Browse entries in the PDBbind-CN Database
HEADER 6MJ7_COMPLEX COMPND 6MJ7_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 54 GLY SER ASN MET VAL HIS PRO ASN VAL ILE CYS ASP GLY SEQRES 2 A 54 CYS ASN GLY PRO VAL VAL GLY THR ARG TYR LYS CYS SER SEQRES 3 A 54 VAL CYS PRO ASP TYR ASP LEU CYS SER VAL CYS GLU GLY SEQRES 4 A 54 LYS GLY LEU HIS ARG GLY HIS THR LYS LEU ALA PHE PRO SEQRES 5 A 54 SER PRO HET ZN A 1 1 HET ZN A 2 1 HET ARG A 164 27 ATOM 1 N GLY A 118 -1.594 2.861 26.622 1.00 28.13 N ATOM 2 CA GLY A 118 -0.369 2.119 26.399 1.00 23.61 C ATOM 3 C GLY A 118 0.411 2.560 25.176 1.00 14.62 C ATOM 4 O GLY A 118 -0.158 3.018 24.184 1.00 13.74 O ATOM 5 HN3 GLY A 118 -2.222 2.746 25.801 1.00 0.00 H ATOM 6 HN2 GLY A 118 -1.369 3.868 26.750 1.00 0.00 H ATOM 7 HN1 GLY A 118 -2.067 2.499 27.475 1.00 0.00 H ATOM 8 N SER A 119 1.731 2.411 25.253 1.00 12.18 N ATOM 9 CA SER A 119 2.632 2.752 24.162 1.00 12.59 C ATOM 10 C SER A 119 2.765 1.643 23.128 1.00 10.13 C ATOM 11 O SER A 119 3.424 1.846 22.103 1.00 9.90 O ATOM 12 CB SER A 119 4.018 3.092 24.719 1.00 12.76 C ATOM 13 OG SER A 119 4.463 2.094 25.621 1.00 14.74 O ATOM 14 HG SER A 119 3.826 2.025 26.375 1.00 0.00 H ATOM 15 H SER A 119 2.137 2.034 26.133 1.00 0.00 H ATOM 16 N ASN A 120 2.160 0.483 23.370 1.00 9.55 N ATOM 17 CA ASN A 120 2.271 -0.644 22.457 1.00 8.90 C ATOM 18 C ASN A 120 0.914 -0.980 21.853 1.00 9.35 C ATOM 19 O ASN A 120 0.469 -2.131 21.911 1.00 10.28 O ATOM 20 CB ASN A 120 2.853 -1.850 23.195 1.00 10.04 C ATOM 21 CG ASN A 120 3.311 -2.937 22.255 1.00 11.86 C ATOM 22 OD1 ASN A 120 3.559 -2.697 21.073 1.00 13.20 O ATOM 23 ND2 ASN A 120 3.430 -4.153 22.779 1.00 17.57 N ATOM 24 HD22 ASN A 120 3.210 -4.310 23.783 1.00 0.00 H ATOM 25 HD21 ASN A 120 3.743 -4.947 22.185 1.00 0.00 H ATOM 26 H ASN A 120 1.592 0.379 24.235 1.00 0.00 H ATOM 27 N MET A 121 0.253 0.010 21.269 1.00 8.90 N ATOM 28 CA MET A 121 -1.066 -0.150 20.670 1.00 9.45 C ATOM 29 C MET A 121 -1.028 0.277 19.204 1.00 8.22 C ATOM 30 O MET A 121 -0.013 0.750 18.692 1.00 7.29 O ATOM 31 CB MET A 121 -2.122 0.645 21.446 1.00 8.94 C ATOM 32 CG MET A 121 -2.187 0.291 22.926 1.00 13.05 C ATOM 33 SD MET A 121 -2.673 -1.422 23.234 1.00 12.51 S ATOM 34 CE MET A 121 -4.453 -1.289 23.240 1.00 12.59 C ATOM 35 H MET A 121 0.699 0.949 21.237 1.00 0.00 H ATOM 36 N VAL A 122 -2.159 0.107 18.521 1.00 8.29 N ATOM 37 CA VAL A 122 -2.234 0.464 17.110 1.00 8.19 C ATOM 38 C VAL A 122 -2.203 1.981 16.959 1.00 7.63 C ATOM 39 O VAL A 122 -2.700 2.735 17.812 1.00 9.80 O ATOM 40 CB VAL A 122 -3.491 -0.146 16.455 1.00 9.83 C ATOM 41 CG1 VAL A 122 -4.737 0.527 16.984 1.00 14.45 C ATOM 42 CG2 VAL A 122 -3.439 -0.042 14.930 1.00 10.89 C ATOM 43 H VAL A 122 -2.996 -0.284 18.999 1.00 0.00 H ATOM 44 N HIS A 123 -1.574 2.434 15.878 1.00 7.73 N ATOM 45 CA HIS A 123 -1.661 3.822 15.454 1.00 7.53 C ATOM 46 C HIS A 123 -2.828 3.930 14.480 1.00 9.13 C ATOM 47 O HIS A 123 -2.753 3.356 13.385 1.00 10.10 O ATOM 48 CB HIS A 123 -0.377 4.231 14.758 1.00 7.14 C ATOM 49 CG HIS A 123 0.793 4.361 15.683 1.00 6.06 C ATOM 50 ND1 HIS A 123 1.320 5.583 16.047 1.00 7.86 N ATOM 51 CD2 HIS A 123 1.541 3.422 16.307 1.00 6.78 C ATOM 52 CE1 HIS A 123 2.342 5.387 16.861 1.00 8.33 C ATOM 53 NE2 HIS A 123 2.498 4.088 17.033 1.00 7.93 N ATOM 54 H HIS A 123 -1.000 1.773 15.317 1.00 0.00 H ATOM 55 N PRO A 124 -3.909 4.631 14.823 1.00 8.64 N ATOM 56 CA PRO A 124 -5.053 4.697 13.904 1.00 9.07 C ATOM 57 C PRO A 124 -4.673 5.401 12.611 1.00 7.94 C ATOM 58 O PRO A 124 -3.835 6.302 12.590 1.00 8.90 O ATOM 59 CB PRO A 124 -6.095 5.517 14.679 1.00 11.01 C ATOM 60 CG PRO A 124 -5.605 5.613 16.084 1.00 14.67 C ATOM 61 CD PRO A 124 -4.133 5.360 16.081 1.00 9.07 C ATOM 62 N ASN A 125 -5.283 4.964 11.511 1.00 8.94 N ATOM 63 CA ASN A 125 -5.167 5.674 10.233 1.00 11.26 C ATOM 64 C ASN A 125 -3.734 5.704 9.711 1.00 14.96 C ATOM 65 O ASN A 125 -3.321 6.667 9.056 1.00 16.27 O ATOM 66 CB ASN A 125 -5.731 7.095 10.329 1.00 14.79 C ATOM 67 CG ASN A 125 -7.210 7.108 10.645 1.00 10.94 C ATOM 68 OD1 ASN A 125 -7.979 6.320 10.094 1.00 16.37 O ATOM 69 ND2 ASN A 125 -7.610 7.979 11.562 1.00 13.33 N ATOM 70 HD22 ASN A 125 -6.923 8.625 12.000 1.00 0.00 H ATOM 71 HD21 ASN A 125 -8.611 8.016 11.843 1.00 0.00 H ATOM 72 H ASN A 125 -5.856 4.097 11.559 1.00 0.00 H ATOM 73 N VAL A 126 -2.952 4.673 10.018 1.00 9.93 N ATOM 74 CA VAL A 126 -1.605 4.533 9.482 1.00 8.88 C ATOM 75 C VAL A 126 -1.489 3.164 8.832 1.00 7.07 C ATOM 76 O VAL A 126 -1.893 2.152 9.422 1.00 8.90 O ATOM 77 CB VAL A 126 -0.533 4.696 10.573 1.00 7.35 C ATOM 78 CG1 VAL A 126 0.864 4.525 9.965 1.00 8.77 C ATOM 79 CG2 VAL A 126 -0.662 6.052 11.243 1.00 9.20 C ATOM 80 H VAL A 126 -3.315 3.942 10.663 1.00 0.00 H ATOM 81 N ILE A 127 -0.954 3.137 7.617 1.00 7.39 N ATOM 82 CA ILE A 127 -0.645 1.895 6.917 1.00 7.59 C ATOM 83 C ILE A 127 0.857 1.845 6.690 1.00 8.06 C ATOM 84 O ILE A 127 1.449 2.822 6.218 1.00 7.02 O ATOM 85 CB ILE A 127 -1.393 1.780 5.575 1.00 8.89 C ATOM 86 CG1 ILE A 127 -2.903 1.883 5.780 1.00 9.56 C ATOM 87 CG2 ILE A 127 -1.041 0.463 4.897 1.00 7.97 C ATOM 88 CD1 ILE A 127 -3.685 2.123 4.481 1.00 12.65 C ATOM 89 H ILE A 127 -0.746 4.040 7.144 1.00 0.00 H ATOM 90 N CYS A 128 1.466 0.708 7.021 1.00 5.72 N ATOM 91 CA CYS A 128 2.894 0.522 6.793 1.00 6.50 C ATOM 92 C CYS A 128 3.177 0.439 5.299 1.00 6.49 C ATOM 93 O CYS A 128 2.565 -0.353 4.585 1.00 6.56 O ATOM 94 CB CYS A 128 3.354 -0.764 7.473 1.00 6.64 C ATOM 95 SG CYS A 128 5.079 -1.154 7.105 1.00 6.18 S ATOM 96 H CYS A 128 0.913 -0.061 7.450 1.00 0.00 H ATOM 97 N ASP A 129 4.120 1.237 4.821 1.00 6.33 N ATOM 98 CA ASP A 129 4.428 1.188 3.399 1.00 6.20 C ATOM 99 C ASP A 129 5.302 0.008 3.013 1.00 6.76 C ATOM 100 O ASP A 129 5.457 -0.257 1.815 1.00 8.62 O ATOM 101 CB ASP A 129 5.054 2.499 2.965 1.00 7.08 C ATOM 102 CG ASP A 129 4.059 3.615 3.013 1.00 8.50 C ATOM 103 OD1 ASP A 129 3.150 3.612 2.146 1.00 8.26 O ATOM 104 OD2 ASP A 129 4.139 4.452 3.941 1.00 8.34 O ATOM 105 H ASP A 129 4.632 1.887 5.451 1.00 0.00 H ATOM 106 N GLY A 130 5.847 -0.705 3.987 1.00 7.65 N ATOM 107 CA GLY A 130 6.590 -1.913 3.707 1.00 6.75 C ATOM 108 C GLY A 130 5.728 -3.140 3.497 1.00 8.61 C ATOM 109 O GLY A 130 5.999 -3.941 2.597 1.00 14.61 O ATOM 110 H GLY A 130 5.738 -0.390 4.972 1.00 0.00 H ATOM 111 N CYS A 131 4.698 -3.315 4.322 1.00 6.54 N ATOM 112 CA CYS A 131 3.914 -4.540 4.307 1.00 7.00 C ATOM 113 C CYS A 131 2.431 -4.288 4.112 1.00 7.53 C ATOM 114 O CYS A 131 1.666 -5.253 3.994 1.00 9.08 O ATOM 115 CB CYS A 131 4.112 -5.323 5.609 1.00 10.51 C ATOM 116 SG CYS A 131 3.460 -4.473 7.053 1.00 8.52 S ATOM 117 H CYS A 131 4.449 -2.559 4.992 1.00 0.00 H ATOM 118 N ASN A 132 2.007 -3.029 4.072 1.00 7.49 N ATOM 119 CA ASN A 132 0.623 -2.648 3.852 1.00 6.13 C ATOM 120 C ASN A 132 -0.289 -3.062 4.990 1.00 9.51 C ATOM 121 O ASN A 132 -1.507 -3.061 4.831 1.00 9.01 O ATOM 122 CB ASN A 132 0.121 -3.116 2.483 1.00 8.97 C ATOM 123 CG ASN A 132 0.977 -2.570 1.375 1.00 9.50 C ATOM 124 OD1 ASN A 132 1.105 -1.360 1.245 1.00 10.90 O ATOM 125 ND2 ASN A 132 1.619 -3.455 0.610 1.00 13.34 N ATOM 126 HD22 ASN A 132 1.475 -4.474 0.761 1.00 0.00 H ATOM 127 HD21 ASN A 132 2.263 -3.126 -0.137 1.00 0.00 H ATOM 128 H ASN A 132 2.708 -2.272 4.206 1.00 0.00 H ATOM 129 N GLY A 133 0.286 -3.348 6.158 1.00 7.08 N ATOM 130 CA GLY A 133 -0.480 -3.695 7.330 1.00 7.90 C ATOM 131 C GLY A 133 -0.538 -2.557 8.332 1.00 7.79 C ATOM 132 O GLY A 133 -0.097 -1.436 8.062 1.00 7.84 O ATOM 133 H GLY A 133 1.323 -3.320 6.227 1.00 0.00 H ATOM 134 N PRO A 134 -1.108 -2.822 9.502 1.00 7.36 N ATOM 135 CA PRO A 134 -1.179 -1.796 10.542 1.00 7.67 C ATOM 136 C PRO A 134 0.181 -1.577 11.178 1.00 6.28 C ATOM 137 O PRO A 134 1.133 -2.349 11.006 1.00 7.99 O ATOM 138 CB PRO A 134 -2.160 -2.398 11.552 1.00 9.15 C ATOM 139 CG PRO A 134 -1.943 -3.864 11.421 1.00 12.06 C ATOM 140 CD PRO A 134 -1.675 -4.106 9.957 1.00 7.38 C ATOM 141 N VAL A 135 0.247 -0.502 11.956 1.00 5.96 N ATOM 142 CA VAL A 135 1.448 -0.107 12.680 1.00 6.73 C ATOM 143 C VAL A 135 1.093 -0.146 14.159 1.00 6.68 C ATOM 144 O VAL A 135 0.322 0.692 14.643 1.00 7.63 O ATOM 145 CB VAL A 135 1.936 1.282 12.246 1.00 7.72 C ATOM 146 CG1 VAL A 135 3.077 1.756 13.124 1.00 8.81 C ATOM 147 CG2 VAL A 135 2.380 1.226 10.797 1.00 9.00 C ATOM 148 H VAL A 135 -0.603 0.089 12.053 1.00 0.00 H ATOM 149 N VAL A 136 1.632 -1.127 14.872 1.00 6.11 N ATOM 150 CA VAL A 136 1.312 -1.371 16.273 1.00 7.80 C ATOM 151 C VAL A 136 2.581 -1.183 17.096 1.00 8.62 C ATOM 152 O VAL A 136 3.626 -1.761 16.777 1.00 9.22 O ATOM 153 CB VAL A 136 0.749 -2.792 16.458 1.00 9.62 C ATOM 154 CG1 VAL A 136 0.519 -3.099 17.930 1.00 10.13 C ATOM 155 CG2 VAL A 136 -0.526 -2.957 15.641 1.00 8.12 C ATOM 156 H VAL A 136 2.319 -1.755 14.407 1.00 0.00 H ATOM 157 N GLY A 137 2.497 -0.381 18.131 1.00 7.54 N ATOM 158 CA GLY A 137 3.664 -0.102 18.971 1.00 8.08 C ATOM 159 C GLY A 137 4.369 1.184 18.535 1.00 7.64 C ATOM 160 O GLY A 137 3.802 2.255 18.637 1.00 9.93 O ATOM 161 H GLY A 137 1.585 0.065 18.359 1.00 0.00 H ATOM 162 N THR A 138 5.586 1.047 18.031 1.00 8.38 N ATOM 163 CA THR A 138 6.333 2.203 17.565 1.00 5.99 C ATOM 164 C THR A 138 6.061 2.429 16.083 1.00 5.44 C ATOM 165 O THR A 138 6.140 1.496 15.276 1.00 6.48 O ATOM 166 CB THR A 138 7.819 1.986 17.812 1.00 7.69 C ATOM 167 OG1 THR A 138 8.015 1.854 19.223 1.00 9.88 O ATOM 168 CG2 THR A 138 8.602 3.185 17.301 1.00 9.10 C ATOM 169 HG1 THR A 138 8.977 1.712 19.409 1.00 0.00 H ATOM 170 H THR A 138 6.012 0.100 17.968 1.00 0.00 H ATOM 171 N ARG A 139 5.732 3.672 15.733 1.00 5.76 N ATOM 172 CA ARG A 139 5.571 4.082 14.348 1.00 7.49 C ATOM 173 C ARG A 139 6.866 4.737 13.886 1.00 6.83 C ATOM 174 O ARG A 139 7.422 5.577 14.597 1.00 6.66 O ATOM 175 CB ARG A 139 4.430 5.089 14.264 1.00 6.46 C ATOM 176 CG ARG A 139 4.240 5.715 12.907 1.00 6.73 C ATOM 177 CD ARG A 139 3.002 6.591 12.902 1.00 6.75 C ATOM 178 NE ARG A 139 2.934 7.371 11.675 1.00 7.15 N ATOM 179 CZ ARG A 139 2.156 8.428 11.483 1.00 8.94 C ATOM 180 NH1 ARG A 139 1.367 8.869 12.456 1.00 9.99 N ATOM 181 NH2 ARG A 139 2.192 9.056 10.317 1.00 9.89 N ATOM 182 HE ARG A 139 3.544 7.076 10.886 1.00 0.00 H ATOM 183 HH12 ARG A 139 0.760 9.698 12.298 1.00 0.00 H ATOM 184 HH11 ARG A 139 1.356 8.385 13.376 1.00 0.00 H ATOM 185 HH22 ARG A 139 1.587 9.886 10.154 1.00 0.00 H ATOM 186 HH21 ARG A 139 2.826 8.719 9.564 1.00 0.00 H ATOM 187 H ARG A 139 5.584 4.378 16.482 1.00 0.00 H ATOM 188 N TYR A 140 7.356 4.340 12.715 1.00 5.07 N ATOM 189 CA TYR A 140 8.581 4.909 12.146 1.00 5.63 C ATOM 190 C TYR A 140 8.167 5.750 10.952 1.00 6.52 C ATOM 191 O TYR A 140 7.861 5.218 9.889 1.00 8.37 O ATOM 192 CB TYR A 140 9.559 3.803 11.751 1.00 7.27 C ATOM 193 CG TYR A 140 9.942 2.964 12.938 1.00 6.10 C ATOM 194 CD1 TYR A 140 11.036 3.300 13.730 1.00 8.33 C ATOM 195 CD2 TYR A 140 9.172 1.870 13.308 1.00 6.62 C ATOM 196 CE1 TYR A 140 11.367 2.545 14.840 1.00 6.98 C ATOM 197 CE2 TYR A 140 9.492 1.118 14.417 1.00 7.10 C ATOM 198 CZ TYR A 140 10.584 1.461 15.174 1.00 8.10 C ATOM 199 OH TYR A 140 10.883 0.689 16.270 1.00 9.83 O ATOM 200 HH TYR A 140 11.055 -0.242 15.980 1.00 0.00 H ATOM 201 H TYR A 140 6.853 3.600 12.185 1.00 0.00 H ATOM 202 N LYS A 141 8.155 7.063 11.136 1.00 7.32 N ATOM 203 CA LYS A 141 7.652 8.004 10.147 1.00 7.00 C ATOM 204 C LYS A 141 8.849 8.652 9.460 1.00 7.41 C ATOM 205 O LYS A 141 9.645 9.326 10.116 1.00 6.95 O ATOM 206 CB LYS A 141 6.802 9.057 10.865 1.00 7.81 C ATOM 207 CG LYS A 141 6.609 10.375 10.133 1.00 13.93 C ATOM 208 CD LYS A 141 5.526 10.253 9.102 1.00 10.72 C ATOM 209 CE LYS A 141 5.090 11.624 8.611 1.00 11.28 C ATOM 210 NZ LYS A 141 4.515 11.488 7.248 1.00 11.00 N ATOM 211 HZ1 LYS A 141 5.235 11.097 6.607 1.00 0.00 H ATOM 212 HZ2 LYS A 141 3.695 10.849 7.281 1.00 0.00 H ATOM 213 HZ3 LYS A 141 4.214 12.423 6.905 1.00 0.00 H ATOM 214 H LYS A 141 8.524 7.439 12.033 1.00 0.00 H ATOM 215 N CYS A 142 8.978 8.459 8.149 1.00 6.50 N ATOM 216 CA CYS A 142 10.084 9.096 7.440 1.00 6.36 C ATOM 217 C CYS A 142 10.029 10.609 7.616 1.00 6.05 C ATOM 218 O CYS A 142 8.967 11.227 7.474 1.00 7.33 O ATOM 219 CB CYS A 142 10.063 8.750 5.953 1.00 7.59 C ATOM 220 SG CYS A 142 11.536 9.393 5.138 1.00 8.45 S ATOM 221 H CYS A 142 8.299 7.861 7.636 1.00 0.00 H ATOM 222 N SER A 143 11.184 11.203 7.921 1.00 7.86 N ATOM 223 CA SER A 143 11.307 12.645 8.091 1.00 8.78 C ATOM 224 C SER A 143 11.558 13.365 6.779 1.00 9.84 C ATOM 225 O SER A 143 11.567 14.602 6.761 1.00 10.89 O ATOM 226 CB SER A 143 12.460 12.977 9.044 1.00 10.54 C ATOM 227 OG SER A 143 12.204 12.517 10.360 1.00 10.61 O ATOM 228 HG SER A 143 12.969 12.749 10.944 1.00 0.00 H ATOM 229 H SER A 143 12.031 10.613 8.042 1.00 0.00 H ATOM 230 N VAL A 144 11.760 12.618 5.695 1.00 8.55 N ATOM 231 CA VAL A 144 12.129 13.169 4.398 1.00 11.12 C ATOM 232 C VAL A 144 10.972 13.063 3.413 1.00 12.20 C ATOM 233 O VAL A 144 10.535 14.065 2.842 1.00 13.24 O ATOM 234 CB VAL A 144 13.396 12.475 3.849 1.00 11.09 C ATOM 235 CG1 VAL A 144 13.767 13.038 2.472 1.00 15.19 C ATOM 236 CG2 VAL A 144 14.555 12.609 4.826 1.00 14.04 C ATOM 237 H VAL A 144 11.648 11.587 5.779 1.00 0.00 H ATOM 238 N CYS A 145 10.457 11.857 3.210 1.00 10.09 N ATOM 239 CA CYS A 145 9.309 11.651 2.346 1.00 10.72 C ATOM 240 C CYS A 145 8.062 12.245 2.997 1.00 9.23 C ATOM 241 O CYS A 145 7.994 12.388 4.220 1.00 9.99 O ATOM 242 CB CYS A 145 9.086 10.155 2.129 1.00 12.12 C ATOM 243 SG CYS A 145 10.477 9.273 1.356 1.00 9.94 S ATOM 244 H CYS A 145 10.888 11.037 3.683 1.00 0.00 H ATOM 245 N PRO A 146 7.055 12.593 2.208 1.00 8.92 N ATOM 246 CA PRO A 146 5.872 13.242 2.791 1.00 11.43 C ATOM 247 C PRO A 146 4.939 12.310 3.549 1.00 9.83 C ATOM 248 O PRO A 146 4.266 12.748 4.488 1.00 11.24 O ATOM 249 CB PRO A 146 5.169 13.858 1.575 1.00 15.06 C ATOM 250 CG PRO A 146 5.676 13.083 0.397 1.00 13.31 C ATOM 251 CD PRO A 146 7.090 12.703 0.739 1.00 13.65 C ATOM 252 N ASP A 147 4.883 11.034 3.174 1.00 8.19 N ATOM 253 CA ASP A 147 3.828 10.151 3.677 1.00 8.88 C ATOM 254 C ASP A 147 4.314 8.706 3.740 1.00 9.65 C ATOM 255 O ASP A 147 3.654 7.794 3.247 1.00 10.81 O ATOM 256 CB ASP A 147 2.581 10.236 2.790 1.00 8.73 C ATOM 257 CG ASP A 147 1.891 11.578 2.848 1.00 18.65 C ATOM 258 OD1 ASP A 147 1.071 11.784 3.765 1.00 19.04 O ATOM 259 OD2 ASP A 147 2.149 12.417 1.955 1.00 20.15 O ATOM 260 H ASP A 147 5.596 10.660 2.516 1.00 0.00 H ATOM 261 N TYR A 148 5.469 8.461 4.361 1.00 8.67 N ATOM 262 CA TYR A 148 6.038 7.119 4.410 1.00 8.44 C ATOM 263 C TYR A 148 6.185 6.669 5.856 1.00 8.36 C ATOM 264 O TYR A 148 6.815 7.355 6.665 1.00 7.79 O ATOM 265 CB TYR A 148 7.382 7.054 3.678 1.00 7.65 C ATOM 266 CG TYR A 148 7.915 5.655 3.452 1.00 8.90 C ATOM 267 CD1 TYR A 148 7.756 5.019 2.227 1.00 8.38 C ATOM 268 CD2 TYR A 148 8.593 4.976 4.458 1.00 8.40 C ATOM 269 CE1 TYR A 148 8.255 3.740 2.016 1.00 10.43 C ATOM 270 CE2 TYR A 148 9.082 3.708 4.255 1.00 8.12 C ATOM 271 CZ TYR A 148 8.911 3.095 3.037 1.00 9.22 C ATOM 272 OH TYR A 148 9.423 1.820 2.870 1.00 12.93 O ATOM 273 HH TYR A 148 9.228 1.505 1.952 1.00 0.00 H ATOM 274 H TYR A 148 5.975 9.245 4.821 1.00 0.00 H ATOM 275 N ASP A 149 5.636 5.495 6.168 1.00 7.88 N ATOM 276 CA ASP A 149 5.669 4.966 7.526 1.00 5.62 C ATOM 277 C ASP A 149 6.007 3.485 7.498 1.00 6.01 C ATOM 278 O ASP A 149 5.622 2.763 6.577 1.00 6.80 O ATOM 279 CB ASP A 149 4.301 5.082 8.210 1.00 6.04 C ATOM 280 CG ASP A 149 3.808 6.497 8.270 1.00 7.04 C ATOM 281 OD1 ASP A 149 4.153 7.207 9.233 1.00 7.35 O ATOM 282 OD2 ASP A 149 3.097 6.901 7.330 1.00 9.94 O ATOM 283 H ASP A 149 5.171 4.941 5.421 1.00 0.00 H ATOM 284 N LEU A 150 6.663 3.020 8.552 1.00 7.16 N ATOM 285 CA LEU A 150 6.939 1.601 8.702 1.00 5.41 C ATOM 286 C LEU A 150 6.482 1.108 10.062 1.00 5.50 C ATOM 287 O LEU A 150 6.521 1.837 11.060 1.00 7.02 O ATOM 288 CB LEU A 150 8.429 1.279 8.574 1.00 7.01 C ATOM 289 CG LEU A 150 9.063 1.546 7.212 1.00 6.26 C ATOM 290 CD1 LEU A 150 10.535 1.158 7.237 1.00 8.11 C ATOM 291 CD2 LEU A 150 8.329 0.781 6.121 1.00 7.86 C ATOM 292 H LEU A 150 6.986 3.683 9.285 1.00 0.00 H ATOM 293 N CYS A 151 6.062 -0.157 10.079 1.00 6.92 N ATOM 294 CA CYS A 151 5.876 -0.915 11.301 1.00 6.95 C ATOM 295 C CYS A 151 7.222 -1.441 11.807 1.00 5.83 C ATOM 296 O CYS A 151 8.247 -1.370 11.123 1.00 7.65 O ATOM 297 CB CYS A 151 4.890 -2.065 11.074 1.00 6.70 C ATOM 298 SG CYS A 151 5.599 -3.521 10.224 1.00 6.85 S ATOM 299 H CYS A 151 5.858 -0.623 9.172 1.00 0.00 H ATOM 300 N SER A 152 7.210 -1.987 13.024 1.00 6.32 N ATOM 301 CA SER A 152 8.469 -2.373 13.655 1.00 7.35 C ATOM 302 C SER A 152 9.135 -3.547 12.948 1.00 7.30 C ATOM 303 O SER A 152 10.367 -3.640 12.948 1.00 9.48 O ATOM 304 CB SER A 152 8.256 -2.663 15.140 1.00 9.71 C ATOM 305 OG SER A 152 7.301 -3.687 15.317 1.00 9.46 O ATOM 306 HG SER A 152 7.178 -3.859 16.284 1.00 0.00 H ATOM 307 H SER A 152 6.309 -2.137 13.521 1.00 0.00 H ATOM 308 N VAL A 153 8.355 -4.438 12.327 1.00 6.34 N ATOM 309 CA VAL A 153 8.961 -5.548 11.593 1.00 8.26 C ATOM 310 C VAL A 153 9.674 -5.044 10.344 1.00 8.39 C ATOM 311 O VAL A 153 10.831 -5.389 10.085 1.00 7.43 O ATOM 312 CB VAL A 153 7.915 -6.620 11.244 1.00 9.16 C ATOM 313 CG1 VAL A 153 8.552 -7.715 10.374 1.00 10.50 C ATOM 314 CG2 VAL A 153 7.305 -7.213 12.498 1.00 10.58 C ATOM 315 H VAL A 153 7.320 -4.342 12.366 1.00 0.00 H ATOM 316 N CYS A 154 8.992 -4.230 9.540 1.00 7.73 N ATOM 317 CA CYS A 154 9.610 -3.710 8.324 1.00 7.14 C ATOM 318 C CYS A 154 10.801 -2.823 8.655 1.00 8.32 C ATOM 319 O CYS A 154 11.842 -2.881 7.983 1.00 8.20 O ATOM 320 CB CYS A 154 8.568 -2.959 7.494 1.00 6.32 C ATOM 321 SG CYS A 154 7.288 -4.062 6.856 1.00 7.41 S ATOM 322 H CYS A 154 8.016 -3.964 9.779 1.00 0.00 H ATOM 323 N GLU A 155 10.677 -2.012 9.709 1.00 7.14 N ATOM 324 CA GLU A 155 11.807 -1.206 10.159 1.00 8.56 C ATOM 325 C GLU A 155 12.977 -2.094 10.564 1.00 7.85 C ATOM 326 O GLU A 155 14.127 -1.830 10.191 1.00 9.04 O ATOM 327 CB GLU A 155 11.368 -0.302 11.316 1.00 8.08 C ATOM 328 CG GLU A 155 12.490 0.476 12.001 1.00 9.61 C ATOM 329 CD GLU A 155 13.166 1.507 11.104 1.00 9.98 C ATOM 330 OE1 GLU A 155 12.592 1.875 10.052 1.00 9.80 O ATOM 331 OE2 GLU A 155 14.287 1.943 11.459 1.00 10.07 O ATOM 332 H GLU A 155 9.769 -1.955 10.212 1.00 0.00 H ATOM 333 N GLY A 156 12.696 -3.172 11.310 1.00 7.45 N ATOM 334 CA GLY A 156 13.766 -4.066 11.732 1.00 9.80 C ATOM 335 C GLY A 156 14.458 -4.758 10.575 1.00 12.02 C ATOM 336 O GLY A 156 15.639 -5.104 10.669 1.00 15.88 O ATOM 337 H GLY A 156 11.714 -3.370 11.588 1.00 0.00 H ATOM 338 N LYS A 157 13.743 -4.967 9.472 1.00 10.18 N ATOM 339 CA LYS A 157 14.309 -5.590 8.283 1.00 9.16 C ATOM 340 C LYS A 157 15.142 -4.634 7.447 1.00 12.70 C ATOM 341 O LYS A 157 15.731 -5.065 6.450 1.00 17.07 O ATOM 342 CB LYS A 157 13.205 -6.174 7.406 1.00 10.60 C ATOM 343 CG LYS A 157 12.552 -7.414 7.981 1.00 13.47 C ATOM 344 CD LYS A 157 11.462 -7.912 7.046 1.00 20.32 C ATOM 345 CE LYS A 157 10.806 -9.161 7.587 1.00 29.31 C ATOM 346 NZ LYS A 157 9.592 -9.539 6.810 1.00 36.17 N ATOM 347 HZ1 LYS A 157 8.899 -8.764 6.853 1.00 0.00 H ATOM 348 HZ2 LYS A 157 9.857 -9.715 5.820 1.00 0.00 H ATOM 349 HZ3 LYS A 157 9.176 -10.401 7.217 1.00 0.00 H ATOM 350 H LYS A 157 12.745 -4.675 9.458 1.00 0.00 H ATOM 351 N GLY A 158 15.199 -3.359 7.808 1.00 11.31 N ATOM 352 CA GLY A 158 16.027 -2.422 7.085 1.00 13.74 C ATOM 353 C GLY A 158 15.358 -1.750 5.913 1.00 13.38 C ATOM 354 O GLY A 158 16.043 -1.088 5.129 1.00 12.81 O ATOM 355 H GLY A 158 14.641 -3.030 8.621 1.00 0.00 H ATOM 356 N LEU A 159 14.049 -1.916 5.745 1.00 10.94 N ATOM 357 CA LEU A 159 13.369 -1.205 4.677 1.00 9.51 C ATOM 358 C LEU A 159 13.537 0.293 4.878 1.00 12.41 C ATOM 359 O LEU A 159 13.471 0.801 5.999 1.00 11.67 O ATOM 360 CB LEU A 159 11.882 -1.560 4.663 1.00 12.53 C ATOM 361 CG LEU A 159 11.468 -2.815 3.900 1.00 9.94 C ATOM 362 CD1 LEU A 159 12.006 -4.069 4.553 1.00 10.10 C ATOM 363 CD2 LEU A 159 9.962 -2.893 3.812 1.00 16.65 C ATOM 364 H LEU A 159 13.516 -2.550 6.374 1.00 0.00 H ATOM 365 N HIS A 160 13.783 0.998 3.783 1.00 10.41 N ATOM 366 CA HIS A 160 13.885 2.456 3.802 1.00 10.57 C ATOM 367 C HIS A 160 14.994 2.943 4.736 1.00 12.10 C ATOM 368 O HIS A 160 14.891 4.019 5.330 1.00 11.04 O ATOM 369 CB HIS A 160 12.541 3.078 4.198 1.00 8.25 C ATOM 370 CG HIS A 160 12.229 4.373 3.524 1.00 9.64 C ATOM 371 ND1 HIS A 160 11.817 4.452 2.210 1.00 11.34 N ATOM 372 CD2 HIS A 160 12.212 5.637 4.002 1.00 8.15 C ATOM 373 CE1 HIS A 160 11.578 5.715 1.903 1.00 8.79 C ATOM 374 NE2 HIS A 160 11.812 6.455 2.972 1.00 8.65 N ATOM 375 H HIS A 160 13.908 0.497 2.880 1.00 0.00 H ATOM 376 N ARG A 161 16.068 2.157 4.887 1.00 12.32 N ATOM 377 CA ARG A 161 17.077 2.486 5.889 1.00 11.19 C ATOM 378 C ARG A 161 17.792 3.797 5.572 1.00 10.24 C ATOM 379 O ARG A 161 18.309 4.456 6.480 1.00 9.69 O ATOM 380 CB ARG A 161 18.080 1.336 6.035 1.00 12.98 C ATOM 381 CG ARG A 161 19.085 1.556 7.160 1.00 15.11 C ATOM 382 CD ARG A 161 20.115 0.441 7.265 1.00 21.89 C ATOM 383 NE ARG A 161 19.663 -0.714 8.038 1.00 29.04 N ATOM 384 CZ ARG A 161 19.477 -1.922 7.518 1.00 18.94 C ATOM 385 NH1 ARG A 161 19.074 -2.927 8.285 1.00 19.91 N ATOM 386 NH2 ARG A 161 19.689 -2.126 6.225 1.00 22.92 N ATOM 387 HE ARG A 161 19.476 -0.583 9.053 1.00 0.00 H ATOM 388 HH12 ARG A 161 18.930 -3.871 7.872 1.00 0.00 H ATOM 389 HH11 ARG A 161 18.902 -2.771 9.299 1.00 0.00 H ATOM 390 HH22 ARG A 161 19.544 -3.072 5.817 1.00 0.00 H ATOM 391 HH21 ARG A 161 20.001 -1.340 5.619 1.00 0.00 H ATOM 392 H ARG A 161 16.183 1.313 4.291 1.00 0.00 H ATOM 393 N GLY A 162 17.813 4.207 4.308 1.00 10.63 N ATOM 394 CA GLY A 162 18.595 5.361 3.905 1.00 9.85 C ATOM 395 C GLY A 162 18.025 6.709 4.305 1.00 10.63 C ATOM 396 O GLY A 162 18.729 7.716 4.164 1.00 12.13 O ATOM 397 H GLY A 162 17.259 3.691 3.595 1.00 0.00 H ATOM 398 N HIS A 163 16.794 6.766 4.800 1.00 8.40 N ATOM 399 CA HIS A 163 16.214 8.020 5.260 1.00 8.53 C ATOM 400 C HIS A 163 16.033 8.045 6.772 1.00 9.04 C ATOM 401 O HIS A 163 15.632 7.045 7.383 1.00 10.05 O ATOM 402 CB HIS A 163 14.848 8.284 4.635 1.00 8.97 C ATOM 403 CG HIS A 163 14.911 8.851 3.260 1.00 7.67 C ATOM 404 ND1 HIS A 163 13.798 8.987 2.463 1.00 9.48 N ATOM 405 CD2 HIS A 163 15.960 9.305 2.534 1.00 10.45 C ATOM 406 CE1 HIS A 163 14.155 9.507 1.302 1.00 10.71 C ATOM 407 NE2 HIS A 163 15.460 9.715 1.321 1.00 11.99 N ATOM 408 H HIS A 163 16.231 5.894 4.861 1.00 0.00 H ATOM 409 N THR A 164 16.270 9.220 7.349 1.00 9.41 N ATOM 410 CA THR A 164 15.995 9.465 8.759 1.00 8.20 C ATOM 411 C THR A 164 14.493 9.402 9.028 1.00 7.37 C ATOM 412 O THR A 164 13.674 9.866 8.225 1.00 7.78 O ATOM 413 CB THR A 164 16.527 10.846 9.136 1.00 10.59 C ATOM 414 OG1 THR A 164 17.944 10.868 8.935 1.00 12.55 O ATOM 415 CG2 THR A 164 16.228 11.189 10.579 1.00 10.49 C ATOM 416 HG1 THR A 164 18.144 10.680 7.984 1.00 0.00 H ATOM 417 H THR A 164 16.665 9.991 6.774 1.00 0.00 H ATOM 418 N LYS A 165 14.136 8.819 10.168 1.00 7.98 N ATOM 419 CA LYS A 165 12.756 8.689 10.587 1.00 5.88 C ATOM 420 C LYS A 165 12.607 9.144 12.026 1.00 7.32 C ATOM 421 O LYS A 165 13.566 9.157 12.802 1.00 8.92 O ATOM 422 CB LYS A 165 12.297 7.231 10.518 1.00 8.36 C ATOM 423 CG LYS A 165 12.496 6.616 9.167 1.00 8.16 C ATOM 424 CD LYS A 165 12.125 5.153 9.191 1.00 14.96 C ATOM 425 CE LYS A 165 12.497 4.506 7.885 1.00 15.96 C ATOM 426 NZ LYS A 165 13.978 4.380 7.801 1.00 26.55 N ATOM 427 HZ1 LYS A 165 14.409 5.325 7.857 1.00 0.00 H ATOM 428 HZ2 LYS A 165 14.320 3.795 8.590 1.00 0.00 H ATOM 429 HZ3 LYS A 165 14.236 3.933 6.898 1.00 0.00 H ATOM 430 H LYS A 165 14.881 8.439 10.786 1.00 0.00 H ATOM 431 N LEU A 166 11.377 9.521 12.366 1.00 6.55 N ATOM 432 CA LEU A 166 10.989 9.775 13.740 1.00 6.78 C ATOM 433 C LEU A 166 10.256 8.533 14.232 1.00 5.91 C ATOM 434 O LEU A 166 9.359 8.024 13.548 1.00 7.58 O ATOM 435 CB LEU A 166 10.068 10.994 13.813 1.00 10.57 C ATOM 436 CG LEU A 166 9.831 11.546 15.216 1.00 13.48 C ATOM 437 CD1 LEU A 166 11.111 12.206 15.718 1.00 13.20 C ATOM 438 CD2 LEU A 166 8.677 12.539 15.231 1.00 16.95 C ATOM 439 H LEU A 166 10.666 9.638 11.616 1.00 0.00 H ATOM 440 N ALA A 167 10.643 8.037 15.401 1.00 6.67 N ATOM 441 CA ALA A 167 10.085 6.809 15.957 1.00 8.21 C ATOM 442 C ALA A 167 9.340 7.172 17.230 1.00 8.87 C ATOM 443 O ALA A 167 9.934 7.730 18.157 1.00 9.59 O ATOM 444 CB ALA A 167 11.203 5.819 16.278 1.00 8.00 C ATOM 445 H ALA A 167 11.373 8.544 15.942 1.00 0.00 H ATOM 446 N PHE A 168 8.052 6.853 17.294 1.00 6.50 N ATOM 447 CA PHE A 168 7.295 7.282 18.458 1.00 7.01 C ATOM 448 C PHE A 168 6.205 6.284 18.816 1.00 6.01 C ATOM 449 O PHE A 168 5.719 5.549 17.947 1.00 7.02 O ATOM 450 CB PHE A 168 6.709 8.690 18.266 1.00 6.91 C ATOM 451 CG PHE A 168 5.935 8.873 16.993 1.00 6.53 C ATOM 452 CD1 PHE A 168 4.562 8.697 16.971 1.00 9.02 C ATOM 453 CD2 PHE A 168 6.569 9.254 15.821 1.00 7.13 C ATOM 454 CE1 PHE A 168 3.835 8.896 15.795 1.00 10.44 C ATOM 455 CE2 PHE A 168 5.849 9.448 14.641 1.00 8.60 C ATOM 456 CZ PHE A 168 4.488 9.270 14.630 1.00 9.59 C ATOM 457 H PHE A 168 7.598 6.311 16.532 1.00 0.00 H ATOM 458 N PRO A 169 5.813 6.228 20.082 1.00 7.32 N ATOM 459 CA PRO A 169 4.855 5.214 20.530 1.00 7.06 C ATOM 460 C PRO A 169 3.422 5.589 20.176 1.00 7.36 C ATOM 461 O PRO A 169 3.114 6.712 19.789 1.00 7.76 O ATOM 462 CB PRO A 169 5.057 5.204 22.049 1.00 8.56 C ATOM 463 CG PRO A 169 5.534 6.576 22.366 1.00 7.76 C ATOM 464 CD PRO A 169 6.408 6.973 21.208 1.00 6.89 C ATOM 465 N SER A 170 2.537 4.612 20.314 1.00 7.88 N ATOM 466 CA SER A 170 1.126 4.869 20.066 1.00 8.06 C ATOM 467 C SER A 170 0.579 5.790 21.151 1.00 8.28 C ATOM 468 O SER A 170 0.782 5.528 22.342 1.00 9.66 O ATOM 469 CB SER A 170 0.350 3.558 20.071 1.00 8.76 C ATOM 470 OG SER A 170 0.545 2.862 21.292 1.00 8.79 O ATOM 471 HG SER A 170 0.230 3.423 22.044 1.00 0.00 H ATOM 472 H SER A 170 2.851 3.662 20.599 1.00 0.00 H ATOM 473 N PRO A 171 -0.122 6.868 20.789 1.00 7.15 N ATOM 474 CA PRO A 171 -0.785 7.691 21.802 1.00 10.27 C ATOM 475 C PRO A 171 -1.887 6.913 22.513 1.00 17.12 C ATOM 476 O PRO A 171 -2.191 7.186 23.674 1.00 25.84 O ATOM 477 CB PRO A 171 -1.398 8.828 20.980 1.00 10.52 C ATOM 478 CG PRO A 171 -0.568 8.889 19.752 1.00 8.34 C ATOM 479 CD PRO A 171 -0.210 7.465 19.448 1.00 8.31 C ATOM 480 OXT PRO A 171 -2.489 5.997 21.952 1.00 25.02 O TER 481 PRO A 171 HETATM 482 ZN ZN A 1 5.341 -3.326 7.895 1.00 7.61 ZN HETATM 483 ZN ZN A 2 11.800 8.516 3.036 1.00 10.02 ZN HETATM 484 O HOH 3 -3.041 4.573 26.965 1.00 38.32 O HETATM 485 O HOH 4 10.898 14.667 0.618 1.00 39.67 O HETATM 486 O HOH 5 -1.477 8.280 25.666 1.00 37.99 O HETATM 487 O HOH 6 2.353 12.153 -0.406 1.00 30.10 O HETATM 488 O HOH 7 16.768 -1.529 2.889 1.00 30.45 O HETATM 489 O HOH 8 14.374 2.008 8.110 1.00 20.83 O HETATM 490 O HOH 9 16.232 5.419 9.151 1.00 30.63 O HETATM 491 O HOH 10 -2.262 8.515 7.246 1.00 32.33 O HETATM 492 O HOH 11 -0.816 13.375 3.335 1.00 33.07 O HETATM 493 O HOH 12 10.359 2.419 19.920 1.00 26.97 O HETATM 494 O HOH 13 -0.410 4.984 27.291 1.00 35.31 O HETATM 495 O HOH 14 18.038 -5.153 9.185 1.00 27.45 O HETATM 496 O HOH 15 -2.604 3.788 23.663 1.00 27.53 O HETATM 497 O HOH 16 20.170 9.690 5.117 1.00 18.08 O HETATM 498 O HOH 17 -3.072 0.719 26.245 1.00 30.92 O HETATM 499 O HOH 18 -2.367 7.940 14.042 1.00 14.67 O HETATM 500 O HOH 19 9.944 0.322 20.171 1.00 17.70 O HETATM 501 O HOH 20 -10.496 6.167 10.877 1.00 19.27 O HETATM 502 O HOH 21 1.363 14.891 2.495 1.00 27.55 O HETATM 503 O HOH 22 3.567 -8.312 14.653 1.00 10.65 O HETATM 504 O HOH 23 -2.122 1.216 11.948 1.00 8.35 O HETATM 505 O HOH 24 4.024 -6.648 22.093 1.00 27.95 O HETATM 506 O HOH 25 18.014 4.284 9.116 1.00 16.19 O HETATM 507 O HOH 26 9.246 0.502 0.561 1.00 33.75 O HETATM 508 O HOH 27 19.380 -4.680 5.520 1.00 28.95 O HETATM 509 O HOH 28 6.804 10.644 5.852 1.00 7.98 O HETATM 510 O HOH 29 3.472 2.898 -0.407 1.00 13.22 O HETATM 511 O HOH 30 5.148 -0.894 14.592 1.00 7.81 O HETATM 512 O HOH 31 14.937 4.319 10.314 1.00 25.49 O HETATM 513 O HOH 32 -3.320 6.369 6.380 1.00 31.92 O HETATM 514 O HOH 33 2.597 9.547 7.143 1.00 10.42 O HETATM 515 O HOH 34 -0.837 9.767 3.944 1.00 22.01 O HETATM 516 O HOH 35 3.621 -4.749 19.300 1.00 20.86 O HETATM 517 O HOH 36 1.733 -4.694 9.778 1.00 13.62 O HETATM 518 O HOH 37 14.711 0.007 8.280 1.00 25.19 O HETATM 519 O HOH 38 5.827 -3.542 17.592 1.00 27.55 O HETATM 520 O HOH 39 8.557 15.816 2.206 1.00 32.35 O HETATM 521 O HOH 40 -2.962 5.293 19.344 1.00 16.75 O HETATM 522 O HOH 41 17.415 2.606 2.117 1.00 23.33 O HETATM 523 O HOH 42 -3.770 -2.180 6.128 1.00 27.59 O HETATM 524 O HOH 43 5.010 -5.415 0.490 1.00 20.76 O HETATM 525 O HOH 44 -6.164 9.737 13.115 1.00 22.38 O HETATM 526 O HOH 45 3.694 6.211 0.990 1.00 17.84 O HETATM 527 O HOH 46 13.404 14.503 11.852 1.00 34.36 O HETATM 528 O HOH 47 2.324 6.697 24.319 1.00 14.66 O HETATM 529 O HOH 48 7.311 -1.402 0.103 1.00 26.44 O HETATM 530 O HOH 49 3.504 9.258 20.844 1.00 13.04 O HETATM 531 O HOH 50 8.106 -4.061 0.778 1.00 22.52 O HETATM 532 O HOH 51 -2.839 9.210 10.088 1.00 35.66 O HETATM 533 O HOH 52 20.733 -0.589 4.148 1.00 25.21 O HETATM 534 O HOH 53 11.830 2.410 0.313 1.00 24.93 O HETATM 535 O HOH 54 9.895 -1.422 17.802 1.00 13.82 O HETATM 536 O HOH 55 7.122 -6.083 16.736 1.00 37.41 O HETATM 537 O HOH 56 3.379 -0.430 -0.105 1.00 22.44 O HETATM 538 O HOH 57 8.447 -6.250 15.184 1.00 33.67 O HETATM 539 O HOH 58 18.107 11.116 6.139 1.00 14.28 O HETATM 540 O HOH 59 0.704 -6.529 1.678 1.00 32.83 O HETATM 541 O HOH 60 3.469 15.450 4.247 1.00 14.14 O HETATM 542 O HOH 61 -4.984 2.712 19.489 1.00 33.37 O HETATM 543 O HOH 62 0.310 -6.874 5.892 1.00 12.99 O HETATM 544 O HOH 63 14.041 16.108 7.086 1.00 29.39 O HETATM 545 O HOH 64 -7.484 3.138 11.867 1.00 16.13 O HETATM 546 O HOH 65 15.681 14.641 8.315 1.00 30.68 O HETATM 547 O HOH 66 12.020 -7.339 11.849 1.00 12.33 O HETATM 548 O HOH 67 9.349 12.286 10.806 1.00 17.49 O HETATM 549 O HOH 68 14.355 -0.522 1.356 1.00 21.86 O HETATM 550 O HOH 69 7.096 -1.427 18.394 1.00 14.87 O HETATM 551 O HOH 70 -4.387 0.684 9.008 1.00 34.60 O HETATM 552 O HOH 71 5.706 9.513 0.798 1.00 16.36 O HETATM 553 O HOH 72 8.385 -6.908 6.258 1.00 19.53 O HETATM 554 O HOH 73 -1.265 10.157 11.865 1.00 32.18 O HETATM 555 O HOH 74 -4.175 -1.700 19.811 1.00 14.76 O HETATM 556 O HOH 75 3.714 -3.639 -1.573 1.00 34.81 O HETATM 557 O HOH 76 -3.948 -2.037 3.328 1.00 47.90 O HETATM 558 O HOH 77 12.400 16.893 8.626 1.00 45.62 O HETATM 559 O HOH 78 11.920 -1.933 15.038 1.00 17.28 O HETATM 560 O HOH 79 -2.374 8.505 2.658 1.00 36.85 O HETATM 561 O HOH 80 12.145 -5.512 14.802 1.00 30.40 O HETATM 562 O HOH 81 10.188 16.064 9.237 1.00 27.24 O HETATM 563 O HOH 82 11.018 -12.273 7.637 1.00 43.86 O HETATM 564 O HOH 83 2.548 2.157 28.355 1.00 32.59 O HETATM 565 O HOH 84 15.446 -5.588 3.224 1.00 49.01 O HETATM 566 O HOH 85 -2.580 4.903 29.086 1.00 37.16 O HETATM 567 O HOH 86 -4.225 -1.843 8.324 1.00 31.01 O HETATM 568 O HOH 87 4.967 -6.054 20.301 1.00 36.89 O HETATM 569 O HOH 88 0.502 6.638 25.818 1.00 35.05 O HETATM 570 O HOH 89 9.651 -11.388 9.807 1.00 30.27 O HETATM 571 O HOH 90 15.183 5.587 1.425 1.00 22.20 O HETATM 572 O HOH 91 -9.605 4.627 12.886 1.00 22.36 O HETATM 573 O HOH 92 15.110 1.718 0.456 1.00 31.97 O HETATM 574 O HOH 93 3.866 -7.621 2.088 1.00 40.02 O HETATM 575 O HOH 94 17.725 -4.495 3.322 1.00 37.21 O HETATM 576 O HOH 95 -7.574 8.732 15.255 1.00 23.79 O HETATM 577 O HOH 96 -9.300 6.584 14.789 1.00 16.46 O HETATM 578 O HOH 97 12.057 -12.159 5.272 1.00 58.17 O HETATM 579 O HOH 98 -3.213 6.215 1.522 1.00 43.13 O HETATM 580 O HOH 99 11.429 11.665 -0.644 1.00 23.61 O HETATM 581 O HOH 100 5.531 -1.465 -2.045 1.00 36.09 O HETATM 582 O HOH 101 -4.775 0.224 11.713 1.00 23.85 O HETATM 583 O HOH 102 -5.584 4.103 6.718 1.00 29.85 O HETATM 584 O HOH 103 12.035 16.647 10.904 1.00 25.72 O HETATM 585 O HOH 104 9.162 -13.564 7.808 1.00 39.68 O HETATM 586 O HOH 105 -5.476 4.713 26.902 1.00 42.42 O HETATM 587 O HOH 106 1.355 7.404 -0.486 1.00 26.36 O HETATM 588 O HOH 107 3.947 10.090 -1.337 1.00 32.41 O HETATM 589 O HOH 108 -6.757 0.694 13.162 1.00 32.07 O HETATM 590 O HOH 109 7.796 7.987 -0.417 1.00 33.98 O HETATM 591 N ARG A 110 1.962 5.474 5.366 1.00 0.23 N HETATM 592 CA ARG A 110 1.036 6.428 4.757 1.00 0.03 C HETATM 593 C ARG A 110 -0.252 6.535 5.558 1.00 0.08 C HETATM 594 O ARG A 110 -1.049 7.447 5.333 1.00 -0.56 O HETATM 595 OXT ARG A 110 -0.532 5.730 6.439 1.00 -0.56 O HETATM 596 CB ARG A 110 0.709 6.016 3.322 1.00 0.01 C HETATM 597 CG ARG A 110 0.035 4.657 3.203 1.00 -0.01 C HETATM 598 CD ARG A 110 -0.120 4.280 1.742 1.00 0.06 C HETATM 599 NE ARG A 110 -0.852 3.030 1.543 1.00 -0.27 N HETATM 600 CZ ARG A 110 -0.316 1.818 1.651 1.00 0.29 C HETATM 601 NH1 ARG A 110 0.964 1.681 1.967 1.00 -0.28 N HETATM 602 H12 ARG A 110 1.376 0.741 2.050 1.00 0.26 H HETATM 603 H13 ARG A 110 1.546 2.515 2.130 1.00 0.26 H HETATM 604 NH2 ARG A 110 -1.056 0.737 1.440 1.00 -0.28 N HETATM 605 H14 ARG A 110 -2.051 0.834 1.194 1.00 0.26 H HETATM 606 H15 ARG A 110 -0.635 -0.199 1.522 1.00 0.26 H HETATM 607 H11 ARG A 110 -1.852 3.093 1.303 1.00 0.26 H HETATM 608 H9 ARG A 110 0.882 4.172 1.301 1.00 0.07 H HETATM 609 H10 ARG A 110 -0.662 5.088 1.228 1.00 0.07 H HETATM 610 H7 ARG A 110 -0.958 4.700 3.675 1.00 0.03 H HETATM 611 H8 ARG A 110 0.650 3.900 3.711 1.00 0.03 H HETATM 612 H5 ARG A 110 1.647 5.987 2.749 1.00 0.03 H HETATM 613 H6 ARG A 110 0.038 6.773 2.890 1.00 0.03 H HETATM 614 H4 ARG A 110 1.520 7.416 4.739 1.00 0.10 H HETATM 615 H1 ARG A 110 2.804 5.425 4.814 1.00 0.20 H HETATM 616 H2 ARG A 110 1.531 4.564 5.403 1.00 0.20 H HETATM 617 H3 ARG A 110 2.189 5.776 6.300 1.00 0.20 H CONECT 1 2 5 6 7 CONECT 5 1 CONECT 6 1 CONECT 7 1 CONECT 95 94 482 CONECT 116 115 482 CONECT 220 219 483 CONECT 243 242 483 CONECT 298 297 482 CONECT 321 320 482 CONECT 374 372 373 483 CONECT 404 403 406 483 CONECT 482 95 116 298 321 CONECT 483 220 243 374 404 CONECT 591 592 615 616 617 CONECT 592 591 593 596 614 CONECT 593 592 594 595 CONECT 594 593 CONECT 595 593 CONECT 596 592 597 612 613 CONECT 597 596 598 610 611 CONECT 598 597 599 608 609 CONECT 599 598 600 607 CONECT 600 599 601 604 CONECT 601 600 602 603 CONECT 602 601 CONECT 603 601 CONECT 604 600 605 606 CONECT 605 604 CONECT 606 604 CONECT 607 599 CONECT 608 598 CONECT 609 598 CONECT 610 597 CONECT 611 597 CONECT 612 596 CONECT 613 596 CONECT 614 592 CONECT 615 591 CONECT 616 591 CONECT 617 591 MASTER 0 0 0 0 0 0 0 0 616 1 41 5 END
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Entry Information
PDB ID
6mj7
Complex Type
Protein-Ligand
PDBbind Subset
refined set
Protein Name
p62 ZZ domain
Ligand Name
ARG
EC.Number
E.C.-.-.-.-
Resolution
1.41(Å)
Affinity (Kd/Ki/IC50)
Kd=1.5mM
Release Year
2018
Protein/NA Sequence
Check fasta file
Primary Reference
(2018) Nat Commun Vol. 9: pp. 4373-4373
Ligand Properties
Formula
C
6
H
1
6
N
4
O
2
Molecular Weight
176.217
Exact Mass
176.127
No. of atoms
28
No. of bonds
27
Polar Surface Area
130.95
LOGP Value
-1.21 (
Computed with XLOGP3
)
-2.78 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 6
No. of Rings: 0
Canonical SMILES
OC(=O)[C@H](CCC[NH+]=C(N)N)[NH3+]
InChI String
InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m0/s1
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):
Q13501
Entrez Gene ID
NCBI Entrez Gene ID:
8878
ASD
Information of known allosteric effects of PDB entries
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