1.223 102.669 1.00 19.97 C ATOM 534 CE LYS A 61 51.096 -0.277 102.945 1.00 25.56 C ATOM 535 NZ LYS A 61 50.272 -1.012 101.950 1.00 32.79 N ATOM 536 HZ1 LYS A 61 49.274 -0.740 102.059 1.00 0.00 H ATOM 537 HZ2 LYS A 61 50.595 -0.774 100.991 1.00 0.00 H ATOM 538 HZ3 LYS A 61 50.373 -2.035 102.107 1.00 0.00 H ATOM 539 H LYS A 61 52.309 5.943 102.505 1.00 0.00 H ATOM 540 N LYS A 62 54.882 4.080 103.124 1.00 7.57 N ATOM 541 CA LYS A 62 56.114 3.295 102.956 1.00 9.44 C ATOM 542 C LYS A 62 57.391 4.087 102.887 1.00 7.14 C ATOM 543 O LYS A 62 58.471 3.497 103.074 1.00 8.24 O ATOM 544 CB LYS A 62 56.068 2.484 101.602 1.00 10.63 C ATOM 545 CG LYS A 62 54.863 1.588 101.444 1.00 11.94 C ATOM 546 CD LYS A 62 55.001 0.827 100.113 1.00 16.14 C ATOM 547 CE LYS A 62 53.759 0.019 99.861 1.00 17.82 C ATOM 548 NZ LYS A 62 53.977 -0.649 98.573 1.00 20.28 N ATOM 549 HZ1 LYS A 62 54.121 0.067 97.832 1.00 0.00 H ATOM 550 HZ2 LYS A 62 54.818 -1.257 98.637 1.00 0.00 H ATOM 551 HZ3 LYS A 62 53.146 -1.229 98.340 1.00 0.00 H ATOM 552 H LYS A 62 54.637 4.792 102.406 1.00 0.00 H ATOM 553 N GLY A 63 57.313 5.364 102.613 1.00 6.86 N ATOM 554 CA GLY A 63 58.475 6.157 102.391 1.00 6.83 C ATOM 555 C GLY A 63 58.882 6.119 100.918 1.00 6.16 C ATOM 556 O GLY A 63 58.605 5.202 100.205 1.00 6.90 O ATOM 557 H GLY A 63 56.376 5.812 102.556 1.00 0.00 H ATOM 558 N LYS A 64 59.607 7.165 100.526 1.00 6.67 N ATOM 559 CA LYS A 64 59.952 7.345 99.117 1.00 7.31 C ATOM 560 C LYS A 64 60.805 6.179 98.548 1.00 6.94 C ATOM 561 O LYS A 64 60.603 5.689 97.436 1.00 7.43 O ATOM 562 CB LYS A 64 60.626 8.685 98.916 1.00 7.48 C ATOM 563 CG LYS A 64 60.931 9.008 97.499 1.00 8.94 C ATOM 564 CD LYS A 64 61.695 10.337 97.522 1.00 13.86 C ATOM 565 CE LYS A 64 61.638 10.963 96.137 1.00 17.39 C ATOM 566 NZ LYS A 64 61.607 12.453 96.302 1.00 26.17 N ATOM 567 HZ1 LYS A 64 60.767 12.722 96.853 1.00 0.00 H ATOM 568 HZ2 LYS A 64 62.465 12.763 96.802 1.00 0.00 H ATOM 569 HZ3 LYS A 64 61.568 12.904 95.365 1.00 0.00 H ATOM 570 H LYS A 64 59.931 7.860 101.229 1.00 0.00 H ATOM 571 N ARG A 65 61.812 5.774 99.330 1.00 7.22 N ATOM 572 CA ARG A 65 62.698 4.715 98.840 1.00 7.38 C ATOM 573 C ARG A 65 61.891 3.459 98.524 1.00 7.26 C ATOM 574 O ARG A 65 62.096 2.826 97.505 1.00 7.10 O ATOM 575 CB ARG A 65 63.789 4.403 99.866 1.00 20.00 C ATOM 576 CG ARG A 65 64.754 3.311 99.432 1.00 20.00 C ATOM 577 CD ARG A 65 65.867 3.033 100.430 1.00 20.00 C ATOM 578 NE ARG A 65 67.173 3.440 99.921 1.00 20.00 N ATOM 579 CZ ARG A 65 68.311 2.827 100.212 1.00 20.00 C ATOM 580 NH1 ARG A 65 68.310 1.767 101.011 1.00 20.00 N ATOM 581 NH2 ARG A 65 69.454 3.267 99.704 1.00 20.00 N ATOM 582 HE ARG A 65 67.213 4.265 99.289 1.00 0.00 H ATOM 583 HH12 ARG A 65 69.204 1.287 101.239 1.00 0.00 H ATOM 584 HH11 ARG A 65 67.415 1.417 101.409 1.00 0.00 H ATOM 585 HH22 ARG A 65 70.346 2.784 99.934 1.00 0.00 H ATOM 586 HH21 ARG A 65 69.459 4.095 99.075 1.00 0.00 H ATOM 587 H ARG A 65 61.963 6.202 100.266 1.00 0.00 H ATOM 588 N ALA A 66 61.012 3.073 99.438 1.00 6.74 N ATOM 589 CA ALA A 66 60.229 1.846 99.259 1.00 8.18 C ATOM 590 C ALA A 66 59.211 1.974 98.126 1.00 5.83 C ATOM 591 O ALA A 66 58.883 1.018 97.440 1.00 6.61 O ATOM 592 CB ALA A 66 59.559 1.407 100.548 1.00 9.41 C ATOM 593 H ALA A 66 60.876 3.648 100.294 1.00 0.00 H ATOM 594 N VAL A 67 58.667 3.182 97.946 1.00 5.50 N ATOM 595 CA VAL A 67 57.752 3.423 96.798 1.00 5.07 C ATOM 596 C VAL A 67 58.522 3.248 95.506 1.00 4.79 C ATOM 597 O VAL A 67 58.044 2.609 94.563 1.00 5.64 O ATOM 598 CB VAL A 67 57.022 4.759 96.917 1.00 5.19 C ATOM 599 CG1 VAL A 67 56.125 5.001 95.718 1.00 5.60 C ATOM 600 CG2 VAL A 67 56.104 4.757 98.168 1.00 5.78 C ATOM 601 H VAL A 67 58.884 3.954 98.609 1.00 0.00 H ATOM 602 N ILE A 68 59.727 3.841 95.384 1.00 5.21 N ATOM 603 CA ILE A 68 60.561 3.624 94.216 1.00 5.88 C ATOM 604 C ILE A 68 60.801 2.141 94.009 1.00 5.00 C ATOM 605 O ILE A 68 60.698 1.619 92.878 1.00 5.22 O ATOM 606 CB ILE A 68 61.870 4.429 94.270 1.00 6.08 C ATOM 607 CG1 ILE A 68 61.597 5.936 94.242 1.00 7.75 C ATOM 608 CG2 ILE A 68 62.862 3.996 93.161 1.00 6.35 C ATOM 609 CD1 ILE A 68 62.722 6.768 94.610 1.00 12.49 C ATOM 610 H ILE A 68 60.066 4.467 96.142 1.00 0.00 H ATOM 611 N ALA A 69 61.158 1.447 95.083 1.00 5.18 N ATOM 612 CA ALA A 69 61.428 0.035 94.975 1.00 5.94 C ATOM 613 C ALA A 69 60.241 -0.741 94.435 1.00 5.42 C ATOM 614 O ALA A 69 60.425 -1.669 93.625 1.00 6.42 O ATOM 615 CB ALA A 69 61.893 -0.531 96.329 1.00 6.31 C ATOM 616 H ALA A 69 61.243 1.923 96.004 1.00 0.00 H ATOM 617 N TRP A 70 59.040 -0.438 94.937 1.00 5.71 N ATOM 618 CA TRP A 70 57.801 -1.107 94.505 1.00 6.03 C ATOM 619 C TRP A 70 57.442 -0.744 93.080 1.00 4.94 C ATOM 620 O TRP A 70 57.076 -1.601 92.288 1.00 6.42 O ATOM 621 CB TRP A 70 56.735 -0.689 95.507 1.00 7.25 C ATOM 622 CG TRP A 70 55.318 -0.886 95.120 1.00 8.86 C ATOM 623 CD1 TRP A 70 54.564 -2.047 95.230 1.00 10.23 C ATOM 624 CD2 TRP A 70 54.424 0.151 94.690 1.00 7.42 C ATOM 625 NE1 TRP A 70 53.250 -1.733 94.869 1.00 11.99 N ATOM 626 CE2 TRP A 70 53.146 -0.426 94.528 1.00 8.86 C ATOM 627 CE3 TRP A 70 54.571 1.487 94.407 1.00 8.60 C ATOM 628 CZ2 TRP A 70 52.023 0.303 94.124 1.00 9.12 C ATOM 629 CZ3 TRP A 70 53.421 2.213 94.017 1.00 9.76 C ATOM 630 CH2 TRP A 70 52.187 1.604 93.893 1.00 10.30 C ATOM 631 HE1 TRP A 70 52.461 -2.410 94.863 1.00 0.00 H ATOM 632 H TRP A 70 58.978 0.303 95.664 1.00 0.00 H TER 633 TRP A 70 ATOM 634 N MET B 1 72.564 4.975 73.520 1.00 6.66 N ATOM 635 CA MET B 1 72.549 5.569 74.877 1.00 6.56 C ATOM 636 C MET B 1 73.167 4.570 75.877 1.00 8.22 C ATOM 637 O MET B 1 73.852 4.963 76.817 1.00 8.00 O ATOM 638 CB MET B 1 71.094 5.930 75.240 1.00 6.86 C ATOM 639 CG MET B 1 70.654 7.162 74.473 1.00 6.84 C ATOM 640 SD MET B 1 68.901 7.548 74.583 1.00 7.86 S ATOM 641 CE MET B 1 68.813 8.091 76.302 1.00 8.78 C ATOM 642 H MET B 1 71.674 4.809 73.009 1.00 0.00 H ATOM 643 N ALA B 2 72.847 3.281 75.737 1.00 10.66 N ATOM 644 CA ALA B 2 73.485 2.261 76.609 1.00 14.50 C ATOM 645 C ALA B 2 74.942 2.131 76.363 1.00 15.70 C ATOM 646 O ALA B 2 75.750 2.127 77.329 1.00 18.47 O ATOM 647 CB ALA B 2 72.744 0.922 76.433 1.00 18.57 C ATOM 648 H ALA B 2 72.153 2.992 75.019 1.00 0.00 H ATOM 649 N LYS B 3 75.345 2.000 75.109 1.00 16.14 N ATOM 650 CA LYS B 3 76.697 1.720 74.848 1.00 18.60 C ATOM 651 C LYS B 3 77.577 2.895 75.248 1.00 14.83 C ATOM 652 O LYS B 3 78.622 2.687 75.842 1.00 23.08 O ATOM 653 CB LYS B 3 76.851 1.390 73.367 1.00 18.28 C ATOM 654 CG LYS B 3 78.233 0.916 73.054 1.00 23.06 C ATOM 655 CD LYS B 3 78.379 0.567 71.606 1.00 26.23 C ATOM 656 CE LYS B 3 79.757 -0.063 71.511 1.00 28.26 C ATOM 657 NZ LYS B 3 80.187 -0.066 70.081 1.00 39.85 N ATOM 658 HZ1 LYS B 3 79.508 -0.616 69.517 1.00 0.00 H ATOM 659 HZ2 LYS B 3 80.221 0.912 69.728 1.00 0.00 H ATOM 660 HZ3 LYS B 3 81.131 -0.496 70.005 1.00 0.00 H ATOM 661 H LYS B 3 74.669 2.103 74.326 1.00 0.00 H ATOM 662 N GLU B 4 77.198 4.092 74.829 1.00 12.24 N ATOM 663 CA GLU B 4 78.022 5.270 75.009 1.00 12.62 C ATOM 664 C GLU B 4 77.974 5.905 76.378 1.00 10.90 C ATOM 665 O GLU B 4 78.945 6.424 76.881 1.00 14.64 O ATOM 666 CB GLU B 4 77.761 6.304 73.922 1.00 14.11 C ATOM 667 CG GLU B 4 78.023 5.912 72.474 1.00 18.82 C ATOM 668 CD GLU B 4 79.421 5.382 72.214 1.00 26.80 C ATOM 669 OE1 GLU B 4 80.374 6.107 72.633 1.00 25.21 O ATOM 670 OE2 GLU B 4 79.508 4.256 71.634 1.00 38.36 O ATOM 671 H GLU B 4 76.278 4.190 74.355 1.00 0.00 H ATOM 672 N PHE B 5 76.842 5.757 77.026 1.00 9.87 N ATOM 673 CA PHE B 5 76.646 6.431 78.352 1.00 9.98 C ATOM 674 C PHE B 5 76.238 5.498 79.462 1.00 9.90 C ATOM 675 O PHE B 5 76.153 5.971 80.601 1.00 12.05 O ATOM 676 CB PHE B 5 75.551 7.492 78.168 1.00 12.03 C ATOM 677 CG PHE B 5 75.887 8.557 77.173 1.00 9.51 C ATOM 678 CD1 PHE B 5 76.760 9.554 77.447 1.00 11.43 C ATOM 679 CD2 PHE B 5 75.415 8.475 75.896 1.00 12.68 C ATOM 680 CE1 PHE B 5 77.118 10.503 76.488 1.00 12.30 C ATOM 681 CE2 PHE B 5 75.793 9.346 74.900 1.00 13.99 C ATOM 682 CZ PHE B 5 76.640 10.391 75.210 1.00 13.05 C ATOM 683 H PHE B 5 76.082 5.174 76.621 1.00 0.00 H ATOM 684 N GLY B 6 76.041 4.217 79.220 1.00 9.33 N ATOM 685 CA GLY B 6 75.626 3.305 80.280 1.00 11.27 C ATOM 686 C GLY B 6 74.211 3.429 80.717 1.00 11.28 C ATOM 687 O GLY B 6 73.823 2.803 81.737 1.00 13.18 O ATOM 688 H GLY B 6 76.184 3.851 78.257 1.00 0.00 H ATOM 689 N ILE B 7 73.357 4.156 79.973 1.00 8.75 N ATOM 690 CA ILE B 7 72.023 4.418 80.399 1.00 8.15 C ATOM 691 C ILE B 7 71.232 3.128 80.242 1.00 8.67 C ATOM 692 O ILE B 7 71.210 2.549 79.146 1.00 9.53 O ATOM 693 CB ILE B 7 71.431 5.576 79.607 1.00 7.75 C ATOM 694 CG1 ILE B 7 72.253 6.856 79.901 1.00 9.54 C ATOM 695 CG2 ILE B 7 69.953 5.776 79.881 1.00 8.05 C ATOM 696 CD1 ILE B 7 71.965 7.965 78.919 1.00 10.25 C ATOM 697 H ILE B 7 73.680 4.537 79.061 1.00 0.00 H ATOM 698 N PRO B 8 70.437 2.674 81.252 1.00 8.92 N ATOM 699 CA PRO B 8 69.585 1.493 81.086 1.00 8.93 C ATOM 700 C PRO B 8 68.615 1.637 79.913 1.00 8.39 C ATOM 701 O PRO B 8 68.010 2.696 79.770 1.00 7.26 O ATOM 702 CB PRO B 8 68.884 1.415 82.434 1.00 11.98 C ATOM 703 CG PRO B 8 69.689 2.115 83.401 1.00 12.41 C ATOM 704 CD PRO B 8 70.378 3.199 82.624 1.00 11.35 C ATOM 705 N ALA B 9 68.442 0.568 79.171 1.00 7.84 N ATOM 706 CA ALA B 9 67.524 0.585 78.029 1.00 8.32 C ATOM 707 C ALA B 9 66.150 1.072 78.415 1.00 7.38 C ATOM 708 O ALA B 9 65.555 1.793 77.614 1.00 8.09 O ATOM 709 CB ALA B 9 67.419 -0.763 77.355 1.00 10.82 C ATOM 710 H ALA B 9 68.964 -0.303 79.397 1.00 0.00 H ATOM 711 N ALA B 10 65.587 0.661 79.548 1.00 6.54 N ATOM 712 CA ALA B 10 64.239 1.016 79.858 1.00 6.95 C ATOM 713 C ALA B 10 64.110 2.503 80.112 1.00 6.13 C ATOM 714 O ALA B 10 63.059 3.090 79.918 1.00 6.99 O ATOM 715 CB ALA B 10 63.705 0.228 81.031 1.00 8.16 C ATOM 716 H ALA B 10 66.133 0.077 80.213 1.00 0.00 H ATOM 717 N VAL B 11 65.166 3.092 80.710 1.00 5.87 N ATOM 718 CA VAL B 11 65.237 4.544 80.874 1.00 5.08 C ATOM 719 C VAL B 11 65.347 5.224 79.526 1.00 5.02 C ATOM 720 O VAL B 11 64.619 6.195 79.266 1.00 5.43 O ATOM 721 CB VAL B 11 66.366 5.001 81.795 1.00 5.80 C ATOM 722 CG1 VAL B 11 66.444 6.492 81.867 1.00 6.22 C ATOM 723 CG2 VAL B 11 66.220 4.384 83.198 1.00 6.36 C ATOM 724 H VAL B 11 65.946 2.501 81.062 1.00 0.00 H ATOM 725 N ALA B 12 66.280 4.761 78.699 1.00 5.08 N ATOM 726 CA ALA B 12 66.427 5.358 77.400 1.00 5.99 C ATOM 727 C ALA B 12 65.163 5.311 76.581 1.00 5.70 C ATOM 728 O ALA B 12 64.780 6.292 75.960 1.00 6.13 O ATOM 729 CB ALA B 12 67.572 4.652 76.629 1.00 6.16 C ATOM 730 H ALA B 12 66.897 3.975 78.989 1.00 0.00 H ATOM 731 N LYS B 13 64.468 4.156 76.609 1.00 5.26 N ATOM 732 CA LYS B 13 63.208 4.035 75.905 1.00 6.30 C ATOM 733 C LYS B 13 62.168 5.041 76.442 1.00 5.20 C ATOM 734 O LYS B 13 61.477 5.649 75.647 1.00 6.13 O ATOM 735 CB LYS B 13 62.690 2.611 76.043 1.00 7.14 C ATOM 736 CG LYS B 13 61.446 2.371 75.200 1.00 9.96 C ATOM 737 CD LYS B 13 61.164 0.863 75.037 1.00 14.48 C ATOM 738 CE LYS B 13 59.900 0.635 74.240 1.00 16.16 C ATOM 739 NZ LYS B 13 59.803 -0.822 73.886 1.00 22.03 N ATOM 740 HZ1 LYS B 13 60.631 -1.096 73.319 1.00 0.00 H ATOM 741 HZ2 LYS B 13 59.776 -1.388 74.758 1.00 0.00 H ATOM 742 HZ3 LYS B 13 58.935 -0.987 73.337 1.00 0.00 H ATOM 743 H LYS B 13 64.840 3.344 77.141 1.00 0.00 H ATOM 744 N THR B 14 62.076 5.175 77.754 1.00 5.32 N ATOM 745 CA THR B 14 61.144 6.133 78.301 1.00 5.01 C ATOM 746 C THR B 14 61.442 7.522 77.785 1.00 5.16 C ATOM 747 O THR B 14 60.555 8.243 77.306 1.00 5.90 O ATOM 748 CB THR B 14 61.179 6.146 79.854 1.00 5.28 C ATOM 749 OG1 THR B 14 60.927 4.822 80.359 1.00 5.86 O ATOM 750 CG2 THR B 14 60.131 7.027 80.445 1.00 5.27 C ATOM 751 HG1 THR B 14 61.622 4.203 80.021 1.00 0.00 H ATOM 752 H THR B 14 62.668 4.597 78.385 1.00 0.00 H ATOM 753 N VAL B 15 62.707 7.940 77.841 1.00 5.03 N ATOM 754 CA VAL B 15 63.120 9.249 77.388 1.00 4.79 C ATOM 755 C VAL B 15 62.726 9.466 75.939 1.00 4.85 C ATOM 756 O VAL B 15 62.207 10.525 75.564 1.00 5.24 O ATOM 757 CB VAL B 15 64.632 9.451 77.618 1.00 5.90 C ATOM 758 CG1 VAL B 15 65.152 10.674 76.923 1.00 6.12 C ATOM 759 CG2 VAL B 15 64.940 9.542 79.122 1.00 6.46 C ATOM 760 H VAL B 15 63.427 7.297 78.227 1.00 0.00 H ATOM 761 N LEU B 16 63.060 8.507 75.078 1.00 4.73 N ATOM 762 CA LEU B 16 62.734 8.692 73.664 1.00 5.51 C ATOM 763 C LEU B 16 61.245 8.690 73.406 1.00 5.76 C ATOM 764 O LEU B 16 60.781 9.410 72.525 1.00 6.43 O ATOM 765 CB LEU B 16 63.447 7.673 72.780 1.00 6.79 C ATOM 766 CG LEU B 16 64.956 7.601 72.894 1.00 6.55 C ATOM 767 CD1 LEU B 16 65.474 6.640 71.821 1.00 10.76 C ATOM 768 CD2 LEU B 16 65.614 8.948 72.797 1.00 7.78 C ATOM 769 H LEU B 16 63.542 7.645 75.404 1.00 0.00 H ATOM 770 N ASN B 17 60.464 7.966 74.200 1.00 5.61 N ATOM 771 CA ASN B 17 59.024 8.038 74.094 1.00 6.07 C ATOM 772 C ASN B 17 58.539 9.425 74.484 1.00 6.40 C ATOM 773 O ASN B 17 57.608 9.906 73.882 1.00 6.98 O ATOM 774 CB ASN B 17 58.379 6.906 74.882 1.00 6.34 C ATOM 775 CG ASN B 17 58.464 5.591 74.210 1.00 7.36 C ATOM 776 OD1 ASN B 17 58.719 5.489 72.972 1.00 9.64 O ATOM 777 ND2 ASN B 17 58.196 4.522 74.964 1.00 7.73 N ATOM 778 HD22 ASN B 17 57.991 4.638 75.977 1.00 0.00 H ATOM 779 HD21 ASN B 17 58.193 3.573 74.538 1.00 0.00 H ATOM 780 H ASN B 17 60.895 7.338 74.908 1.00 0.00 H ATOM 781 N VAL B 18 59.099 9.993 75.552 1.00 5.17 N ATOM 782 CA VAL B 18 58.747 11.335 75.908 1.00 6.02 C ATOM 783 C VAL B 18 59.023 12.276 74.728 1.00 6.62 C ATOM 784 O VAL B 18 58.207 13.124 74.358 1.00 8.08 O ATOM 785 CB VAL B 18 59.465 11.781 77.186 1.00 6.21 C ATOM 786 CG1 VAL B 18 59.250 13.244 77.510 1.00 6.72 C ATOM 787 CG2 VAL B 18 58.938 10.937 78.398 1.00 7.04 C ATOM 788 H VAL B 18 59.788 9.464 76.124 1.00 0.00 H ATOM 789 N VAL B 19 60.217 12.163 74.123 1.00 6.42 N ATOM 790 CA VAL B 19 60.536 13.000 72.967 1.00 7.66 C ATOM 791 C VAL B 19 59.423 12.839 71.930 1.00 8.23 C ATOM 792 O VAL B 19 58.933 13.825 71.375 1.00 10.69 O ATOM 793 CB VAL B 19 61.931 12.624 72.408 1.00 7.32 C ATOM 794 CG1 VAL B 19 62.145 13.361 71.070 1.00 9.17 C ATOM 795 CG2 VAL B 19 63.046 12.955 73.390 1.00 7.42 C ATOM 796 H VAL B 19 60.916 11.479 74.477 1.00 0.00 H ATOM 797 N GLU B 20 59.141 11.599 71.545 1.00 8.60 N ATOM 798 CA GLU B 20 58.228 11.337 70.429 1.00 10.45 C ATOM 799 C GLU B 20 56.815 11.867 70.741 1.00 9.75 C ATOM 800 O GLU B 20 56.045 12.187 69.832 1.00 13.15 O ATOM 801 CB GLU B 20 58.186 9.827 70.137 1.00 12.20 C ATOM 802 CG GLU B 20 59.433 9.338 69.447 1.00 15.70 C ATOM 803 CD GLU B 20 59.284 7.953 68.813 1.00 25.89 C ATOM 804 OE1 GLU B 20 58.343 7.235 69.182 1.00 30.89 O ATOM 805 OE2 GLU B 20 60.218 7.526 68.054 1.00 22.00 O ATOM 806 H GLU B 20 59.577 10.798 72.046 1.00 0.00 H ATOM 807 N ALA B 21 56.389 11.830 71.988 1.00 9.10 N ATOM 808 CA ALA B 21 55.073 12.270 72.404 1.00 9.62 C ATOM 809 C ALA B 21 54.964 13.785 72.499 1.00 11.29 C ATOM 810 O ALA B 21 53.916 14.274 72.924 1.00 14.96 O ATOM 811 CB ALA B 21 54.646 11.620 73.727 1.00 10.52 C ATOM 812 H ALA B 21 57.035 11.464 72.716 1.00 0.00 H ATOM 813 N GLY B 22 56.047 14.503 72.229 1.00 10.84 N ATOM 814 CA GLY B 22 56.106 15.931 72.325 1.00 12.95 C ATOM 815 C GLY B 22 56.169 16.338 73.791 1.00 9.81 C ATOM 816 O GLY B 22 55.835 17.461 74.162 1.00 12.86 O ATOM 817 H GLY B 22 56.905 13.998 71.929 1.00 0.00 H ATOM 818 N GLY B 23 56.676 15.472 74.637 1.00 8.80 N ATOM 819 CA GLY B 23 56.876 15.789 76.035 1.00 7.92 C ATOM 820 C GLY B 23 57.972 16.843 76.257 1.00 6.41 C ATOM 821 O GLY B 23 58.679 17.328 75.355 1.00 6.91 O ATOM 822 H GLY B 23 56.943 14.528 74.292 1.00 0.00 H ATOM 823 N TRP B 24 58.103 17.228 77.522 1.00 5.70 N ATOM 824 CA TRP B 24 58.820 18.437 77.870 1.00 5.81 C ATOM 825 C TRP B 24 60.329 18.191 77.955 1.00 5.45 C ATOM 826 O TRP B 24 60.804 17.212 78.545 1.00 5.82 O ATOM 827 CB TRP B 24 58.361 18.986 79.207 1.00 5.45 C ATOM 828 CG TRP B 24 56.903 19.405 79.220 1.00 5.78 C ATOM 829 CD1 TRP B 24 56.155 19.741 78.133 1.00 5.77 C ATOM 830 CD2 TRP B 24 56.075 19.538 80.365 1.00 5.15 C ATOM 831 NE1 TRP B 24 54.883 20.112 78.549 1.00 6.04 N ATOM 832 CE2 TRP B 24 54.819 19.982 79.909 1.00 5.72 C ATOM 833 CE3 TRP B 24 56.285 19.333 81.719 1.00 5.20 C ATOM 834 CZ2 TRP B 24 53.774 20.237 80.746 1.00 6.27 C ATOM 835 CZ3 TRP B 24 55.216 19.603 82.583 1.00 5.84 C ATOM 836 CH2 TRP B 24 53.997 20.036 82.092 1.00 5.95 C ATOM 837 HE1 TRP B 24 54.111 20.434 77.931 1.00 0.00 H ATOM 838 H TRP B 24 57.682 16.650 78.277 1.00 0.00 H ATOM 839 N VAL B 25 61.098 19.147 77.460 1.00 4.74 N ATOM 840 CA VAL B 25 62.532 19.169 77.735 1.00 6.12 C ATOM 841 C VAL B 25 62.819 19.089 79.196 1.00 6.10 C ATOM 842 O VAL B 25 63.732 18.374 79.623 1.00 6.10 O ATOM 843 CB VAL B 25 63.256 20.332 77.007 1.00 8.62 C ATOM 844 CG1 VAL B 25 62.890 21.627 77.499 1.00 12.57 C ATOM 845 CG2 VAL B 25 64.711 20.139 77.032 1.00 10.72 C ATOM 846 H VAL B 25 60.676 19.891 76.868 1.00 0.00 H ATOM 847 N THR B 26 61.996 19.751 80.040 1.00 6.07 N ATOM 848 CA THR B 26 62.231 19.696 81.439 1.00 6.25 C ATOM 849 C THR B 26 62.121 18.284 81.975 1.00 5.30 C ATOM 850 O THR B 26 62.876 17.849 82.872 1.00 6.07 O ATOM 851 CB THR B 26 61.267 20.642 82.172 1.00 6.24 C ATOM 852 OG1 THR B 26 59.902 20.278 81.931 1.00 9.11 O ATOM 853 CG2 THR B 26 61.475 22.025 81.806 1.00 6.93 C ATOM 854 HG1 THR B 26 59.305 20.903 82.414 1.00 0.00 H ATOM 855 H THR B 26 61.194 20.298 79.666 1.00 0.00 H ATOM 856 N THR B 27 61.160 17.510 81.533 1.00 5.63 N ATOM 857 CA THR B 27 60.980 16.103 81.924 1.00 5.15 C ATOM 858 C THR B 27 62.147 15.282 81.519 1.00 4.88 C ATOM 859 O THR B 27 62.652 14.443 82.298 1.00 5.90 O ATOM 860 CB THR B 27 59.672 15.557 81.333 1.00 5.08 C ATOM 861 OG1 THR B 27 58.587 16.393 81.744 1.00 6.91 O ATOM 862 CG2 THR B 27 59.469 14.128 81.712 1.00 5.82 C ATOM 863 HG1 THR B 27 58.530 16.396 82.732 1.00 0.00 H ATOM 864 H THR B 27 60.479 17.918 80.861 1.00 0.00 H ATOM 865 N ILE B 28 62.595 15.437 80.291 1.00 5.28 N ATOM 866 CA ILE B 28 63.743 14.705 79.774 1.00 5.48 C ATOM 867 C ILE B 28 64.975 14.982 80.619 1.00 5.25 C ATOM 868 O ILE B 28 65.723 14.049 80.993 1.00 5.29 O ATOM 869 CB ILE B 28 63.949 15.074 78.305 1.00 5.83 C ATOM 870 CG1 ILE B 28 62.773 14.610 77.448 1.00 6.90 C ATOM 871 CG2 ILE B 28 65.267 14.518 77.802 1.00 7.62 C ATOM 872 CD1 ILE B 28 62.592 15.309 76.107 1.00 8.04 C ATOM 873 H ILE B 28 62.109 16.110 79.664 1.00 0.00 H ATOM 874 N VAL B 29 65.222 16.258 80.899 1.00 5.41 N ATOM 875 CA VAL B 29 66.368 16.628 81.760 1.00 5.49 C ATOM 876 C VAL B 29 66.243 15.929 83.109 1.00 5.05 C ATOM 877 O VAL B 29 67.254 15.410 83.649 1.00 5.75 O ATOM 878 CB VAL B 29 66.499 18.137 81.881 1.00 5.87 C ATOM 879 CG1 VAL B 29 67.534 18.540 82.926 1.00 7.58 C ATOM 880 CG2 VAL B 29 66.855 18.767 80.549 1.00 6.60 C ATOM 881 H VAL B 29 64.606 17.001 80.511 1.00 0.00 H ATOM 882 N SER B 30 65.040 15.977 83.705 1.00 4.86 N ATOM 883 CA SER B 30 64.900 15.328 85.017 1.00 5.41 C ATOM 884 C SER B 30 65.217 13.827 85.006 1.00 5.50 C ATOM 885 O SER B 30 65.870 13.291 85.931 1.00 5.43 O ATOM 886 CB SER B 30 63.509 15.576 85.572 1.00 5.72 C ATOM 887 OG SER B 30 63.272 16.917 85.831 1.00 8.11 O ATOM 888 HG SER B 30 63.929 17.245 86.495 1.00 0.00 H ATOM 889 H SER B 30 64.235 16.457 83.254 1.00 0.00 H ATOM 890 N ILE B 31 64.696 13.123 84.021 1.00 5.14 N ATOM 891 CA ILE B 31 64.925 11.673 83.956 1.00 4.75 C ATOM 892 C ILE B 31 66.412 11.383 83.726 1.00 4.97 C ATOM 893 O ILE B 31 66.969 10.538 84.423 1.00 5.34 O ATOM 894 CB ILE B 31 64.101 11.039 82.821 1.00 4.87 C ATOM 895 CG1 ILE B 31 62.596 11.170 83.085 1.00 5.33 C ATOM 896 CG2 ILE B 31 64.502 9.555 82.673 1.00 4.88 C ATOM 897 CD1 ILE B 31 61.691 10.778 81.881 1.00 6.13 C ATOM 898 H ILE B 31 64.124 13.593 83.291 1.00 0.00 H ATOM 899 N LEU B 32 67.057 12.072 82.811 1.00 4.55 N ATOM 900 CA LEU B 32 68.497 11.836 82.601 1.00 4.87 C ATOM 901 C LEU B 32 69.313 12.251 83.793 1.00 5.88 C ATOM 902 O LEU B 32 70.333 11.595 84.093 1.00 7.73 O ATOM 903 CB LEU B 32 68.918 12.521 81.309 1.00 5.41 C ATOM 904 CG LEU B 32 68.353 11.899 80.047 1.00 5.39 C ATOM 905 CD1 LEU B 32 68.748 12.797 78.860 1.00 6.46 C ATOM 906 CD2 LEU B 32 68.828 10.475 79.849 1.00 6.10 C ATOM 907 H LEU B 32 66.554 12.780 82.238 1.00 0.00 H ATOM 908 N THR B 33 68.931 13.291 84.536 1.00 5.36 N ATOM 909 CA THR B 33 69.605 13.620 85.789 1.00 6.22 C ATOM 910 C THR B 33 69.522 12.482 86.757 1.00 5.53 C ATOM 911 O THR B 33 70.487 12.096 87.444 1.00 6.64 O ATOM 912 CB THR B 33 69.013 14.945 86.342 1.00 7.05 C ATOM 913 OG1 THR B 33 69.292 15.972 85.401 1.00 8.06 O ATOM 914 CG2 THR B 33 69.563 15.320 87.652 1.00 9.67 C ATOM 915 HG1 THR B 33 70.272 16.055 85.286 1.00 0.00 H ATOM 916 H THR B 33 68.136 13.880 84.216 1.00 0.00 H ATOM 917 N ALA B 34 68.314 11.935 86.903 1.00 6.01 N ATOM 918 CA ALA B 34 68.045 10.875 87.896 1.00 5.55 C ATOM 919 C ALA B 34 68.778 9.550 87.598 1.00 5.98 C ATOM 920 O ALA B 34 68.957 8.754 88.474 1.00 7.38 O ATOM 921 CB ALA B 34 66.542 10.632 87.980 1.00 6.59 C ATOM 922 H ALA B 34 67.536 12.266 86.298 1.00 0.00 H ATOM 923 N VAL B 35 69.137 9.335 86.349 1.00 5.63 N ATOM 924 CA VAL B 35 69.843 8.109 86.021 1.00 6.98 C ATOM 925 C VAL B 35 71.341 8.143 86.450 1.00 5.95 C ATOM 926 O VAL B 35 71.995 7.104 86.499 1.00 6.91 O ATOM 927 CB VAL B 35 69.569 7.725 84.562 1.00 9.46 C ATOM 928 CG1 VAL B 35 70.458 8.490 83.706 1.00 10.45 C ATOM 929 CG2 VAL B 35 69.656 6.212 84.399 1.00 6.48 C ATOM 930 H VAL B 35 68.918 10.032 85.609 1.00 0.00 H ATOM 931 N GLY B 36 71.828 9.331 86.779 1.00 5.30 N ATOM 932 CA GLY B 36 73.187 9.487 87.307 1.00 6.22 C ATOM 933 C GLY B 36 74.153 10.129 86.309 1.00 4.89 C ATOM 934 O GLY B 36 73.771 10.882 85.426 1.00 5.77 O ATOM 935 H GLY B 36 71.231 10.174 86.660 1.00 0.00 H ATOM 936 N SER B 37 75.469 9.817 86.511 1.00 4.67 N ATOM 937 CA SER B 37 76.494 10.548 85.840 1.00 4.72 C ATOM 938 C SER B 37 76.491 10.296 84.347 1.00 4.69 C ATOM 939 O SER B 37 76.945 11.128 83.561 1.00 4.85 O ATOM 940 CB SER B 37 77.854 10.304 86.446 1.00 4.94 C ATOM 941 OG SER B 37 77.829 10.623 87.817 1.00 5.64 O ATOM 942 HG SER B 37 77.586 11.576 87.928 1.00 0.00 H ATOM 943 H SER B 37 75.724 9.043 87.157 1.00 0.00 H ATOM 944 N GLY B 38 76.036 9.120 83.923 1.00 5.33 N ATOM 945 CA GLY B 38 75.926 8.835 82.500 1.00 5.31 C ATOM 946 C GLY B 38 74.877 9.678 81.810 1.00 4.42 C ATOM 947 O GLY B 38 75.011 10.160 80.702 1.00 5.62 O ATOM 948 H GLY B 38 75.756 8.397 84.616 1.00 0.00 H ATOM 949 N GLY B 39 73.752 9.874 82.524 1.00 4.83 N ATOM 950 CA GLY B 39 72.743 10.815 82.032 1.00 5.48 C ATOM 951 C GLY B 39 73.279 12.218 81.975 1.00 5.47 C ATOM 952 O GLY B 39 72.983 12.937 81.004 1.00 5.36 O ATOM 953 H GLY B 39 73.601 9.362 83.417 1.00 0.00 H ATOM 954 N LYS B 40 74.008 12.649 83.001 1.00 5.08 N ATOM 955 CA LYS B 40 74.609 13.978 82.965 1.00 5.70 C ATOM 956 C LYS B 40 75.589 14.096 81.822 1.00 5.10 C ATOM 957 O LYS B 40 75.686 15.145 81.192 1.00 5.56 O ATOM 958 CB LYS B 40 75.290 14.242 84.284 1.00 6.97 C ATOM 959 CG LYS B 40 74.230 14.458 85.382 1.00 11.61 C ATOM 960 CD LYS B 40 74.755 14.786 86.736 1.00 18.46 C ATOM 961 CE LYS B 40 73.600 14.839 87.745 1.00 20.59 C ATOM 962 NZ LYS B 40 73.295 16.141 87.698 1.00 18.24 N ATOM 963 HZ1 LYS B 40 74.125 16.701 87.981 1.00 0.00 H ATOM 964 HZ2 LYS B 40 73.017 16.396 86.729 1.00 0.00 H ATOM 965 HZ3 LYS B 40 72.507 16.335 88.348 1.00 0.00 H ATOM 966 H LYS B 40 74.150 12.038 83.830 1.00 0.00 H ATOM 967 N SER B 41 76.315 13.041 81.499 1.00 5.54 N ATOM 968 CA SER B 41 77.226 13.085 80.375 1.00 6.05 C ATOM 969 C SER B 41 76.508 13.259 79.003 1.00 5.10 C ATOM 970 O SER B 41 76.938 14.021 78.166 1.00 5.74 O ATOM 971 CB SER B 41 78.098 11.862 80.463 1.00 6.73 C ATOM 972 OG SER B 41 78.937 12.153 81.605 1.00 14.05 O ATOM 973 HG SER B 41 78.370 12.278 82.407 1.00 0.00 H ATOM 974 H SER B 41 76.231 12.169 82.059 1.00 0.00 H ATOM 975 N LEU B 42 75.358 12.609 78.871 1.00 5.01 N ATOM 976 CA LEU B 42 74.540 12.806 77.684 1.00 4.51 C ATOM 977 C LEU B 42 74.003 14.238 77.625 1.00 4.58 C ATOM 978 O LEU B 42 74.000 14.881 76.593 1.00 5.41 O ATOM 979 CB LEU B 42 73.425 11.774 77.627 1.00 4.96 C ATOM 980 CG LEU B 42 72.425 11.955 76.509 1.00 5.58 C ATOM 981 CD1 LEU B 42 73.052 12.009 75.107 1.00 6.86 C ATOM 982 CD2 LEU B 42 71.396 10.839 76.579 1.00 6.53 C ATOM 983 H LEU B 42 75.041 11.958 79.617 1.00 0.00 H ATOM 984 N LEU B 43 73.501 14.711 78.732 1.00 4.29 N ATOM 985 CA LEU B 43 73.012 16.098 78.780 1.00 4.72 C ATOM 986 C LEU B 43 74.102 17.076 78.369 1.00 4.71 C ATOM 987 O LEU B 43 73.876 18.050 77.638 1.00 5.50 O ATOM 988 CB LEU B 43 72.512 16.449 80.181 1.00 4.75 C ATOM 989 CG LEU B 43 71.198 15.795 80.569 1.00 5.52 C ATOM 990 CD1 LEU B 43 70.937 15.963 82.078 1.00 7.42 C ATOM 991 CD2 LEU B 43 70.033 16.298 79.752 1.00 6.42 C ATOM 992 H LEU B 43 73.446 14.109 79.579 1.00 0.00 H ATOM 993 N ALA B 44 75.340 16.852 78.819 1.00 5.09 N ATOM 994 CA ALA B 44 76.455 17.700 78.462 1.00 5.96 C ATOM 995 C ALA B 44 76.802 17.544 76.989 1.00 6.42 C ATOM 996 O ALA B 44 77.199 18.535 76.337 1.00 7.52 O ATOM 997 CB ALA B 44 77.678 17.368 79.336 1.00 6.25 C ATOM 998 H ALA B 44 75.507 16.040 79.447 1.00 0.00 H ATOM 999 N ALA B 45 76.670 16.365 76.424 1.00 6.38 N ATOM 1000 CA ALA B 45 76.988 16.116 75.041 1.00 7.94 C ATOM 1001 C ALA B 45 76.125 16.883 74.082 1.00 7.15 C ATOM 1002 O ALA B 45 76.554 17.199 72.965 1.00 8.92 O ATOM 1003 CB ALA B 45 76.941 14.630 74.740 1.00 8.24 C ATOM 1004 H ALA B 45 76.320 15.575 77.002 1.00 0.00 H ATOM 1005 N ALA B 46 74.899 17.226 74.489 1.00 5.92 N ATOM 1006 CA ALA B 46 74.046 18.044 73.654 1.00 6.29 C ATOM 1007 C ALA B 46 74.621 19.473 73.481 1.00 6.85 C ATOM 1008 O ALA B 46 74.291 20.177 72.546 1.00 6.85 O ATOM 1009 CB ALA B 46 72.654 18.108 74.194 1.00 7.18 C ATOM 1010 H ALA B 46 74.555 16.902 75.415 1.00 0.00 H ATOM 1011 N GLY B 47 75.426 19.922 74.454 1.00 7.52 N ATOM 1012 CA GLY B 47 76.066 21.210 74.334 1.00 7.43 C ATOM 1013 C GLY B 47 75.056 22.337 74.288 1.00 7.97 C ATOM 1014 O GLY B 47 74.188 22.434 75.142 1.00 9.91 O ATOM 1015 H GLY B 47 75.590 19.339 75.300 1.00 0.00 H ATOM 1016 N ARG B 48 75.209 23.235 73.327 1.00 7.58 N ATOM 1017 CA ARG B 48 74.334 24.376 73.165 1.00 9.22 C ATOM 1018 C ARG B 48 72.965 24.012 72.658 1.00 8.56 C ATOM 1019 O ARG B 48 72.060 24.847 72.687 1.00 11.88 O ATOM 1020 CB ARG B 48 74.922 25.442 72.228 1.00 10.15 C ATOM 1021 CG ARG B 48 75.035 24.993 70.746 1.00 10.89 C ATOM 1022 CD ARG B 48 75.296 26.098 69.749 1.00 12.60 C ATOM 1023 NE ARG B 48 74.137 27.002 69.653 1.00 14.99 N ATOM 1024 CZ ARG B 48 72.993 26.646 69.029 1.00 20.50 C ATOM 1025 NH1 ARG B 48 72.954 25.466 68.339 1.00 21.99 N ATOM 1026 NH2 ARG B 48 71.927 27.462 69.035 1.00 26.24 N ATOM 1027 HE ARG B 48 74.202 27.948 70.081 1.00 0.00 H ATOM 1028 HH12 ARG B 48 72.081 25.177 67.853 1.00 0.00 H ATOM 1029 HH11 ARG B 48 73.797 24.858 68.300 1.00 0.00 H ATOM 1030 HH22 ARG B 48 71.051 27.177 68.551 1.00 0.00 H ATOM 1031 HH21 ARG B 48 71.977 28.379 69.523 1.00 0.00 H ATOM 1032 H ARG B 48 75.995 23.115 72.657 1.00 0.00 H ATOM 1033 N GLU B 49 72.779 22.786 72.178 1.00 7.51 N ATOM 1034 CA GLU B 49 71.467 22.359 71.655 1.00 7.69 C ATOM 1035 C GLU B 49 70.629 21.819 72.798 1.00 6.26 C ATOM 1036 O GLU B 49 71.121 21.233 73.725 1.00 7.59 O ATOM 1037 CB GLU B 49 71.594 21.187 70.668 1.00 9.53 C ATOM 1038 CG GLU B 49 72.242 21.435 69.326 1.00 10.44 C ATOM 1039 CD GLU B 49 71.942 20.258 68.379 1.00 16.09 C ATOM 1040 OE1 GLU B 49 70.826 20.200 67.767 1.00 20.86 O ATOM 1041 OE2 GLU B 49 72.788 19.348 68.300 1.00 16.09 O ATOM 1042 H GLU B 49 73.574 22.115 72.171 1.00 0.00 H ATOM 1043 N SER B 50 69.317 22.025 72.703 1.00 6.60 N ATOM 1044 CA SER B 50 68.391 21.365 73.624 1.00 7.33 C ATOM 1045 C SER B 50 68.576 19.850 73.537 1.00 6.16 C ATOM 1046 O SER B 50 68.708 19.284 72.449 1.00 5.70 O ATOM 1047 CB SER B 50 66.994 21.655 73.187 1.00 9.92 C ATOM 1048 OG SER B 50 66.034 20.725 73.483 1.00 12.16 O ATOM 1049 HG SER B 50 65.158 21.036 73.141 1.00 0.00 H ATOM 1050 H SER B 50 68.947 22.661 71.968 1.00 0.00 H ATOM 1051 N ILE B 51 68.546 19.157 74.668 1.00 6.50 N ATOM 1052 CA ILE B 51 68.636 17.723 74.650 1.00 6.05 C ATOM 1053 C ILE B 51 67.505 17.119 73.832 1.00 5.55 C ATOM 1054 O ILE B 51 67.661 16.069 73.210 1.00 5.80 O ATOM 1055 CB ILE B 51 68.729 17.121 76.072 1.00 7.15 C ATOM 1056 CG1 ILE B 51 68.944 15.603 76.071 1.00 7.35 C ATOM 1057 CG2 ILE B 51 67.540 17.527 76.927 1.00 8.24 C ATOM 1058 CD1 ILE B 51 70.176 15.115 75.375 1.00 8.25 C ATOM 1059 H ILE B 51 68.457 19.656 75.576 1.00 0.00 H ATOM 1060 N LYS B 52 66.306 17.719 73.911 1.00 6.26 N ATOM 1061 CA LYS B 52 65.187 17.222 73.121 1.00 5.60 C ATOM 1062 C LYS B 52 65.455 17.308 71.622 1.00 5.93 C ATOM 1063 O LYS B 52 65.263 16.367 70.901 1.00 6.45 O ATOM 1064 CB LYS B 52 63.894 17.948 73.534 1.00 7.05 C ATOM 1065 CG LYS B 52 62.669 17.504 72.760 1.00 7.48 C ATOM 1066 CD LYS B 52 61.413 18.206 73.276 1.00 8.01 C ATOM 1067 CE LYS B 52 60.222 17.849 72.425 1.00 8.36 C ATOM 1068 NZ LYS B 52 59.060 18.592 72.913 1.00 9.39 N ATOM 1069 HZ1 LYS B 52 58.877 18.335 73.904 1.00 0.00 H ATOM 1070 HZ2 LYS B 52 59.250 19.612 72.847 1.00 0.00 H ATOM 1071 HZ3 LYS B 52 58.230 18.354 72.333 1.00 0.00 H ATOM 1072 H LYS B 52 66.176 18.539 74.537 1.00 0.00 H ATOM 1073 N ALA B 53 65.949 18.456 71.175 1.00 6.71 N ATOM 1074 CA ALA B 53 66.241 18.644 69.743 1.00 7.24 C ATOM 1075 C ALA B 53 67.357 17.682 69.334 1.00 6.72 C ATOM 1076 O ALA B 53 67.317 17.091 68.247 1.00 7.76 O ATOM 1077 CB ALA B 53 66.653 20.069 69.464 1.00 8.46 C ATOM 1078 H ALA B 53 66.132 19.232 71.843 1.00 0.00 H ATOM 1079 N TYR B 54 68.360 17.533 70.208 1.00 6.20 N ATOM 1080 CA TYR B 54 69.496 16.626 69.930 1.00 6.25 C ATOM 1081 C TYR B 54 69.011 15.173 69.755 1.00 6.01 C ATOM 1082 O TYR B 54 69.373 14.491 68.810 1.00 7.29 O ATOM 1083 CB TYR B 54 70.468 16.777 71.092 1.00 7.32 C ATOM 1084 CG TYR B 54 71.732 15.926 71.046 1.00 7.35 C ATOM 1085 CD1 TYR B 54 72.842 16.333 70.353 1.00 10.07 C ATOM 1086 CD2 TYR B 54 71.794 14.728 71.729 1.00 13.49 C ATOM 1087 CE1 TYR B 54 73.974 15.547 70.336 1.00 13.14 C ATOM 1088 CE2 TYR B 54 72.926 13.978 71.673 1.00 16.72 C ATOM 1089 CZ TYR B 54 73.986 14.408 71.019 1.00 13.46 C ATOM 1090 OH TYR B 54 75.143 13.609 70.975 1.00 17.82 O ATOM 1091 HH TYR B 54 74.928 12.742 70.549 1.00 0.00 H ATOM 1092 H TYR B 54 68.341 18.066 71.101 1.00 0.00 H ATOM 1093 N LEU B 55 68.156 14.732 70.670 1.00 5.76 N ATOM 1094 CA LEU B 55 67.671 13.378 70.590 1.00 5.98 C ATOM 1095 C LEU B 55 66.693 13.189 69.440 1.00 6.86 C ATOM 1096 O LEU B 55 66.696 12.124 68.788 1.00 7.62 O ATOM 1097 CB LEU B 55 67.081 12.866 71.906 1.00 6.65 C ATOM 1098 CG LEU B 55 68.060 12.754 73.016 1.00 6.62 C ATOM 1099 CD1 LEU B 55 67.297 12.432 74.321 1.00 8.36 C ATOM 1100 CD2 LEU B 55 69.090 11.675 72.766 1.00 8.13 C ATOM 1101 H LEU B 55 67.839 15.358 71.437 1.00 0.00 H ATOM 1102 N LYS B 56 65.879 14.214 69.149 1.00 7.27 N ATOM 1103 CA LYS B 56 64.979 14.103 67.971 1.00 8.12 C ATOM 1104 C LYS B 56 65.780 13.854 66.669 1.00 8.15 C ATOM 1105 O LYS B 56 65.428 13.069 65.798 1.00 9.93 O ATOM 1106 CB LYS B 56 64.166 15.362 67.778 1.00 8.37 C ATOM 1107 CG LYS B 56 62.989 15.453 68.630 1.00 7.76 C ATOM 1108 CD LYS B 56 62.277 16.755 68.559 1.00 14.70 C ATOM 1109 CE LYS B 56 61.463 16.938 67.329 1.00 23.08 C ATOM 1110 NZ LYS B 56 60.302 17.838 67.664 1.00 36.06 N ATOM 1111 HZ1 LYS B 56 59.728 17.398 68.411 1.00 0.00 H ATOM 1112 HZ2 LYS B 56 60.661 18.756 67.996 1.00 0.00 H ATOM 1113 HZ3 LYS B 56 59.718 17.979 66.815 1.00 0.00 H ATOM 1114 H LYS B 56 65.877 15.072 69.737 1.00 0.00 H ATOM 1115 N LYS B 57 66.891 14.572 66.507 1.00 8.29 N ATOM 1116 CA LYS B 57 67.744 14.388 65.338 1.00 9.02 C ATOM 1117 C LYS B 57 68.277 12.951 65.310 1.00 8.61 C ATOM 1118 O LYS B 57 68.295 12.314 64.241 1.00 10.82 O ATOM 1119 CB LYS B 57 68.864 15.394 65.301 1.00 9.99 C ATOM 1120 CG LYS B 57 68.498 16.784 64.912 1.00 16.23 C ATOM 1121 CD LYS B 57 69.766 17.654 65.052 1.00 22.00 C ATOM 1122 CE LYS B 57 69.410 19.034 64.846 1.00 24.49 C ATOM 1123 NZ LYS B 57 70.767 19.706 65.022 1.00 25.99 N ATOM 1124 HZ1 LYS B 57 71.130 19.506 65.976 1.00 0.00 H ATOM 1125 HZ2 LYS B 57 71.431 19.335 64.312 1.00 0.00 H ATOM 1126 HZ3 LYS B 57 70.663 20.733 64.898 1.00 0.00 H ATOM 1127 H LYS B 57 67.154 15.275 67.226 1.00 0.00 H ATOM 1128 N GLU B 58 68.695 12.427 66.429 1.00 8.32 N ATOM 1129 CA GLU B 58 69.250 11.078 66.430 1.00 9.35 C ATOM 1130 C GLU B 58 68.171 10.050 66.064 1.00 7.55 C ATOM 1131 O GLU B 58 68.395 9.129 65.287 1.00 8.91 O ATOM 1132 CB GLU B 58 69.836 10.729 67.806 1.00 9.74 C ATOM 1133 CG GLU B 58 71.081 11.533 68.180 1.00 11.25 C ATOM 1134 CD GLU B 58 72.198 11.429 67.164 1.00 14.77 C ATOM 1135 OE1 GLU B 58 72.601 10.296 66.849 1.00 15.19 O ATOM 1136 OE2 GLU B 58 72.628 12.549 66.720 1.00 22.82 O ATOM 1137 H GLU B 58 68.633 12.968 67.315 1.00 0.00 H ATOM 1138 N ILE B 59 66.980 10.209 66.617 1.00 7.59 N ATOM 1139 CA ILE B 59 65.851 9.285 66.334 1.00 8.10 C ATOM 1140 C ILE B 59 65.499 9.333 64.829 1.00 7.83 C ATOM 1141 O ILE B 59 65.257 8.281 64.257 1.00 8.80 O ATOM 1142 CB ILE B 59 64.607 9.632 67.177 1.00 8.48 C ATOM 1143 CG1 ILE B 59 64.837 9.449 68.682 1.00 8.61 C ATOM 1144 CG2 ILE B 59 63.441 8.900 66.674 1.00 10.41 C ATOM 1145 CD1 ILE B 59 63.754 10.059 69.499 1.00 10.80 C ATOM 1146 H ILE B 59 66.829 11.005 67.270 1.00 0.00 H ATOM 1147 N LYS B 60 65.466 10.506 64.260 1.00 8.74 N ATOM 1148 CA LYS B 60 65.101 10.666 62.846 1.00 8.95 C ATOM 1149 C LYS B 60 66.146 9.968 61.959 1.00 9.43 C ATOM 1150 O LYS B 60 65.778 9.324 60.986 1.00 10.39 O ATOM 1151 CB LYS B 60 64.940 12.105 62.474 1.00 11.50 C ATOM 1152 CG LYS B 60 64.484 12.274 61.015 1.00 17.09 C ATOM 1153 CD LYS B 60 64.417 13.758 60.549 1.00 24.16 C ATOM 1154 CE LYS B 60 63.384 14.526 61.287 1.00 30.40 C ATOM 1155 NZ LYS B 60 62.009 14.415 60.808 1.00 33.41 N ATOM 1156 HZ1 LYS B 60 61.958 14.749 59.824 1.00 0.00 H ATOM 1157 HZ2 LYS B 60 61.706 13.421 60.854 1.00 0.00 H ATOM 1158 HZ3 LYS B 60 61.387 14.996 61.406 1.00 0.00 H ATOM 1159 H LYS B 60 65.704 11.349 64.821 1.00 0.00 H ATOM 1160 N LYS B 61 67.423 10.077 62.323 1.00 9.84 N ATOM 1161 CA LYS B 61 68.493 9.523 61.547 1.00 11.55 C ATOM 1162 C LYS B 61 68.538 7.987 61.622 1.00 9.18 C ATOM 1163 O LYS B 61 68.759 7.284 60.617 1.00 10.37 O ATOM 1164 CB LYS B 61 69.829 10.143 62.010 1.00 17.20 C ATOM 1165 CG LYS B 61 71.113 9.591 61.561 1.00 21.61 C ATOM 1166 CD LYS B 61 72.346 10.240 62.189 1.00 28.47 C ATOM 1167 CE LYS B 61 73.571 9.307 62.087 1.00 41.90 C ATOM 1168 NZ LYS B 61 74.780 9.747 62.876 1.00 55.92 N ATOM 1169 HZ1 LYS B 61 75.090 10.682 62.541 1.00 0.00 H ATOM 1170 HZ2 LYS B 61 74.533 9.803 63.885 1.00 0.00 H ATOM 1171 HZ3 LYS B 61 75.548 9.058 62.744 1.00 0.00 H ATOM 1172 H LYS B 61 67.652 10.583 63.203 1.00 0.00 H ATOM 1173 N LYS B 62 68.416 7.439 62.866 1.00 9.41 N ATOM 1174 CA LYS B 62 68.833 6.052 63.149 1.00 9.95 C ATOM 1175 C LYS B 62 67.695 5.197 63.678 1.00 8.34 C ATOM 1176 O LYS B 62 67.852 3.945 63.768 1.00 9.42 O ATOM 1177 CB LYS B 62 69.911 6.038 64.299 1.00 15.24 C ATOM 1178 CG LYS B 62 71.189 6.790 64.121 1.00 19.01 C ATOM 1179 CD LYS B 62 72.002 6.442 65.382 1.00 22.76 C ATOM 1180 CE LYS B 62 73.320 7.109 65.291 1.00 27.27 C ATOM 1181 NZ LYS B 62 73.990 6.699 66.519 1.00 21.92 N ATOM 1182 HZ1 LYS B 62 73.437 7.022 67.339 1.00 0.00 H ATOM 1183 HZ2 LYS B 62 74.070 5.662 66.539 1.00 0.00 H ATOM 1184 HZ3 LYS B 62 74.940 7.122 66.552 1.00 0.00 H ATOM 1185 H LYS B 62 68.018 8.015 63.635 1.00 0.00 H ATOM 1186 N GLY B 63 66.561 5.762 64.048 1.00 8.11 N ATOM 1187 CA GLY B 63 65.440 5.053 64.662 1.00 8.45 C ATOM 1188 C GLY B 63 65.636 4.892 66.161 1.00 6.75 C ATOM 1189 O GLY B 63 66.764 4.864 66.699 1.00 7.47 O ATOM 1190 H GLY B 63 66.458 6.785 63.891 1.00 0.00 H ATOM 1191 N LYS B 64 64.526 4.761 66.830 1.00 7.49 N ATOM 1192 CA LYS B 64 64.571 4.625 68.318 1.00 7.70 C ATOM 1193 C LYS B 64 65.382 3.466 68.869 1.00 8.20 C ATOM 1194 O LYS B 64 66.124 3.595 69.804 1.00 8.38 O ATOM 1195 CB LYS B 64 63.145 4.579 68.822 1.00 8.18 C ATOM 1196 CG LYS B 64 62.902 4.509 70.304 1.00 12.54 C ATOM 1197 CD LYS B 64 61.522 5.052 70.741 1.00 16.95 C ATOM 1198 CE LYS B 64 60.513 5.145 69.593 1.00 24.00 C ATOM 1199 NZ LYS B 64 59.148 5.068 70.195 1.00 29.64 N ATOM 1200 HZ1 LYS B 64 59.044 4.165 70.701 1.00 0.00 H ATOM 1201 HZ2 LYS B 64 59.019 5.857 70.860 1.00 0.00 H ATOM 1202 HZ3 LYS B 64 58.434 5.128 69.441 1.00 0.00 H ATOM 1203 H LYS B 64 63.613 4.751 66.332 1.00 0.00 H ATOM 1204 N ARG B 65 65.241 2.311 68.228 1.00 9.89 N ATOM 1205 CA ARG B 65 65.936 1.133 68.710 1.00 10.18 C ATOM 1206 C ARG B 65 67.452 1.380 68.756 1.00 9.20 C ATOM 1207 O ARG B 65 68.160 1.092 69.743 1.00 9.92 O ATOM 1208 CB ARG B 65 65.607 -0.117 67.874 1.00 12.23 C ATOM 1209 CG ARG B 65 66.192 -1.435 68.342 1.00 18.62 C ATOM 1210 CD ARG B 65 65.356 -2.603 67.707 1.00 25.96 C ATOM 1211 NE ARG B 65 64.851 -3.591 68.686 1.00 45.83 N ATOM 1212 CZ ARG B 65 63.557 -3.806 68.959 1.00 48.10 C ATOM 1213 NH1 ARG B 65 62.602 -3.105 68.331 1.00 47.32 N ATOM 1214 NH2 ARG B 65 63.228 -4.662 69.859 1.00 83.84 N ATOM 1215 HE ARG B 65 65.553 -4.161 69.200 1.00 0.00 H ATOM 1216 HH12 ARG B 65 61.600 -3.279 68.550 1.00 0.00 H ATOM 1217 HH11 ARG B 65 62.863 -2.387 67.625 1.00 0.00 H ATOM 1218 HH22 ARG B 65 62.225 -4.831 70.073 1.00 0.00 H ATOM 1219 HH21 ARG B 65 63.965 -5.185 70.373 1.00 0.00 H ATOM 1220 H ARG B 65 64.635 2.252 67.385 1.00 0.00 H ATOM 1221 N ALA B 66 67.979 1.936 67.679 1.00 8.41 N ATOM 1222 CA ALA B 66 69.408 2.206 67.614 1.00 8.06 C ATOM 1223 C ALA B 66 69.796 3.307 68.565 1.00 7.22 C ATOM 1224 O ALA B 66 70.925 3.259 69.108 1.00 8.23 O ATOM 1225 CB ALA B 66 69.822 2.563 66.219 1.00 9.91 C ATOM 1226 H ALA B 66 67.369 2.182 66.873 1.00 0.00 H ATOM 1227 N VAL B 67 68.974 4.314 68.764 1.00 8.17 N ATOM 1228 CA VAL B 67 69.336 5.367 69.693 1.00 7.27 C ATOM 1229 C VAL B 67 69.368 4.816 71.117 1.00 6.86 C ATOM 1230 O VAL B 67 70.248 5.170 71.918 1.00 7.32 O ATOM 1231 CB VAL B 67 68.425 6.613 69.550 1.00 6.35 C ATOM 1232 CG1 VAL B 67 68.728 7.657 70.570 1.00 6.81 C ATOM 1233 CG2 VAL B 67 68.548 7.223 68.137 1.00 7.91 C ATOM 1234 H VAL B 67 68.067 4.355 68.257 1.00 0.00 H ATOM 1235 N ILE B 68 68.432 3.964 71.445 1.00 7.40 N ATOM 1236 CA ILE B 68 68.451 3.270 72.743 1.00 8.10 C ATOM 1237 C ILE B 68 69.764 2.533 72.927 1.00 7.82 C ATOM 1238 O ILE B 68 70.426 2.655 73.975 1.00 8.05 O ATOM 1239 CB ILE B 68 67.232 2.339 72.901 1.00 8.39 C ATOM 1240 CG1 ILE B 68 65.911 3.156 72.988 1.00 9.06 C ATOM 1241 CG2 ILE B 68 67.408 1.410 74.088 1.00 10.18 C ATOM 1242 CD1 ILE B 68 64.685 2.329 72.787 1.00 10.83 C ATOM 1243 H ILE B 68 67.659 3.773 70.776 1.00 0.00 H ATOM 1244 N ALA B 69 70.144 1.759 71.945 1.00 8.41 N ATOM 1245 CA ALA B 69 71.343 0.972 72.044 1.00 10.06 C ATOM 1246 C ALA B 69 72.563 1.876 72.224 1.00 8.78 C ATOM 1247 O ALA B 69 73.535 1.561 72.969 1.00 9.52 O ATOM 1248 CB ALA B 69 71.505 0.061 70.878 1.00 11.71 C ATOM 1249 H ALA B 69 69.570 1.712 71.079 1.00 0.00 H ATOM 1250 N TRP B 70 72.600 3.013 71.522 1.00 8.89 N ATOM 1251 CA TRP B 70 73.675 3.966 71.589 1.00 9.14 C ATOM 1252 C TRP B 70 73.729 4.656 72.962 1.00 7.11 C ATOM 1253 O TRP B 70 74.812 4.856 73.545 1.00 8.62 O ATOM 1254 CB TRP B 70 73.538 4.979 70.465 1.00 10.25 C ATOM 1255 CG TRP B 70 74.346 6.186 70.493 1.00 9.42 C ATOM 1256 CD1 TRP B 70 75.610 6.321 69.994 1.00 15.28 C ATOM 1257 CD2 TRP B 70 74.000 7.472 70.986 1.00 10.41 C ATOM 1258 NE1 TRP B 70 76.017 7.601 70.100 1.00 16.96 N ATOM 1259 CE2 TRP B 70 75.092 8.322 70.783 1.00 14.34 C ATOM 1260 CE3 TRP B 70 72.829 7.995 71.576 1.00 12.07 C ATOM 1261 CZ2 TRP B 70 75.043 9.681 71.094 1.00 17.39 C ATOM 1262 CZ3 TRP B 70 72.772 9.337 71.871 1.00 14.94 C ATOM 1263 CH2 TRP B 70 73.874 10.150 71.669 1.00 16.66 C ATOM 1264 HE1 TRP B 70 76.906 7.980 69.716 1.00 0.00 H ATOM 1265 H TRP B 70 71.802 3.221 70.888 1.00 0.00 H TER 1266 TRP B 70 HETATM 1267 O HOH 1 46.406 2.514 82.024 1.00 8.30 O HETATM 1268 O HOH 2 51.148 17.519 81.504 1.00 8.35 O HETATM 1269 O HOH 3 45.723 0.311 80.612 1.00 11.35 O HETATM 1270 O HOH 4 46.988 4.173 79.888 1.00 16.55 O HETATM 1271 O HOH 5 53.923 -7.297 88.883 1.00 14.51 O HETATM 1272 O HOH 6 52.456 3.481 76.291 1.00 19.01 O HETATM 1273 O HOH 7 52.126 15.626 79.802 1.00 9.89 O HETATM 1274 O HOH 8 47.701 6.718 79.598 1.00 13.19 O HETATM 1275 O HOH 9 48.703 12.907 79.868 1.00 13.34 O HETATM 1276 O HOH 10 50.404 15.011 77.837 1.00 26.90 O HETATM 1277 O HOH 11 56.817 -6.965 87.863 1.00 16.57 O HETATM 1278 O HOH 12 50.657 19.534 79.682 1.00 11.59 O HETATM 1279 O HOH 13 51.513 10.732 76.379 1.00 15.59 O HETATM 1280 O HOH 14 49.728 10.570 78.316 1.00 15.37 O HETATM 1281 O HOH 15 47.975 19.068 80.331 1.00 23.36 O HETATM 1282 O HOH 16 61.399 -2.051 83.220 1.00 11.99 O HETATM 1283 O HOH 17 62.221 -4.093 87.589 1.00 16.00 O HETATM 1284 O HOH 18 63.461 -0.982 84.540 1.00 14.42 O HETATM 1285 O HOH 19 56.079 13.192 79.673 1.00 6.53 O HETATM 1286 O HOH 20 47.687 -3.015 86.780 1.00 8.54 O HETATM 1287 O HOH 21 50.505 -4.990 90.405 1.00 8.72 O HETATM 1288 O HOH 22 44.477 3.393 83.694 1.00 12.48 O HETATM 1289 O HOH 23 45.525 6.693 86.745 1.00 6.50 O HETATM 1290 O HOH 24 49.771 4.091 75.592 1.00 18.84 O HETATM 1291 O HOH 25 66.816 3.632 86.420 1.00 6.76 O HETATM 1292 O HOH 26 65.318 0.322 88.024 1.00 10.48 O HETATM 1293 O HOH 27 66.606 0.960 85.535 1.00 11.25 O HETATM 1294 O HOH 28 43.311 7.571 88.222 1.00 5.64 O HETATM 1295 O HOH 29 54.080 -6.109 79.366 1.00 7.40 O HETATM 1296 O HOH 30 36.626 3.017 87.158 1.00 8.58 O HETATM 1297 O HOH 31 61.018 4.073 102.073 1.00 8.43 O HETATM 1298 O HOH 32 63.108 -2.520 93.631 1.00 7.95 O HETATM 1299 O HOH 33 46.741 17.615 85.420 1.00 8.26 O HETATM 1300 O HOH 34 58.896 -1.561 98.425 1.00 11.15 O HETATM 1301 O HOH 35 60.694 1.427 79.234 1.00 12.03 O HETATM 1302 O HOH 36 42.980 4.132 86.360 1.00 10.35 O HETATM 1303 O HOH 37 55.119 -2.399 76.917 1.00 10.59 O HETATM 1304 O HOH 38 42.723 -0.688 90.110 1.00 10.94 O HETATM 1305 O HOH 39 39.070 3.512 92.197 1.00 14.85 O HETATM 1306 O HOH 40 49.722 -2.616 80.554 1.00 15.14 O HETATM 1307 O HOH 41 46.273 -2.917 91.265 1.00 19.40 O HETATM 1308 O HOH 42 56.596 7.291 105.094 1.00 12.70 O HETATM 1309 O HOH 43 58.090 -0.327 77.048 1.00 11.97 O HETATM 1310 O HOH 44 50.379 22.163 90.034 1.00 14.53 O HETATM 1311 O HOH 45 60.603 15.467 88.452 1.00 13.43 O HETATM 1312 O HOH 46 47.786 4.610 97.751 1.00 14.59 O HETATM 1313 O HOH 47 61.645 -2.844 80.582 1.00 16.59 O HETATM 1314 O HOH 48 41.980 0.329 86.226 1.00 17.99 O HETATM 1315 O HOH 49 46.344 23.828 86.756 1.00 11.54 O HETATM 1316 O HOH 50 64.120 -3.316 96.069 1.00 13.38 O HETATM 1317 O HOH 51 52.998 11.664 101.134 1.00 15.70 O HETATM 1318 O HOH 52 59.576 -3.517 96.477 1.00 17.57 O HETATM 1319 O HOH 53 59.924 17.473 94.252 1.00 19.28 O HETATM 1320 O HOH 54 47.181 19.829 83.870 1.00 13.85 O HETATM 1321 O HOH 55 54.721 21.935 89.901 1.00 21.98 O HETATM 1322 O HOH 56 41.834 0.478 92.456 1.00 16.34 O HETATM 1323 O HOH 57 46.932 11.364 99.002 1.00 14.99 O HETATM 1324 O HOH 58 41.388 11.348 93.668 1.00 20.83 O HETATM 1325 O HOH 59 44.947 4.472 97.713 1.00 19.05 O HETATM 1326 O HOH 60 45.263 15.280 91.625 1.00 17.71 O HETATM 1327 O HOH 61 56.213 -2.388 99.042 1.00 20.15 O HETATM 1328 O HOH 62 49.958 -1.835 77.858 1.00 20.84 O HETATM 1329 O HOH 63 49.167 18.923 94.404 1.00 20.49 O HETATM 1330 O HOH 64 43.817 1.436 94.048 1.00 19.71 O HETATM 1331 O HOH 65 43.216 3.974 94.372 1.00 18.23 O HETATM 1332 O HOH 66 54.069 8.917 106.884 1.00 19.23 O HETATM 1333 O HOH 67 53.842 1.478 97.397 1.00 22.29 O HETATM 1334 O HOH 68 63.168 15.102 89.455 1.00 18.01 O HETATM 1335 O HOH 69 48.789 6.227 103.270 1.00 22.24 O HETATM 1336 O HOH 70 56.466 19.107 88.967 1.00 24.08 O HETATM 1337 O HOH 71 38.425 0.001 89.624 1.00 20.58 O HETATM 1338 O HOH 72 55.691 -4.801 97.563 1.00 22.74 O HETATM 1339 O HOH 73 62.166 -4.246 97.754 1.00 26.27 O HETATM 1340 O HOH 74 39.723 1.582 87.464 1.00 20.16 O HETATM 1341 O HOH 75 52.628 11.156 107.376 1.00 25.74 O HETATM 1342 O HOH 76 50.044 -2.681 94.178 1.00 27.12 O HETATM 1343 O HOH 77 59.354 19.778 95.694 1.00 26.44 O HETATM 1344 O HOH 78 41.132 11.426 90.059 1.00 16.95 O HETATM 1345 O HOH 79 57.512 -4.663 95.289 1.00 25.21 O HETATM 1346 O HOH 80 60.182 -7.893 89.554 1.00 26.34 O HETATM 1347 O HOH 81 54.406 11.724 103.408 1.00 27.39 O HETATM 1348 O HOH 82 47.409 14.852 95.784 1.00 19.87 O HETATM 1349 O HOH 83 51.247 -1.076 76.100 1.00 25.21 O HETATM 1350 O HOH 84 46.454 14.031 98.170 1.00 21.23 O HETATM 1351 O HOH 85 45.477 14.992 93.795 1.00 29.35 O HETATM 1352 O HOH 86 52.189 17.048 96.712 1.00 27.71 O HETATM 1353 O HOH 87 59.446 17.822 89.656 1.00 29.62 O HETATM 1354 O HOH 88 39.112 9.965 94.299 1.00 36.10 O HETATM 1355 O HOH 89 61.248 -1.968 99.851 1.00 22.87 O HETATM 1356 O HOH 90 69.881 4.989 94.030 1.00 63.78 O HETATM 1357 O HOH 91 63.363 -0.243 99.605 1.00 25.54 O HETATM 1358 O HOH 92 48.386 11.024 101.423 1.00 23.34 O HETATM 1359 O HOH 93 67.507 7.304 96.055 1.00 34.35 O HETATM 1360 O HOH 94 52.786 -4.768 96.558 1.00 31.83 O HETATM 1361 O HOH 95 38.183 10.157 91.378 1.00 29.68 O HETATM 1362 O HOH 96 45.367 -0.275 95.656 1.00 35.00 O HETATM 1363 O HOH 97 49.583 5.613 105.826 1.00 33.87 O HETATM 1364 O HOH 98 44.220 11.605 99.531 1.00 36.95 O HETATM 1365 O HOH 99 52.151 19.463 97.169 1.00 37.06 O HETATM 1366 O HOH 100 61.167 16.147 95.890 1.00 32.66 O HETATM 1367 O HOH 101 52.829 2.694 107.529 1.00 33.80 O HETATM 1368 O HOH 102 67.051 6.162 102.137 1.00 72.82 O HETATM 1369 O HOH 103 71.309 7.414 93.991 1.00 32.98 O HETATM 1370 O HOH 104 52.943 0.723 75.885 1.00 38.54 O HETATM 1371 O HOH 105 51.897 -2.646 98.235 1.00 50.56 O HETATM 1372 O HOH 106 50.516 8.948 74.467 1.00 37.64 O HETATM 1373 O HOH 107 54.892 -7.334 93.839 1.00 31.12 O HETATM 1374 O HOH 108 70.654 1.236 102.199 1.00 56.73 O HETATM 1375 O HOH 109 53.726 5.383 74.552 1.00 43.32 O HETATM 1376 O HOH 110 48.232 0.002 96.240 1.00 40.59 O HETATM 1377 O HOH 111 39.771 7.922 96.056 1.00 64.12 O HETATM 1378 O HOH 112 61.064 18.578 91.924 1.00 38.83 O HETATM 1379 O HOH 113 52.773 22.903 92.288 1.00 42.99 O HETATM 1380 O HOH 114 64.439 11.400 99.690 1.00 33.68 O HETATM 1381 O HOH 115 54.623 17.180 99.159 1.00 33.54 O HETATM 1382 O HOH 116 65.545 12.441 93.285 1.00 38.83 O HETATM 1383 O HOH 117 65.317 6.253 96.670 1.00 55.65 O HETATM 1384 O HOH 118 64.600 -7.929 97.785 1.00 35.33 O HETATM 1385 O HOH 119 42.382 13.263 95.375 1.00 50.20 O HETATM 1386 O HOH 120 42.726 10.388 97.343 1.00 30.80 O HETATM 1387 O HOH 121 63.649 0.195 102.310 1.00 36.45 O HETATM 1388 O HOH 122 62.896 -9.658 94.602 1.00 35.34 O HETATM 1389 O HOH 123 50.131 21.162 95.565 1.00 36.74 O HETATM 1390 O HOH 124 69.993 6.485 95.925 1.00 51.57 O HETATM 1391 O HOH 125 40.933 3.430 94.487 1.00 44.52 O HETATM 1392 O HOH 126 48.865 21.346 93.061 1.00 62.07 O HETATM 1393 O HOH 127 40.056 5.883 101.442 1.00 59.63 O HETATM 1394 O HOH 128 52.706 13.026 105.354 1.00 41.34 O HETATM 1395 O HOH 129 46.977 -0.907 76.249 1.00 41.23 O HETATM 1396 O HOH 130 60.182 14.382 97.089 1.00 37.92 O HETATM 1397 O HOH 131 57.109 -6.883 93.946 1.00 38.67 O HETATM 1398 O HOH 132 68.815 8.361 94.243 1.00 51.99 O HETATM 1399 O HOH 133 50.416 12.634 102.179 1.00 35.18 O HETATM 1400 O HOH 134 50.022 -0.331 99.315 1.00 90.36 O HETATM 1401 O HOH 135 44.065 10.928 102.331 1.00 51.77 O HETATM 1402 O HOH 136 61.968 11.042 93.923 1.00 28.30 O HETATM 1403 O HOH 137 68.528 6.462 92.971 1.00 25.18 O HETATM 1404 O HOH 138 51.202 5.566 107.688 1.00 43.16 O HETATM 1405 O HOH 139 54.084 9.906 76.955 1.00 7.82 O HETATM 1406 O HOH 140 53.835 14.358 76.337 1.00 15.86 O HETATM 1407 O HOH 141 80.155 9.190 78.227 1.00 17.45 O HETATM 1408 O HOH 142 52.398 16.513 73.941 1.00 31.05 O HETATM 1409 O HOH 143 81.053 16.717 78.754 1.00 17.62 O HETATM 1410 O HOH 144 51.292 13.413 76.087 1.00 25.41 O HETATM 1411 O HOH 145 78.386 0.697 77.910 1.00 19.20 O HETATM 1412 O HOH 146 78.582 7.030 81.651 1.00 9.62 O HETATM 1413 O HOH 147 79.616 14.453 77.694 1.00 24.86 O HETATM 1414 O HOH 148 78.512 20.617 80.480 1.00 13.82 O HETATM 1415 O HOH 149 76.525 23.034 77.855 1.00 23.74 O HETATM 1416 O HOH 150 55.537 12.426 77.107 1.00 9.77 O HETATM 1417 O HOH 151 56.739 15.853 79.731 1.00 6.64 O HETATM 1418 O HOH 152 54.343 16.705 78.804 1.00 18.76 O HETATM 1419 O HOH 153 59.540 21.041 75.765 1.00 8.19 O HETATM 1420 O HOH 154 77.520 6.208 84.109 1.00 9.87 O HETATM 1421 O HOH 155 74.611 6.917 85.252 1.00 12.86 O HETATM 1422 O HOH 156 71.768 4.249 86.427 1.00 9.41 O HETATM 1423 O HOH 157 73.707 3.513 84.697 1.00 11.77 O HETATM 1424 O HOH 158 75.466 1.332 83.508 1.00 14.98 O HETATM 1425 O HOH 159 64.203 24.439 83.462 1.00 14.61 O HETATM 1426 O HOH 160 74.935 -0.249 79.278 1.00 21.67 O HETATM 1427 O HOH 161 51.335 13.192 72.511 1.00 30.60 O HETATM 1428 O HOH 162 81.808 2.535 73.368 1.00 40.25 O HETATM 1429 O HOH 163 81.735 -0.034 74.551 1.00 35.06 O HETATM 1430 O HOH 164 74.308 5.562 82.843 1.00 15.96 O HETATM 1431 O HOH 165 65.940 -1.091 83.885 1.00 11.84 O HETATM 1432 O HOH 166 66.609 -1.509 81.258 1.00 9.94 O HETATM 1433 O HOH 167 69.136 -2.507 81.258 1.00 25.40 O HETATM 1434 O HOH 168 70.447 -1.519 79.347 1.00 24.59 O HETATM 1435 O HOH 169 72.493 -0.055 79.794 1.00 27.32 O HETATM 1436 O HOH 170 72.569 0.168 82.750 1.00 29.61 O HETATM 1437 O HOH 171 71.381 -2.561 77.234 1.00 25.95 O HETATM 1438 O HOH 172 67.486 -1.114 71.416 1.00 16.50 O HETATM 1439 O HOH 173 68.816 -2.001 73.655 1.00 22.14 O HETATM 1440 O HOH 174 76.027 12.529 88.505 1.00 7.53 O HETATM 1441 O HOH 175 75.444 17.606 82.531 1.00 7.54 O HETATM 1442 O HOH 176 66.721 1.818 65.066 1.00 11.66 O HETATM 1443 O HOH 177 55.714 8.383 72.663 1.00 11.38 O HETATM 1444 O HOH 178 74.274 20.853 77.517 1.00 11.59 O HETATM 1445 O HOH 179 76.031 19.996 81.388 1.00 13.31 O HETATM 1446 O HOH 180 74.860 19.438 69.886 1.00 11.55 O HETATM 1447 O HOH 181 62.063 5.116 65.379 1.00 13.46 O HETATM 1448 O HOH 182 73.974 21.338 80.215 1.00 12.89 O HETATM 1449 O HOH 183 65.096 21.838 82.800 1.00 15.22 O HETATM 1450 O HOH 184 64.199 19.812 84.464 1.00 13.42 O HETATM 1451 O HOH 185 62.647 12.568 65.487 1.00 13.81 O HETATM 1452 O HOH 186 71.781 14.951 67.282 1.00 13.69 O HETATM 1453 O HOH 187 65.896 14.397 88.471 1.00 14.68 O HETATM 1454 O HOH 188 73.083 2.045 68.012 1.00 14.28 O HETATM 1455 O HOH 189 63.834 -1.470 77.515 1.00 13.52 O HETATM 1456 O HOH 190 75.996 14.923 89.920 1.00 13.03 O HETATM 1457 O HOH 191 69.205 0.365 86.386 1.00 12.68 O HETATM 1458 O HOH 192 71.347 21.613 76.389 1.00 15.76 O HETATM 1459 O HOH 193 69.931 1.900 76.584 1.00 16.55 O HETATM 1460 O HOH 194 60.532 16.874 86.054 1.00 13.40 O HETATM 1461 O HOH 195 71.200 19.132 77.931 1.00 15.31 O HETATM 1462 O HOH 196 65.662 18.352 66.261 1.00 14.28 O HETATM 1463 O HOH 197 54.690 7.790 75.169 1.00 14.15 O HETATM 1464 O HOH 198 73.053 18.640 83.541 1.00 16.49 O HETATM 1465 O HOH 199 76.878 17.432 84.922 1.00 13.22 O HETATM 1466 O HOH 200 56.196 18.581 86.340 1.00 17.43 O HETATM 1467 O HOH 201 53.699 9.283 70.923 1.00 19.74 O HETATM 1468 O HOH 202 72.384 8.111 68.369 1.00 18.11 O HETATM 1469 O HOH 203 63.813 22.131 73.776 1.00 16.43 O HETATM 1470 O HOH 204 68.579 25.781 73.052 1.00 19.07 O HETATM 1471 O HOH 205 57.162 2.225 73.356 1.00 21.18 O HETATM 1472 O HOH 206 61.775 10.499 63.902 1.00 17.18 O HETATM 1473 O HOH 207 57.271 18.561 70.742 1.00 18.79 O HETATM 1474 O HOH 208 68.430 23.168 70.088 1.00 16.94 O HETATM 1475 O HOH 209 60.423 23.031 85.145 1.00 18.69 O HETATM 1476 O HOH 210 58.235 16.726 84.514 1.00 18.17 O HETATM 1477 O HOH 211 72.391 24.634 76.201 1.00 19.91 O HETATM 1478 O HOH 212 73.100 12.702 88.408 1.00 17.49 O HETATM 1479 O HOH 213 64.369 -2.455 75.088 1.00 17.52 O HETATM 1480 O HOH 214 56.601 6.515 71.063 1.00 21.01 O HETATM 1481 O HOH 215 66.888 -3.589 75.078 1.00 20.99 O HETATM 1482 O HOH 216 63.717 19.961 67.327 1.00 19.25 O HETATM 1483 O HOH 217 70.339 8.337 58.506 1.00 20.60 O HETATM 1484 O HOH 218 66.986 23.376 76.401 1.00 19.74 O HETATM 1485 O HOH 219 73.140 17.280 66.835 1.00 17.62 O HETATM 1486 O HOH 220 71.657 17.262 85.503 1.00 18.73 O HETATM 1487 O HOH 221 69.382 2.747 61.926 1.00 21.80 O HETATM 1488 O HOH 222 68.062 -0.605 64.956 1.00 19.08 O HETATM 1489 O HOH 223 71.880 16.931 90.050 1.00 20.68 O HETATM 1490 O HOH 224 75.266 1.528 69.736 1.00 19.26 O HETATM 1491 O HOH 225 71.750 20.221 81.163 1.00 24.25 O HETATM 1492 O HOH 226 69.049 22.217 67.562 1.00 22.81 O HETATM 1493 O HOH 227 62.853 19.912 69.934 1.00 18.31 O HETATM 1494 O HOH 228 68.427 13.837 61.927 1.00 19.17 O HETATM 1495 O HOH 229 74.902 23.431 67.574 1.00 19.00 O HETATM 1496 O HOH 230 64.868 -3.041 79.575 1.00 22.29 O HETATM 1497 O HOH 231 68.575 20.915 77.091 1.00 27.42 O HETATM 1498 O HOH 232 65.488 22.389 80.129 1.00 19.81 O HETATM 1499 O HOH 233 60.759 12.434 67.647 1.00 25.60 O HETATM 1500 O HOH 234 73.969 -1.113 73.399 1.00 25.66 O HETATM 1501 O HOH 235 64.768 -1.500 72.337 1.00 24.16 O HETATM 1502 O HOH 236 72.340 -0.315 66.929 1.00 26.41 O HETATM 1503 O HOH 237 71.016 -0.899 84.957 1.00 28.63 O HETATM 1504 O HOH 238 64.742 16.593 64.154 1.00 20.24 O HETATM 1505 O HOH 239 62.301 21.248 86.016 1.00 22.29 O HETATM 1506 O HOH 240 56.155 0.228 75.038 1.00 21.06 O HETATM 1507 O HOH 241 60.041 19.566 86.949 1.00 18.73 O HETATM 1508 O HOH 242 65.917 23.748 69.779 1.00 26.87 O HETATM 1509 O HOH 243 71.245 12.418 90.012 1.00 27.87 O HETATM 1510 O HOH 244 74.209 19.811 86.090 1.00 22.28 O HETATM 1511 O HOH 245 69.781 -1.212 67.042 1.00 28.70 O HETATM 1512 O HOH 246 60.151 20.159 69.742 1.00 29.39 O HETATM 1513 O HOH 247 69.988 21.920 82.098 1.00 31.40 O HETATM 1514 O HOH 248 64.203 22.187 71.139 1.00 29.88 O HETATM 1515 O HOH 249 69.762 25.454 70.683 1.00 20.99 O HETATM 1516 O HOH 250 74.035 29.558 70.815 1.00 29.43 O HETATM 1517 O HOH 251 74.395 3.897 66.496 1.00 28.37 O HETATM 1518 O HOH 252 61.943 14.968 64.300 1.00 30.82 O HETATM 1519 O HOH 253 58.115 19.731 85.144 1.00 24.85 O HETATM 1520 O HOH 254 67.880 -4.297 77.383 1.00 29.69 O HETATM 1521 O HOH 255 68.092 21.881 79.233 1.00 25.60 O HETATM 1522 O HOH 256 66.400 17.032 88.513 1.00 25.88 O HETATM 1523 O HOH 257 70.261 -0.764 75.499 1.00 25.73 O HETATM 1524 O HOH 258 59.769 5.420 66.932 1.00 26.76 O HETATM 1525 O HOH 259 76.139 -1.917 77.689 1.00 30.02 O HETATM 1526 O HOH 260 55.286 4.156 72.711 1.00 37.39 O HETATM 1527 O HOH 261 70.381 14.686 91.342 1.00 39.16 O HETATM 1528 O HOH 262 60.900 1.493 67.690 1.00 30.34 O HETATM 1529 O HOH 263 73.381 -2.426 68.772 1.00 67.79 O HETATM 1530 O HOH 264 67.486 13.266 90.490 1.00 29.26 O HETATM 1531 O HOH 265 67.802 22.178 83.624 1.00 32.00 O HETATM 1532 O HOH 266 61.584 19.740 65.652 1.00 34.33 O HETATM 1533 O HOH 267 58.967 15.430 69.243 1.00 62.24 O HETATM 1534 O HOH 268 71.968 3.782 62.018 1.00 33.01 O HETATM 1535 O HOH 269 70.356 24.907 66.769 1.00 40.11 O HETATM 1536 O HOH 270 66.493 16.066 62.023 1.00 28.64 O HETATM 1537 O HOH 271 76.121 -1.744 75.232 1.00 39.01 O HETATM 1538 O HOH 272 68.759 -2.934 69.477 1.00 37.11 O HETATM 1539 O HOH 273 75.240 -1.182 70.564 1.00 43.46 O HETATM 1540 O HOH 274 62.204 -5.377 71.910 1.00 43.78 O HETATM 1541 O HOH 275 66.301 18.958 86.235 1.00 42.28 O HETATM 1542 O HOH 276 69.405 19.120 86.022 1.00 41.91 O HETATM 1543 O HOH 277 81.767 6.607 74.868 1.00 30.29 O HETATM 1544 O HOH 278 80.734 -2.845 74.364 1.00 36.54 O HETATM 1545 O HOH 279 66.328 -2.715 64.955 1.00 47.32 O HETATM 1546 O HOH 280 56.223 11.744 67.306 1.00 34.51 O HETATM 1547 O HOH 281 61.521 1.851 71.045 1.00 38.62 O HETATM 1548 O HOH 282 73.631 19.017 91.390 1.00 35.58 O HETATM 1549 O HOH 283 70.128 19.109 88.881 1.00 44.53 O HETATM 1550 O HOH 284 67.899 12.357 59.549 1.00 30.07 O HETATM 1551 O HOH 285 77.097 3.154 69.912 1.00 45.12 O HETATM 1552 O HOH 286 56.220 16.440 69.072 1.00 36.39 O HETATM 1553 O HOH 287 64.309 17.980 88.097 1.00 31.95 O HETATM 1554 O HOH 288 62.073 -0.615 71.721 1.00 38.17 O HETATM 1555 O HOH 289 75.518 12.779 68.034 1.00 47.21 O HETATM 1556 O HOH 290 53.458 16.248 69.533 1.00 36.19 O HETATM 1557 O HOH 291 80.518 10.228 74.265 1.00 45.65 O HETATM 1558 O HOH 292 57.602 -1.240 72.293 1.00 37.54 O HETATM 1559 O HOH 293 79.207 13.497 72.287 1.00 80.54 O HETATM 1560 O HOH 294 67.828 18.511 61.578 1.00 77.40 O HETATM 1561 O HOH 295 66.558 20.196 64.589 1.00 54.07 O HETATM 1562 O HOH 296 73.284 13.121 64.087 1.00 58.88 O HETATM 1563 O HOH 297 53.510 13.377 69.352 1.00 38.70 O HETATM 1564 O HOH 298 61.142 -6.795 70.117 1.00 43.97 O HETATM 1565 O HOH 299 59.110 21.318 72.699 1.00 27.86 O HETATM 1566 O HOH 300 72.576 0.752 63.862 1.00 74.04 O HETATM 1567 O HOH 301 80.544 12.771 75.615 1.00 35.97 O HETATM 1568 O HOH 302 74.725 9.866 65.545 1.00 37.49 O HETATM 1569 O HOH 303 80.727 8.490 76.028 1.00 35.81 O HETATM 1570 O HOH 304 64.590 1.395 63.471 1.00 20.51 O HETATM 1571 O HOH 305 63.231 1.510 65.984 1.00 23.86 O HETATM 1572 C1 CIT A 306 47.217 21.562 89.218 1.00 0.04 C HETATM 1573 O1 CIT A 306 47.772 20.829 90.068 1.00 -0.57 O HETATM 1574 O2 CIT A 306 47.494 22.803 88.984 1.00 -0.57 O HETATM 1575 C2 CIT A 306 46.190 20.867 88.365 1.00 0.04 C HETATM 1576 C3 CIT A 306 45.451 19.687 88.973 1.00 0.13 C HETATM 1577 O7 CIT A 306 44.862 19.977 90.291 1.00 -0.38 O HETATM 1578 H3 CIT A 306 44.417 19.203 90.615 1.00 0.21 H HETATM 1579 C4 CIT A 306 44.359 19.368 87.955 1.00 0.04 C HETATM 1580 C5 CIT A 306 43.578 18.087 88.283 1.00 0.04 C HETATM 1581 O3 CIT A 306 43.781 17.492 89.392 1.00 -0.57 O HETATM 1582 O4 CIT A 306 42.728 17.726 87.386 1.00 -0.57 O HETATM 1583 H4 CIT A 306 44.827 19.248 86.967 1.00 0.05 H HETATM 1584 H5 CIT A 306 43.652 20.210 87.926 1.00 0.05 H HETATM 1585 C6 CIT A 306 46.360 18.496 89.119 1.00 0.08 C HETATM 1586 O5 CIT A 306 46.470 18.090 90.271 1.00 -0.54 O HETATM 1587 O6 CIT A 306 46.890 17.971 88.162 1.00 -0.54 O HETATM 1588 H1 CIT A 306 46.703 20.504 87.463 1.00 0.05 H HETATM 1589 H2 CIT A 306 45.436 21.616 88.082 1.00 0.05 H CONECT 1572 1573 1574 1575 CONECT 1573 1572 CONECT 1574 1572 CONECT 1575 1572 1576 1588 1589 CONECT 1576 1575 1577 1579 1585 CONECT 1577 1576 1578 CONECT 1578 1577 CONECT 1579 1576 1580 1583 1584 CONECT 1580 1579 1581 1582 CONECT 1581 1580 CONECT 1582 1580 CONECT 1583 1579 CONECT 1584 1579 CONECT 1585 1576 1586 1587 CONECT 1586 1585 CONECT 1587 1585 CONECT 1588 1575 CONECT 1589 1575 MASTER 0 0 0 0 0 0 0 0 1587 2 18 12 END
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Structure:
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Related entries of code: 4rgd
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
No similar entries are found!
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
1i2s
RCSB PDB
PDBbind
CIT
1o4l
RCSB PDB
PDBbind
CIT
1rq2
RCSB PDB
PDBbind
CIT
2c4v
RCSB PDB
PDBbind
CIT
2fw6
RCSB PDB
PDBbind
CIT
2fwp
RCSB PDB
PDBbind
CIT
2qpq
RCSB PDB
PDBbind
CIT
3itc
RCSB PDB
PDBbind
CIT
3kgq
RCSB PDB
PDBbind
CIT
4aci
RCSB PDB
PDBbind
CIT
4eu3
RCSB PDB
PDBbind
CIT
4o61
RCSB PDB
PDBbind
CIT
4oi6
RCSB PDB
PDBbind
CIT
6knh
RCSB PDB
PDBbind
CIT
5go2
RCSB PDB
PDBbind
CIT
Entry Information
PDB ID
4rgd
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Bacteriocin AS-48 G13K/L40K mutant
Ligand Name
CIT
EC.Number
E.C.-.-.-.-
Resolution
1.2(Å)
Affinity (Kd/Ki/IC50)
Kd=113.9uM
Release Year
2015
Protein/NA Sequence
Check fasta file
Primary Reference
(2015) J.Struct.Biol. Vol. 190: pp. 162-172
Ligand Properties
Formula
C
6
H
8
O
7
Molecular Weight
192.124
Exact Mass
192.027
No. of atoms
21
No. of bonds
20
Polar Surface Area
132.13
LOGP Value
1.76 (
Computed with XLOGP3
)
-1.25 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 7
No. of Rotatable Bonds: 3
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 0
Canonical SMILES
OC(=O)C(CC(=O)O)(CC(=O)O)O
InChI String
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Links to External Databases
RCSB PDB
The mother database
PDBsum
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Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q47765
Entrez Gene ID
No matched NCBI Entrez Gene ID found!
ASD
Information of known allosteric effects of PDB entries
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times since Nov 2007.
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