Browse entries in the PDBbind-CN Database
HEADER 1QWF_COMPLEX COMPND 1QWF_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 56 THR PHE VAL ALA LEU TYR ASP TYR GLU SER ARG THR GLU SEQRES 2 A 56 THR ASP LEU SER PHE LYS LYS GLY GLU ARG LEU GLN ILE SEQRES 3 A 56 VAL ASN ASN THR GLU GLY ASP TRP TRP LEU ALA HIS SER SEQRES 4 A 56 LEU THR THR GLY GLN THR GLY TYR ILE PRO SER ASN TYR SEQRES 5 A 56 VAL ALA PRO SER HET VAL A 57 201 ATOM 1 N THR A 9 45.827 7.406 5.922 1.00 0.85 N ATOM 2 CA THR A 9 44.950 7.106 4.755 1.00 0.50 C ATOM 3 C THR A 9 45.700 7.419 3.459 1.00 0.43 C ATOM 4 O THR A 9 45.648 8.522 2.952 1.00 0.54 O ATOM 5 CB THR A 9 43.685 7.965 4.832 1.00 0.78 C ATOM 6 OG1 THR A 9 43.223 8.005 6.175 1.00 0.94 O ATOM 7 CG2 THR A 9 42.602 7.365 3.934 1.00 1.20 C ATOM 8 HA THR A 9 44.675 6.051 4.770 1.00 0.00 H ATOM 9 HB THR A 9 43.911 8.977 4.495 1.00 0.00 H ATOM 10 HG1 THR A 9 42.405 8.560 6.225 1.00 0.00 H ATOM 11 HG23 THR A 9 42.960 7.336 2.905 1.00 0.00 H ATOM 12 HG21 THR A 9 42.373 6.353 4.269 1.00 0.00 H ATOM 13 HG22 THR A 9 41.704 7.980 3.990 1.00 0.00 H ATOM 14 HN3 THR A 9 46.089 8.412 5.907 1.00 0.00 H ATOM 15 HN2 THR A 9 46.686 6.822 5.868 1.00 0.00 H ATOM 16 HN1 THR A 9 45.316 7.193 6.802 1.00 0.00 H ATOM 17 N PHE A 10 46.399 6.458 2.919 1.00 0.33 N ATOM 18 CA PHE A 10 47.151 6.704 1.656 1.00 0.29 C ATOM 19 C PHE A 10 46.505 5.912 0.516 1.00 0.29 C ATOM 20 O PHE A 10 45.778 4.964 0.740 1.00 0.36 O ATOM 21 CB PHE A 10 48.604 6.256 1.832 1.00 0.30 C ATOM 22 CG PHE A 10 49.423 7.406 2.370 1.00 0.32 C ATOM 23 CD1 PHE A 10 48.979 8.119 3.489 1.00 1.28 C ATOM 24 CD2 PHE A 10 50.625 7.761 1.746 1.00 1.21 C ATOM 25 CE1 PHE A 10 49.737 9.187 3.985 1.00 1.31 C ATOM 26 CE2 PHE A 10 51.382 8.829 2.240 1.00 1.21 C ATOM 27 CZ PHE A 10 50.938 9.542 3.360 1.00 0.39 C ATOM 28 HA PHE A 10 47.126 7.767 1.418 1.00 0.00 H ATOM 29 HB2 PHE A 10 48.645 5.421 2.532 1.00 0.00 H ATOM 30 HB3 PHE A 10 49.007 5.941 0.869 1.00 0.00 H ATOM 31 HD2 PHE A 10 50.971 7.205 0.875 1.00 0.00 H ATOM 32 HE2 PHE A 10 52.317 9.106 1.753 1.00 0.00 H ATOM 33 HZ PHE A 10 51.528 10.374 3.745 1.00 0.00 H ATOM 34 HE1 PHE A 10 49.392 9.742 4.858 1.00 0.00 H ATOM 35 HD1 PHE A 10 48.043 7.843 3.975 1.00 0.00 H ATOM 36 H PHE A 10 46.431 5.521 3.370 1.00 0.00 H ATOM 37 N VAL A 11 46.767 6.291 -0.705 1.00 0.28 N ATOM 38 CA VAL A 11 46.170 5.560 -1.859 1.00 0.31 C ATOM 39 C VAL A 11 47.291 5.039 -2.759 1.00 0.27 C ATOM 40 O VAL A 11 48.121 5.790 -3.229 1.00 0.32 O ATOM 41 CB VAL A 11 45.272 6.507 -2.657 1.00 0.35 C ATOM 42 CG1 VAL A 11 44.391 5.695 -3.608 1.00 0.51 C ATOM 43 CG2 VAL A 11 44.386 7.299 -1.693 1.00 0.47 C ATOM 44 HA VAL A 11 45.575 4.723 -1.493 1.00 0.00 H ATOM 45 HB VAL A 11 45.890 7.195 -3.234 1.00 0.00 H ATOM 46 HG11 VAL A 11 45.023 5.130 -4.293 1.00 0.00 H ATOM 47 HG12 VAL A 11 43.773 5.008 -3.031 1.00 0.00 H ATOM 48 HG13 VAL A 11 43.752 6.371 -4.176 1.00 0.00 H ATOM 49 HG21 VAL A 11 43.769 6.608 -1.118 1.00 0.00 H ATOM 50 HG22 VAL A 11 45.015 7.877 -1.015 1.00 0.00 H ATOM 51 HG23 VAL A 11 43.746 7.974 -2.261 1.00 0.00 H ATOM 52 H VAL A 11 47.393 7.104 -0.873 1.00 0.00 H ATOM 53 N ALA A 12 47.328 3.758 -2.998 1.00 0.29 N ATOM 54 CA ALA A 12 48.405 3.194 -3.859 1.00 0.29 C ATOM 55 C ALA A 12 48.134 3.528 -5.329 1.00 0.28 C ATOM 56 O ALA A 12 47.336 2.884 -5.980 1.00 0.31 O ATOM 57 CB ALA A 12 48.450 1.675 -3.685 1.00 0.36 C ATOM 58 HA ALA A 12 49.360 3.629 -3.565 1.00 0.00 H ATOM 59 HB1 ALA A 12 48.654 1.436 -2.641 1.00 0.00 H ATOM 60 HB2 ALA A 12 47.490 1.249 -3.975 1.00 0.00 H ATOM 61 HB3 ALA A 12 49.238 1.262 -4.315 1.00 0.00 H ATOM 62 H ALA A 12 46.607 3.131 -2.588 1.00 0.00 H ATOM 63 N LEU A 13 48.803 4.524 -5.855 1.00 0.26 N ATOM 64 CA LEU A 13 48.605 4.898 -7.286 1.00 0.29 C ATOM 65 C LEU A 13 48.460 3.631 -8.124 1.00 0.31 C ATOM 66 O LEU A 13 47.755 3.606 -9.113 1.00 0.36 O ATOM 67 CB LEU A 13 49.820 5.688 -7.778 1.00 0.33 C ATOM 68 CG LEU A 13 49.858 7.053 -7.091 1.00 0.40 C ATOM 69 CD1 LEU A 13 51.257 7.654 -7.231 1.00 0.48 C ATOM 70 CD2 LEU A 13 48.836 7.983 -7.749 1.00 0.62 C ATOM 71 HA LEU A 13 47.707 5.508 -7.381 1.00 0.00 H ATOM 72 HB2 LEU A 13 50.731 5.137 -7.542 1.00 0.00 H ATOM 73 HB3 LEU A 13 49.750 5.827 -8.857 1.00 0.00 H ATOM 74 HG LEU A 13 49.616 6.936 -6.035 1.00 0.00 H ATOM 75 HD21 LEU A 13 49.080 8.100 -8.805 1.00 0.00 H ATOM 76 HD22 LEU A 13 47.839 7.553 -7.650 1.00 0.00 H ATOM 77 HD23 LEU A 13 48.864 8.956 -7.259 1.00 0.00 H ATOM 78 HD11 LEU A 13 51.985 6.990 -6.764 1.00 0.00 H ATOM 79 HD12 LEU A 13 51.497 7.771 -8.288 1.00 0.00 H ATOM 80 HD13 LEU A 13 51.284 8.627 -6.741 1.00 0.00 H ATOM 81 H LEU A 13 49.477 5.058 -5.271 1.00 0.00 H ATOM 82 N TYR A 14 49.122 2.575 -7.736 1.00 0.29 N ATOM 83 CA TYR A 14 49.012 1.312 -8.521 1.00 0.32 C ATOM 84 C TYR A 14 49.155 0.105 -7.596 1.00 0.31 C ATOM 85 O TYR A 14 49.436 0.235 -6.421 1.00 0.41 O ATOM 86 CB TYR A 14 50.122 1.252 -9.574 1.00 0.34 C ATOM 87 CG TYR A 14 50.565 2.645 -9.945 1.00 0.35 C ATOM 88 CD1 TYR A 14 49.746 3.448 -10.742 1.00 1.33 C ATOM 89 CD2 TYR A 14 51.804 3.125 -9.504 1.00 1.19 C ATOM 90 CE1 TYR A 14 50.163 4.734 -11.099 1.00 1.37 C ATOM 91 CE2 TYR A 14 52.224 4.411 -9.860 1.00 1.19 C ATOM 92 CZ TYR A 14 51.403 5.216 -10.659 1.00 0.50 C ATOM 93 OH TYR A 14 51.815 6.485 -11.013 1.00 0.60 O ATOM 94 HA TYR A 14 48.036 1.293 -9.007 1.00 0.00 H ATOM 95 HB3 TYR A 14 49.748 0.744 -10.463 1.00 0.00 H ATOM 96 HB2 TYR A 14 50.971 0.699 -9.171 1.00 0.00 H ATOM 97 HD2 TYR A 14 52.442 2.496 -8.883 1.00 0.00 H ATOM 98 HE2 TYR A 14 53.188 4.785 -9.516 1.00 0.00 H ATOM 99 HE1 TYR A 14 49.523 5.362 -11.720 1.00 0.00 H ATOM 100 HD1 TYR A 14 48.782 3.072 -11.086 1.00 0.00 H ATOM 101 HH TYR A 14 51.120 6.912 -11.574 1.00 0.00 H ATOM 102 H TYR A 14 49.721 2.614 -6.887 1.00 0.00 H ATOM 103 N ASP A 15 48.982 -1.073 -8.131 1.00 0.30 N ATOM 104 CA ASP A 15 49.126 -2.299 -7.303 1.00 0.30 C ATOM 105 C ASP A 15 50.616 -2.593 -7.139 1.00 0.28 C ATOM 106 O ASP A 15 51.332 -2.746 -8.109 1.00 0.31 O ATOM 107 CB ASP A 15 48.453 -3.481 -8.008 1.00 0.35 C ATOM 108 CG ASP A 15 47.083 -3.057 -8.544 1.00 0.61 C ATOM 109 OD1 ASP A 15 47.049 -2.261 -9.467 1.00 1.38 O ATOM 110 OD2 ASP A 15 46.090 -3.542 -8.026 1.00 0.99 O ATOM 111 HA ASP A 15 48.657 -2.150 -6.331 1.00 0.00 H ATOM 112 HB2 ASP A 15 49.079 -3.812 -8.837 1.00 0.00 H ATOM 113 HB3 ASP A 15 48.327 -4.300 -7.300 1.00 0.00 H ATOM 114 H ASP A 15 48.743 -1.154 -9.140 1.00 0.00 H ATOM 115 N TYR A 16 51.102 -2.661 -5.932 1.00 0.28 N ATOM 116 CA TYR A 16 52.553 -2.932 -5.754 1.00 0.28 C ATOM 117 C TYR A 16 52.778 -4.417 -5.478 1.00 0.26 C ATOM 118 O TYR A 16 52.181 -4.992 -4.591 1.00 0.30 O ATOM 119 CB TYR A 16 53.101 -2.095 -4.599 1.00 0.33 C ATOM 120 CG TYR A 16 54.460 -2.591 -4.199 1.00 0.32 C ATOM 121 CD1 TYR A 16 55.474 -2.626 -5.148 1.00 1.24 C ATOM 122 CD2 TYR A 16 54.705 -3.000 -2.887 1.00 1.22 C ATOM 123 CE1 TYR A 16 56.750 -3.080 -4.795 1.00 1.26 C ATOM 124 CE2 TYR A 16 55.978 -3.454 -2.526 1.00 1.21 C ATOM 125 CZ TYR A 16 57.001 -3.496 -3.481 1.00 0.35 C ATOM 126 OH TYR A 16 58.257 -3.946 -3.127 1.00 0.38 O ATOM 127 HA TYR A 16 53.079 -2.660 -6.669 1.00 0.00 H ATOM 128 HB3 TYR A 16 52.425 -2.170 -3.747 1.00 0.00 H ATOM 129 HB2 TYR A 16 53.175 -1.054 -4.912 1.00 0.00 H ATOM 130 HD2 TYR A 16 53.907 -2.966 -2.146 1.00 0.00 H ATOM 131 HE2 TYR A 16 56.173 -3.775 -1.503 1.00 0.00 H ATOM 132 HE1 TYR A 16 57.545 -3.110 -5.540 1.00 0.00 H ATOM 133 HD1 TYR A 16 55.276 -2.299 -6.169 1.00 0.00 H ATOM 134 HH TYR A 16 58.854 -3.910 -3.916 1.00 0.00 H ATOM 135 H TYR A 16 50.484 -2.528 -5.106 1.00 0.00 H ATOM 136 N GLU A 17 53.641 -5.037 -6.236 1.00 0.29 N ATOM 137 CA GLU A 17 53.919 -6.486 -6.031 1.00 0.32 C ATOM 138 C GLU A 17 55.149 -6.646 -5.134 1.00 0.36 C ATOM 139 O GLU A 17 56.270 -6.456 -5.563 1.00 0.63 O ATOM 140 CB GLU A 17 54.186 -7.147 -7.384 1.00 0.37 C ATOM 141 CG GLU A 17 53.074 -8.151 -7.691 1.00 1.41 C ATOM 142 CD GLU A 17 53.351 -8.821 -9.038 1.00 2.13 C ATOM 143 OE1 GLU A 17 54.339 -9.530 -9.132 1.00 2.74 O ATOM 144 OE2 GLU A 17 52.570 -8.614 -9.952 1.00 2.71 O ATOM 145 HA GLU A 17 53.059 -6.960 -5.557 1.00 0.00 H ATOM 146 HB2 GLU A 17 54.212 -6.384 -8.162 1.00 0.00 H ATOM 147 HB3 GLU A 17 55.145 -7.665 -7.353 1.00 0.00 H ATOM 148 HG2 GLU A 17 53.041 -8.908 -6.908 1.00 0.00 H ATOM 149 HG3 GLU A 17 52.116 -7.632 -7.733 1.00 0.00 H ATOM 150 H GLU A 17 54.137 -4.516 -6.987 1.00 0.00 H ATOM 151 N SER A 18 54.951 -6.995 -3.892 1.00 0.39 N ATOM 152 CA SER A 18 56.108 -7.167 -2.972 1.00 0.42 C ATOM 153 C SER A 18 56.891 -8.420 -3.369 1.00 0.41 C ATOM 154 O SER A 18 56.449 -9.208 -4.181 1.00 0.58 O ATOM 155 CB SER A 18 55.598 -7.316 -1.539 1.00 0.56 C ATOM 156 OG SER A 18 54.357 -8.010 -1.552 1.00 1.23 O ATOM 157 HA SER A 18 56.760 -6.296 -3.037 1.00 0.00 H ATOM 158 HB2 SER A 18 55.459 -6.329 -1.097 1.00 0.00 H ATOM 159 HB3 SER A 18 56.324 -7.878 -0.950 1.00 0.00 H ATOM 160 HG SER A 18 53.700 -7.498 -2.087 1.00 0.00 H ATOM 161 H SER A 18 53.983 -7.153 -3.545 1.00 0.00 H ATOM 162 N ARG A 19 58.050 -8.611 -2.802 1.00 0.64 N ATOM 163 CA ARG A 19 58.857 -9.815 -3.148 1.00 0.72 C ATOM 164 C ARG A 19 59.470 -10.402 -1.874 1.00 0.76 C ATOM 165 O ARG A 19 60.280 -11.307 -1.924 1.00 0.95 O ATOM 166 CB ARG A 19 59.974 -9.419 -4.116 1.00 0.98 C ATOM 167 CG ARG A 19 59.370 -9.085 -5.482 1.00 1.35 C ATOM 168 CD ARG A 19 60.338 -8.194 -6.264 1.00 1.87 C ATOM 169 NE ARG A 19 60.828 -8.928 -7.465 1.00 2.57 N ATOM 170 CZ ARG A 19 61.893 -8.513 -8.098 1.00 3.16 C ATOM 171 NH1 ARG A 19 62.535 -7.455 -7.680 1.00 3.37 N ATOM 172 NH2 ARG A 19 62.317 -9.158 -9.150 1.00 3.98 N ATOM 173 HA ARG A 19 58.215 -10.560 -3.619 1.00 0.00 H ATOM 174 HB2 ARG A 19 60.500 -8.547 -3.728 1.00 0.00 H ATOM 175 HB3 ARG A 19 60.675 -10.247 -4.221 1.00 0.00 H ATOM 176 HG2 ARG A 19 59.195 -10.006 -6.037 1.00 0.00 H ATOM 177 HG3 ARG A 19 58.425 -8.561 -5.343 1.00 0.00 H ATOM 178 HD2 ARG A 19 61.184 -7.930 -5.629 1.00 0.00 H ATOM 179 HD3 ARG A 19 59.824 -7.286 -6.578 1.00 0.00 H ATOM 180 HE ARG A 19 60.321 -9.772 -7.800 1.00 0.00 H ATOM 181 HH12 ARG A 19 63.382 -7.127 -8.186 1.00 0.00 H ATOM 182 HH11 ARG A 19 62.199 -6.940 -6.841 1.00 0.00 H ATOM 183 HH22 ARG A 19 63.165 -8.829 -9.655 1.00 0.00 H ATOM 184 HH21 ARG A 19 61.807 -10.001 -9.483 1.00 0.00 H ATOM 185 H ARG A 19 58.410 -7.924 -2.109 1.00 0.00 H ATOM 186 N THR A 20 59.090 -9.896 -0.733 1.00 0.74 N ATOM 187 CA THR A 20 59.651 -10.428 0.541 1.00 0.84 C ATOM 188 C THR A 20 58.636 -10.225 1.668 1.00 0.73 C ATOM 189 O THR A 20 57.610 -9.599 1.488 1.00 0.72 O ATOM 190 CB THR A 20 60.947 -9.684 0.879 1.00 1.03 C ATOM 191 OG1 THR A 20 61.123 -8.606 -0.029 1.00 1.69 O ATOM 192 CG2 THR A 20 62.132 -10.645 0.770 1.00 1.36 C ATOM 193 HA THR A 20 59.862 -11.491 0.430 1.00 0.00 H ATOM 194 HB THR A 20 60.889 -9.296 1.896 1.00 0.00 H ATOM 195 HG1 THR A 20 60.356 -7.985 0.045 1.00 0.00 H ATOM 196 HG23 THR A 20 61.994 -11.471 1.468 1.00 0.00 H ATOM 197 HG21 THR A 20 62.191 -11.033 -0.247 1.00 0.00 H ATOM 198 HG22 THR A 20 63.053 -10.114 1.012 1.00 0.00 H ATOM 199 H THR A 20 58.396 -9.122 -0.713 1.00 0.00 H ATOM 200 N GLU A 21 58.912 -10.751 2.830 1.00 0.79 N ATOM 201 CA GLU A 21 57.962 -10.590 3.966 1.00 0.77 C ATOM 202 C GLU A 21 58.116 -9.192 4.568 1.00 0.61 C ATOM 203 O GLU A 21 57.327 -8.770 5.391 1.00 0.64 O ATOM 204 CB GLU A 21 58.266 -11.640 5.037 1.00 0.95 C ATOM 205 CG GLU A 21 57.017 -11.877 5.889 1.00 1.69 C ATOM 206 CD GLU A 21 57.393 -12.688 7.130 1.00 2.04 C ATOM 207 OE1 GLU A 21 57.833 -12.086 8.096 1.00 2.37 O ATOM 208 OE2 GLU A 21 57.234 -13.897 7.094 1.00 2.62 O ATOM 209 HA GLU A 21 56.942 -10.720 3.606 1.00 0.00 H ATOM 210 HB2 GLU A 21 58.562 -12.573 4.558 1.00 0.00 H ATOM 211 HB3 GLU A 21 59.078 -11.287 5.673 1.00 0.00 H ATOM 212 HG2 GLU A 21 56.598 -10.918 6.194 1.00 0.00 H ATOM 213 HG3 GLU A 21 56.278 -12.426 5.306 1.00 0.00 H ATOM 214 H GLU A 21 59.796 -11.283 2.963 1.00 0.00 H ATOM 215 N THR A 22 59.126 -8.471 4.166 1.00 0.53 N ATOM 216 CA THR A 22 59.330 -7.101 4.717 1.00 0.41 C ATOM 217 C THR A 22 58.521 -6.094 3.898 1.00 0.34 C ATOM 218 O THR A 22 58.729 -4.901 3.985 1.00 0.66 O ATOM 219 CB THR A 22 60.815 -6.739 4.645 1.00 0.47 C ATOM 220 OG1 THR A 22 61.426 -7.464 3.587 1.00 0.58 O ATOM 221 CG2 THR A 22 61.494 -7.093 5.968 1.00 0.58 C ATOM 222 HA THR A 22 58.998 -7.075 5.755 1.00 0.00 H ATOM 223 HB THR A 22 60.920 -5.670 4.462 1.00 0.00 H ATOM 224 HG1 THR A 22 60.986 -7.230 2.731 1.00 0.00 H ATOM 225 HG23 THR A 22 61.023 -6.535 6.777 1.00 0.00 H ATOM 226 HG21 THR A 22 61.390 -8.162 6.153 1.00 0.00 H ATOM 227 HG22 THR A 22 62.551 -6.833 5.913 1.00 0.00 H ATOM 228 H THR A 22 59.789 -8.852 3.461 1.00 0.00 H ATOM 229 N ASP A 23 57.600 -6.563 3.101 1.00 0.35 N ATOM 230 CA ASP A 23 56.786 -5.624 2.280 1.00 0.25 C ATOM 231 C ASP A 23 55.443 -6.269 1.935 1.00 0.27 C ATOM 232 O ASP A 23 55.330 -7.474 1.829 1.00 0.36 O ATOM 233 CB ASP A 23 57.538 -5.289 0.990 1.00 0.36 C ATOM 234 CG ASP A 23 59.038 -5.206 1.280 1.00 0.64 C ATOM 235 OD1 ASP A 23 59.674 -6.247 1.308 1.00 1.31 O ATOM 236 OD2 ASP A 23 59.524 -4.104 1.471 1.00 1.37 O ATOM 237 HA ASP A 23 56.611 -4.710 2.847 1.00 0.00 H ATOM 238 HB2 ASP A 23 57.353 -6.067 0.249 1.00 0.00 H ATOM 239 HB3 ASP A 23 57.189 -4.331 0.604 1.00 0.00 H ATOM 240 H ASP A 23 57.435 -7.588 3.039 1.00 0.00 H ATOM 241 N LEU A 24 54.425 -5.472 1.758 1.00 0.26 N ATOM 242 CA LEU A 24 53.088 -6.034 1.419 1.00 0.35 C ATOM 243 C LEU A 24 52.651 -5.509 0.051 1.00 0.31 C ATOM 244 O LEU A 24 52.806 -4.344 -0.258 1.00 0.41 O ATOM 245 CB LEU A 24 52.071 -5.610 2.479 1.00 0.45 C ATOM 246 CG LEU A 24 52.017 -6.664 3.586 1.00 0.58 C ATOM 247 CD1 LEU A 24 51.075 -6.192 4.694 1.00 1.43 C ATOM 248 CD2 LEU A 24 51.502 -7.984 3.008 1.00 1.30 C ATOM 249 HA LEU A 24 53.146 -7.122 1.390 1.00 0.00 H ATOM 250 HB2 LEU A 24 52.368 -4.651 2.904 1.00 0.00 H ATOM 251 HB3 LEU A 24 51.087 -5.514 2.020 1.00 0.00 H ATOM 252 HG LEU A 24 53.016 -6.811 3.996 1.00 0.00 H ATOM 253 HD21 LEU A 24 50.503 -7.835 2.598 1.00 0.00 H ATOM 254 HD22 LEU A 24 52.174 -8.320 2.218 1.00 0.00 H ATOM 255 HD23 LEU A 24 51.464 -8.735 3.798 1.00 0.00 H ATOM 256 HD11 LEU A 24 51.442 -5.251 5.105 1.00 0.00 H ATOM 257 HD12 LEU A 24 50.076 -6.045 4.282 1.00 0.00 H ATOM 258 HD13 LEU A 24 51.038 -6.944 5.482 1.00 0.00 H ATOM 259 H LEU A 24 54.547 -4.444 1.854 1.00 0.00 H ATOM 260 N SER A 25 52.107 -6.360 -0.773 1.00 0.29 N ATOM 261 CA SER A 25 51.662 -5.913 -2.122 1.00 0.28 C ATOM 262 C SER A 25 50.280 -5.269 -2.018 1.00 0.28 C ATOM 263 O SER A 25 49.391 -5.792 -1.376 1.00 0.31 O ATOM 264 CB SER A 25 51.582 -7.121 -3.056 1.00 0.32 C ATOM 265 OG SER A 25 51.978 -8.290 -2.350 1.00 0.38 O ATOM 266 HA SER A 25 52.375 -5.188 -2.515 1.00 0.00 H ATOM 267 HB2 SER A 25 52.245 -6.968 -3.907 1.00 0.00 H ATOM 268 HB3 SER A 25 50.558 -7.239 -3.411 1.00 0.00 H ATOM 269 HG SER A 25 52.908 -8.181 -2.028 1.00 0.00 H ATOM 270 H SER A 25 51.984 -7.353 -0.488 1.00 0.00 H ATOM 271 N PHE A 26 50.080 -4.147 -2.656 1.00 0.27 N ATOM 272 CA PHE A 26 48.740 -3.501 -2.591 1.00 0.30 C ATOM 273 C PHE A 26 48.169 -3.358 -4.000 1.00 0.31 C ATOM 274 O PHE A 26 48.797 -3.720 -4.975 1.00 0.32 O ATOM 275 CB PHE A 26 48.825 -2.119 -1.930 1.00 0.30 C ATOM 276 CG PHE A 26 50.073 -1.376 -2.344 1.00 0.24 C ATOM 277 CD1 PHE A 26 50.157 -0.810 -3.619 1.00 1.19 C ATOM 278 CD2 PHE A 26 51.123 -1.210 -1.434 1.00 1.27 C ATOM 279 CE1 PHE A 26 51.290 -0.076 -3.987 1.00 1.22 C ATOM 280 CE2 PHE A 26 52.261 -0.484 -1.805 1.00 1.25 C ATOM 281 CZ PHE A 26 52.343 0.087 -3.079 1.00 0.28 C ATOM 282 HA PHE A 26 48.086 -4.132 -1.989 1.00 0.00 H ATOM 283 HB2 PHE A 26 47.953 -1.534 -2.221 1.00 0.00 H ATOM 284 HB3 PHE A 26 48.832 -2.245 -0.847 1.00 0.00 H ATOM 285 HD2 PHE A 26 51.055 -1.646 -0.437 1.00 0.00 H ATOM 286 HE2 PHE A 26 53.084 -0.364 -1.100 1.00 0.00 H ATOM 287 HZ PHE A 26 53.226 0.658 -3.365 1.00 0.00 H ATOM 288 HE1 PHE A 26 51.353 0.369 -4.980 1.00 0.00 H ATOM 289 HD1 PHE A 26 49.339 -0.940 -4.328 1.00 0.00 H ATOM 290 H PHE A 26 50.848 -3.710 -3.204 1.00 0.00 H ATOM 291 N LYS A 27 46.975 -2.843 -4.114 1.00 0.35 N ATOM 292 CA LYS A 27 46.358 -2.684 -5.460 1.00 0.38 C ATOM 293 C LYS A 27 46.127 -1.200 -5.749 1.00 0.35 C ATOM 294 O LYS A 27 46.355 -0.351 -4.910 1.00 0.37 O ATOM 295 CB LYS A 27 45.018 -3.422 -5.496 1.00 0.46 C ATOM 296 CG LYS A 27 45.262 -4.920 -5.691 1.00 1.04 C ATOM 297 CD LYS A 27 43.950 -5.681 -5.487 1.00 1.38 C ATOM 298 CE LYS A 27 43.996 -6.995 -6.268 1.00 1.92 C ATOM 299 NZ LYS A 27 42.886 -7.020 -7.261 1.00 2.59 N ATOM 300 HA LYS A 27 47.026 -3.100 -6.214 1.00 0.00 H ATOM 301 HB2 LYS A 27 44.489 -3.260 -4.557 1.00 0.00 H ATOM 302 HB3 LYS A 27 44.416 -3.042 -6.321 1.00 0.00 H ATOM 303 HG2 LYS A 27 45.634 -5.100 -6.700 1.00 0.00 H ATOM 304 HG3 LYS A 27 45.999 -5.266 -4.967 1.00 0.00 H ATOM 305 HD2 LYS A 27 43.814 -5.893 -4.427 1.00 0.00 H ATOM 306 HD3 LYS A 27 43.118 -5.074 -5.845 1.00 0.00 H ATOM 307 HE2 LYS A 27 43.886 -7.832 -5.579 1.00 0.00 H ATOM 308 HE3 LYS A 27 44.951 -7.076 -6.787 1.00 0.00 H ATOM 309 HZ1 LYS A 27 41.976 -6.943 -6.764 1.00 0.00 H ATOM 310 HZ2 LYS A 27 42.992 -6.221 -7.918 1.00 0.00 H ATOM 311 HZ3 LYS A 27 42.918 -7.914 -7.792 1.00 0.00 H ATOM 312 H LYS A 27 46.455 -2.544 -3.265 1.00 0.00 H ATOM 313 N LYS A 28 45.674 -0.881 -6.931 1.00 0.34 N ATOM 314 CA LYS A 28 45.426 0.547 -7.276 1.00 0.36 C ATOM 315 C LYS A 28 44.157 1.027 -6.570 1.00 0.38 C ATOM 316 O LYS A 28 43.095 0.459 -6.727 1.00 0.56 O ATOM 317 CB LYS A 28 45.251 0.683 -8.790 1.00 0.42 C ATOM 318 CG LYS A 28 44.978 2.146 -9.143 1.00 0.71 C ATOM 319 CD LYS A 28 44.965 2.310 -10.663 1.00 1.22 C ATOM 320 CE LYS A 28 43.617 2.882 -11.103 1.00 1.66 C ATOM 321 NZ LYS A 28 43.797 3.663 -12.359 1.00 2.22 N ATOM 322 HA LYS A 28 46.273 1.152 -6.953 1.00 0.00 H ATOM 323 HB2 LYS A 28 46.160 0.351 -9.292 1.00 0.00 H ATOM 324 HB3 LYS A 28 44.412 0.068 -9.116 1.00 0.00 H ATOM 325 HG2 LYS A 28 44.011 2.444 -8.737 1.00 0.00 H ATOM 326 HG3 LYS A 28 45.759 2.775 -8.716 1.00 0.00 H ATOM 327 HD2 LYS A 28 45.763 2.989 -10.962 1.00 0.00 H ATOM 328 HD3 LYS A 28 45.120 1.340 -11.135 1.00 0.00 H ATOM 329 HE2 LYS A 28 43.226 3.534 -10.322 1.00 0.00 H ATOM 330 HE3 LYS A 28 42.916 2.066 -11.279 1.00 0.00 H ATOM 331 HZ1 LYS A 28 44.466 4.441 -12.189 1.00 0.00 H ATOM 332 HZ2 LYS A 28 44.170 3.039 -13.103 1.00 0.00 H ATOM 333 HZ3 LYS A 28 42.880 4.052 -12.658 1.00 0.00 H ATOM 334 H LYS A 28 45.486 -1.625 -7.633 1.00 0.00 H ATOM 335 N GLY A 29 44.260 2.068 -5.790 1.00 0.34 N ATOM 336 CA GLY A 29 43.059 2.583 -5.072 1.00 0.40 C ATOM 337 C GLY A 29 42.978 1.939 -3.687 1.00 0.37 C ATOM 338 O GLY A 29 42.155 2.304 -2.871 1.00 0.43 O ATOM 339 HA3 GLY A 29 42.162 2.337 -5.640 1.00 0.00 H ATOM 340 HA2 GLY A 29 43.135 3.665 -4.966 1.00 0.00 H ATOM 341 H GLY A 29 45.180 2.538 -5.669 1.00 0.00 H ATOM 342 N GLU A 30 43.826 0.985 -3.414 1.00 0.34 N ATOM 343 CA GLU A 30 43.795 0.323 -2.080 1.00 0.35 C ATOM 344 C GLU A 30 44.269 1.309 -1.012 1.00 0.31 C ATOM 345 O GLU A 30 45.263 1.989 -1.178 1.00 0.35 O ATOM 346 CB GLU A 30 44.720 -0.896 -2.093 1.00 0.40 C ATOM 347 CG GLU A 30 44.693 -1.571 -0.720 1.00 0.52 C ATOM 348 CD GLU A 30 44.628 -3.089 -0.899 1.00 0.65 C ATOM 349 OE1 GLU A 30 45.439 -3.613 -1.645 1.00 0.70 O ATOM 350 OE2 GLU A 30 43.769 -3.702 -0.287 1.00 1.38 O ATOM 351 HA GLU A 30 42.777 0.004 -1.856 1.00 0.00 H ATOM 352 HB2 GLU A 30 44.381 -1.601 -2.852 1.00 0.00 H ATOM 353 HB3 GLU A 30 45.737 -0.578 -2.322 1.00 0.00 H ATOM 354 HG2 GLU A 30 45.595 -1.308 -0.168 1.00 0.00 H ATOM 355 HG3 GLU A 30 43.818 -1.232 -0.166 1.00 0.00 H ATOM 356 H GLU A 30 44.522 0.688 -4.127 1.00 0.00 H ATOM 357 N ARG A 31 43.566 1.394 0.083 1.00 0.35 N ATOM 358 CA ARG A 31 43.978 2.337 1.160 1.00 0.34 C ATOM 359 C ARG A 31 44.938 1.628 2.116 1.00 0.29 C ATOM 360 O ARG A 31 44.711 0.504 2.519 1.00 0.48 O ATOM 361 CB ARG A 31 42.743 2.804 1.931 1.00 0.48 C ATOM 362 CG ARG A 31 41.919 3.747 1.052 1.00 0.84 C ATOM 363 CD ARG A 31 40.459 3.291 1.045 1.00 1.41 C ATOM 364 NE ARG A 31 39.587 4.409 1.502 1.00 1.87 N ATOM 365 CZ ARG A 31 38.291 4.333 1.356 1.00 2.61 C ATOM 366 NH1 ARG A 31 37.753 3.276 0.808 1.00 3.12 N ATOM 367 NH2 ARG A 31 37.532 5.315 1.758 1.00 3.32 N ATOM 368 HA ARG A 31 44.476 3.200 0.717 1.00 0.00 H ATOM 369 HB2 ARG A 31 42.137 1.940 2.205 1.00 0.00 H ATOM 370 HB3 ARG A 31 43.055 3.329 2.834 1.00 0.00 H ATOM 371 HG2 ARG A 31 41.982 4.761 1.448 1.00 0.00 H ATOM 372 HG3 ARG A 31 42.310 3.731 0.035 1.00 0.00 H ATOM 373 HD2 ARG A 31 40.341 2.440 1.716 1.00 0.00 H ATOM 374 HD3 ARG A 31 40.175 2.998 0.034 1.00 0.00 H ATOM 375 HE ARG A 31 40.011 5.252 1.938 1.00 0.00 H ATOM 376 HH12 ARG A 31 36.721 3.218 0.693 1.00 0.00 H ATOM 377 HH11 ARG A 31 38.357 2.492 0.487 1.00 0.00 H ATOM 378 HH22 ARG A 31 36.500 5.256 1.642 1.00 0.00 H ATOM 379 HH21 ARG A 31 37.959 6.157 2.194 1.00 0.00 H ATOM 380 H ARG A 31 42.718 0.804 0.204 1.00 0.00 H ATOM 381 N LEU A 32 46.009 2.275 2.482 1.00 0.26 N ATOM 382 CA LEU A 32 46.983 1.639 3.412 1.00 0.29 C ATOM 383 C LEU A 32 47.288 2.599 4.563 1.00 0.24 C ATOM 384 O LEU A 32 47.395 3.794 4.374 1.00 0.29 O ATOM 385 CB LEU A 32 48.275 1.321 2.656 1.00 0.40 C ATOM 386 CG LEU A 32 48.012 0.215 1.634 1.00 0.57 C ATOM 387 CD1 LEU A 32 48.019 0.809 0.224 1.00 0.90 C ATOM 388 CD2 LEU A 32 49.107 -0.848 1.742 1.00 0.76 C ATOM 389 HA LEU A 32 46.559 0.717 3.810 1.00 0.00 H ATOM 390 HB2 LEU A 32 48.624 2.216 2.141 1.00 0.00 H ATOM 391 HB3 LEU A 32 49.037 0.989 3.362 1.00 0.00 H ATOM 392 HG LEU A 32 47.041 -0.239 1.832 1.00 0.00 H ATOM 393 HD21 LEU A 32 50.076 -0.391 1.543 1.00 0.00 H ATOM 394 HD22 LEU A 32 49.103 -1.271 2.746 1.00 0.00 H ATOM 395 HD23 LEU A 32 48.919 -1.637 1.013 1.00 0.00 H ATOM 396 HD11 LEU A 32 47.240 1.568 0.147 1.00 0.00 H ATOM 397 HD12 LEU A 32 48.990 1.262 0.027 1.00 0.00 H ATOM 398 HD13 LEU A 32 47.831 0.019 -0.503 1.00 0.00 H ATOM 399 H LEU A 32 46.183 3.236 2.124 1.00 0.00 H ATOM 400 N GLN A 33 47.432 2.087 5.754 1.00 0.26 N ATOM 401 CA GLN A 33 47.733 2.974 6.913 1.00 0.29 C ATOM 402 C GLN A 33 49.245 3.196 7.000 1.00 0.28 C ATOM 403 O GLN A 33 49.978 2.353 7.476 1.00 0.51 O ATOM 404 CB GLN A 33 47.236 2.317 8.203 1.00 0.38 C ATOM 405 CG GLN A 33 46.045 3.107 8.752 1.00 0.98 C ATOM 406 CD GLN A 33 45.952 2.905 10.265 1.00 1.37 C ATOM 407 OE1 GLN A 33 46.911 3.122 10.979 1.00 2.05 O ATOM 408 NE2 GLN A 33 44.829 2.497 10.789 1.00 2.07 N ATOM 409 HA GLN A 33 47.231 3.932 6.780 1.00 0.00 H ATOM 410 HB2 GLN A 33 46.928 1.293 7.994 1.00 0.00 H ATOM 411 HB3 GLN A 33 48.039 2.310 8.940 1.00 0.00 H ATOM 412 HG2 GLN A 33 46.180 4.166 8.534 1.00 0.00 H ATOM 413 HG3 GLN A 33 45.127 2.755 8.281 1.00 0.00 H ATOM 414 HE22 GLN A 33 44.008 2.311 10.179 1.00 0.00 H ATOM 415 HE21 GLN A 33 44.755 2.358 11.817 1.00 0.00 H ATOM 416 H GLN A 33 47.337 1.061 5.895 1.00 0.00 H ATOM 417 N ILE A 34 49.717 4.323 6.541 1.00 0.35 N ATOM 418 CA ILE A 34 51.181 4.593 6.594 1.00 0.33 C ATOM 419 C ILE A 34 51.663 4.528 8.046 1.00 0.33 C ATOM 420 O ILE A 34 50.940 4.850 8.967 1.00 0.49 O ATOM 421 CB ILE A 34 51.470 5.981 6.020 1.00 0.36 C ATOM 422 CG1 ILE A 34 51.258 5.958 4.504 1.00 0.34 C ATOM 423 CG2 ILE A 34 52.918 6.370 6.322 1.00 0.47 C ATOM 424 CD1 ILE A 34 52.073 4.815 3.894 1.00 0.41 C ATOM 425 HA ILE A 34 51.707 3.842 6.004 1.00 0.00 H ATOM 426 HB ILE A 34 50.796 6.708 6.474 1.00 0.00 H ATOM 427 HG12 ILE A 34 50.201 5.807 4.287 1.00 0.00 H ATOM 428 HG13 ILE A 34 51.584 6.906 4.076 1.00 0.00 H ATOM 429 HD11 ILE A 34 53.130 4.967 4.112 1.00 0.00 H ATOM 430 HD12 ILE A 34 51.745 3.868 4.322 1.00 0.00 H ATOM 431 HD13 ILE A 34 51.922 4.799 2.815 1.00 0.00 H ATOM 432 HG21 ILE A 34 53.071 6.385 7.401 1.00 0.00 H ATOM 433 HG22 ILE A 34 53.591 5.642 5.868 1.00 0.00 H ATOM 434 HG23 ILE A 34 53.120 7.359 5.912 1.00 0.00 H ATOM 435 H ILE A 34 49.071 5.032 6.139 1.00 0.00 H ATOM 436 N VAL A 35 52.883 4.115 8.252 1.00 0.28 N ATOM 437 CA VAL A 35 53.425 4.026 9.635 1.00 0.28 C ATOM 438 C VAL A 35 54.653 4.925 9.744 1.00 0.35 C ATOM 439 O VAL A 35 54.616 5.983 10.341 1.00 0.45 O ATOM 440 CB VAL A 35 53.832 2.581 9.925 1.00 0.25 C ATOM 441 CG1 VAL A 35 54.392 2.482 11.345 1.00 0.31 C ATOM 442 CG2 VAL A 35 52.609 1.669 9.796 1.00 0.25 C ATOM 443 HA VAL A 35 52.667 4.343 10.351 1.00 0.00 H ATOM 444 HB VAL A 35 54.595 2.270 9.211 1.00 0.00 H ATOM 445 HG11 VAL A 35 55.264 3.130 11.437 1.00 0.00 H ATOM 446 HG12 VAL A 35 53.629 2.794 12.058 1.00 0.00 H ATOM 447 HG13 VAL A 35 54.681 1.451 11.549 1.00 0.00 H ATOM 448 HG21 VAL A 35 51.847 1.982 10.510 1.00 0.00 H ATOM 449 HG22 VAL A 35 52.211 1.738 8.784 1.00 0.00 H ATOM 450 HG23 VAL A 35 52.902 0.640 10.003 1.00 0.00 H ATOM 451 H VAL A 35 53.481 3.846 7.445 1.00 0.00 H ATOM 452 N ASN A 36 55.739 4.509 9.160 1.00 0.36 N ATOM 453 CA ASN A 36 56.979 5.330 9.209 1.00 0.46 C ATOM 454 C ASN A 36 57.338 5.768 7.789 1.00 0.38 C ATOM 455 O ASN A 36 57.645 4.954 6.939 1.00 0.39 O ATOM 456 CB ASN A 36 58.122 4.499 9.795 1.00 0.62 C ATOM 457 CG ASN A 36 58.628 5.158 11.080 1.00 1.42 C ATOM 458 OD1 ASN A 36 58.564 6.363 11.223 1.00 2.28 O ATOM 459 ND2 ASN A 36 59.131 4.414 12.026 1.00 1.97 N ATOM 460 HA ASN A 36 56.818 6.207 9.837 1.00 0.00 H ATOM 461 HB2 ASN A 36 57.763 3.494 10.019 1.00 0.00 H ATOM 462 HB3 ASN A 36 58.936 4.440 9.072 1.00 0.00 H ATOM 463 HD22 ASN A 36 59.185 3.383 11.903 1.00 0.00 H ATOM 464 HD21 ASN A 36 59.478 4.852 12.903 1.00 0.00 H ATOM 465 H ASN A 36 55.740 3.599 8.657 1.00 0.00 H ATOM 466 N ASN A 37 57.292 7.045 7.520 1.00 0.40 N ATOM 467 CA ASN A 37 57.623 7.527 6.150 1.00 0.41 C ATOM 468 C ASN A 37 58.813 8.485 6.212 1.00 0.41 C ATOM 469 O ASN A 37 59.052 9.252 5.300 1.00 0.78 O ATOM 470 CB ASN A 37 56.413 8.258 5.563 1.00 0.53 C ATOM 471 CG ASN A 37 55.991 9.385 6.507 1.00 0.88 C ATOM 472 OD1 ASN A 37 56.751 9.795 7.361 1.00 1.77 O ATOM 473 ND2 ASN A 37 54.801 9.907 6.388 1.00 1.42 N ATOM 474 HA ASN A 37 57.879 6.675 5.520 1.00 0.00 H ATOM 475 HB2 ASN A 37 56.677 8.677 4.592 1.00 0.00 H ATOM 476 HB3 ASN A 37 55.588 7.556 5.442 1.00 0.00 H ATOM 477 HD22 ASN A 37 54.150 9.556 5.657 1.00 0.00 H ATOM 478 HD21 ASN A 37 54.504 10.674 7.024 1.00 0.00 H ATOM 479 H ASN A 37 57.025 7.724 8.261 1.00 0.00 H ATOM 480 N THR A 38 59.563 8.451 7.278 1.00 0.55 N ATOM 481 CA THR A 38 60.736 9.362 7.390 1.00 0.54 C ATOM 482 C THR A 38 62.029 8.548 7.301 1.00 0.57 C ATOM 483 O THR A 38 63.116 9.085 7.381 1.00 0.76 O ATOM 484 CB THR A 38 60.687 10.095 8.733 1.00 0.61 C ATOM 485 OG1 THR A 38 61.715 11.074 8.773 1.00 0.64 O ATOM 486 CG2 THR A 38 60.889 9.092 9.870 1.00 0.71 C ATOM 487 HA THR A 38 60.708 10.088 6.577 1.00 0.00 H ATOM 488 HB THR A 38 59.718 10.581 8.848 1.00 0.00 H ATOM 489 HG1 THR A 38 62.595 10.632 8.669 1.00 0.00 H ATOM 490 HG23 THR A 38 60.098 8.342 9.836 1.00 0.00 H ATOM 491 HG21 THR A 38 61.858 8.606 9.756 1.00 0.00 H ATOM 492 HG22 THR A 38 60.854 9.616 10.825 1.00 0.00 H ATOM 493 H THR A 38 59.342 7.789 8.049 1.00 0.00 H ATOM 494 N GLU A 39 61.922 7.258 7.138 1.00 0.56 N ATOM 495 CA GLU A 39 63.147 6.417 7.046 1.00 0.64 C ATOM 496 C GLU A 39 63.625 6.367 5.596 1.00 0.54 C ATOM 497 O GLU A 39 64.659 6.906 5.253 1.00 0.73 O ATOM 498 CB GLU A 39 62.830 4.999 7.526 1.00 0.76 C ATOM 499 CG GLU A 39 63.950 4.509 8.445 1.00 1.59 C ATOM 500 CD GLU A 39 64.006 5.390 9.695 1.00 2.30 C ATOM 501 OE1 GLU A 39 63.007 5.460 10.392 1.00 2.84 O ATOM 502 OE2 GLU A 39 65.047 5.979 9.934 1.00 2.93 O ATOM 503 HA GLU A 39 63.929 6.847 7.672 1.00 0.00 H ATOM 504 HB2 GLU A 39 61.887 5.002 8.072 1.00 0.00 H ATOM 505 HB3 GLU A 39 62.748 4.334 6.666 1.00 0.00 H ATOM 506 HG2 GLU A 39 63.756 3.477 8.736 1.00 0.00 H ATOM 507 HG3 GLU A 39 64.903 4.564 7.918 1.00 0.00 H ATOM 508 H GLU A 39 60.982 6.818 7.072 1.00 0.00 H ATOM 509 N GLY A 40 62.882 5.723 4.742 1.00 0.38 N ATOM 510 CA GLY A 40 63.296 5.636 3.314 1.00 0.31 C ATOM 511 C GLY A 40 62.065 5.696 2.409 1.00 0.24 C ATOM 512 O GLY A 40 60.949 5.502 2.848 1.00 0.27 O ATOM 513 HA3 GLY A 40 63.822 4.696 3.147 1.00 0.00 H ATOM 514 HA2 GLY A 40 63.959 6.469 3.078 1.00 0.00 H ATOM 515 H GLY A 40 62.000 5.270 5.057 1.00 0.00 H ATOM 516 N ASP A 41 62.260 5.961 1.144 1.00 0.29 N ATOM 517 CA ASP A 41 61.103 6.028 0.208 1.00 0.31 C ATOM 518 C ASP A 41 60.165 4.854 0.488 1.00 0.27 C ATOM 519 O ASP A 41 58.975 4.924 0.251 1.00 0.31 O ATOM 520 CB ASP A 41 61.606 5.951 -1.235 1.00 0.42 C ATOM 521 CG ASP A 41 62.314 7.257 -1.599 1.00 0.53 C ATOM 522 OD1 ASP A 41 63.477 7.394 -1.254 1.00 1.15 O ATOM 523 OD2 ASP A 41 61.682 8.098 -2.216 1.00 1.31 O ATOM 524 HA ASP A 41 60.568 6.967 0.351 1.00 0.00 H ATOM 525 HB2 ASP A 41 62.304 5.120 -1.333 1.00 0.00 H ATOM 526 HB3 ASP A 41 60.762 5.796 -1.907 1.00 0.00 H ATOM 527 H ASP A 41 63.224 6.125 0.790 1.00 0.00 H ATOM 528 N TRP A 42 60.694 3.778 0.999 1.00 0.21 N ATOM 529 CA TRP A 42 59.840 2.600 1.310 1.00 0.19 C ATOM 530 C TRP A 42 59.253 2.775 2.711 1.00 0.19 C ATOM 531 O TRP A 42 59.876 2.452 3.701 1.00 0.30 O ATOM 532 CB TRP A 42 60.690 1.329 1.251 1.00 0.18 C ATOM 533 CG TRP A 42 60.999 1.017 -0.177 1.00 0.17 C ATOM 534 CD1 TRP A 42 61.963 1.612 -0.917 1.00 0.19 C ATOM 535 CD2 TRP A 42 60.352 0.051 -1.048 1.00 0.18 C ATOM 536 NE1 TRP A 42 61.945 1.072 -2.192 1.00 0.20 N ATOM 537 CE2 TRP A 42 60.966 0.104 -2.322 1.00 0.20 C ATOM 538 CE3 TRP A 42 59.299 -0.855 -0.853 1.00 0.20 C ATOM 539 CZ2 TRP A 42 60.544 -0.720 -3.371 1.00 0.22 C ATOM 540 CZ3 TRP A 42 58.872 -1.684 -1.901 1.00 0.23 C ATOM 541 CH2 TRP A 42 59.492 -1.616 -3.159 1.00 0.24 C ATOM 542 HA TRP A 42 59.031 2.518 0.584 1.00 0.00 H ATOM 543 HB2 TRP A 42 61.618 1.484 1.801 1.00 0.00 H ATOM 544 HB3 TRP A 42 60.140 0.500 1.696 1.00 0.00 H ATOM 545 HE1 TRP A 42 62.588 1.359 -2.957 1.00 0.00 H ATOM 546 HD1 TRP A 42 62.642 2.389 -0.567 1.00 0.00 H ATOM 547 HZ2 TRP A 42 61.031 -0.664 -4.345 1.00 0.00 H ATOM 548 HH2 TRP A 42 59.153 -2.261 -3.970 1.00 0.00 H ATOM 549 HZ3 TRP A 42 58.054 -2.385 -1.738 1.00 0.00 H ATOM 550 HE3 TRP A 42 58.809 -0.915 0.119 1.00 0.00 H ATOM 551 H TRP A 42 61.716 3.743 1.190 1.00 0.00 H ATOM 552 N TRP A 43 58.062 3.300 2.800 1.00 0.21 N ATOM 553 CA TRP A 43 57.436 3.518 4.136 1.00 0.22 C ATOM 554 C TRP A 43 56.760 2.234 4.610 1.00 0.22 C ATOM 555 O TRP A 43 56.433 1.367 3.828 1.00 0.24 O ATOM 556 CB TRP A 43 56.400 4.631 4.022 1.00 0.23 C ATOM 557 CG TRP A 43 57.007 5.784 3.295 1.00 0.23 C ATOM 558 CD1 TRP A 43 58.319 6.115 3.313 1.00 0.24 C ATOM 559 CD2 TRP A 43 56.350 6.756 2.443 1.00 0.25 C ATOM 560 NE1 TRP A 43 58.506 7.238 2.527 1.00 0.27 N ATOM 561 CE2 TRP A 43 57.319 7.670 1.967 1.00 0.27 C ATOM 562 CE3 TRP A 43 55.017 6.929 2.046 1.00 0.28 C ATOM 563 CZ2 TRP A 43 56.972 8.724 1.120 1.00 0.31 C ATOM 564 CZ3 TRP A 43 54.661 7.986 1.193 1.00 0.32 C ATOM 565 CH2 TRP A 43 55.638 8.883 0.731 1.00 0.33 C ATOM 566 HA TRP A 43 58.203 3.799 4.857 1.00 0.00 H ATOM 567 HB2 TRP A 43 55.531 4.268 3.473 1.00 0.00 H ATOM 568 HB3 TRP A 43 56.092 4.948 5.018 1.00 0.00 H ATOM 569 HE1 TRP A 43 59.426 7.700 2.376 1.00 0.00 H ATOM 570 HD1 TRP A 43 59.100 5.584 3.857 1.00 0.00 H ATOM 571 HZ2 TRP A 43 57.734 9.417 0.765 1.00 0.00 H ATOM 572 HH2 TRP A 43 55.357 9.703 0.070 1.00 0.00 H ATOM 573 HZ3 TRP A 43 53.622 8.111 0.888 1.00 0.00 H ATOM 574 HE3 TRP A 43 54.252 6.239 2.402 1.00 0.00 H ATOM 575 H TRP A 43 57.547 3.567 1.937 1.00 0.00 H ATOM 576 N LEU A 44 56.550 2.105 5.887 1.00 0.24 N ATOM 577 CA LEU A 44 55.899 0.873 6.408 1.00 0.25 C ATOM 578 C LEU A 44 54.389 1.069 6.465 1.00 0.29 C ATOM 579 O LEU A 44 53.895 1.903 7.190 1.00 0.58 O ATOM 580 CB LEU A 44 56.425 0.569 7.804 1.00 0.29 C ATOM 581 CG LEU A 44 56.143 -0.893 8.131 1.00 0.32 C ATOM 582 CD1 LEU A 44 56.817 -1.790 7.090 1.00 0.45 C ATOM 583 CD2 LEU A 44 56.704 -1.209 9.510 1.00 0.41 C ATOM 584 HA LEU A 44 56.128 0.040 5.743 1.00 0.00 H ATOM 585 HB2 LEU A 44 57.499 0.751 7.838 1.00 0.00 H ATOM 586 HB3 LEU A 44 55.926 1.210 8.531 1.00 0.00 H ATOM 587 HG LEU A 44 55.068 -1.072 8.119 1.00 0.00 H ATOM 588 HD21 LEU A 44 57.779 -1.032 9.513 1.00 0.00 H ATOM 589 HD22 LEU A 44 56.227 -0.567 10.251 1.00 0.00 H ATOM 590 HD23 LEU A 44 56.506 -2.253 9.751 1.00 0.00 H ATOM 591 HD11 LEU A 44 56.423 -1.556 6.101 1.00 0.00 H ATOM 592 HD12 LEU A 44 57.893 -1.616 7.104 1.00 0.00 H ATOM 593 HD13 LEU A 44 56.614 -2.835 7.326 1.00 0.00 H ATOM 594 H LEU A 44 56.836 2.861 6.542 1.00 0.00 H ATOM 595 N ALA A 45 53.645 0.311 5.711 1.00 0.29 N ATOM 596 CA ALA A 45 52.170 0.483 5.743 1.00 0.31 C ATOM 597 C ALA A 45 51.505 -0.755 6.346 1.00 0.26 C ATOM 598 O ALA A 45 52.033 -1.849 6.295 1.00 0.39 O ATOM 599 CB ALA A 45 51.650 0.701 4.321 1.00 0.44 C ATOM 600 HA ALA A 45 51.929 1.349 6.359 1.00 0.00 H ATOM 601 HB1 ALA A 45 52.111 1.594 3.900 1.00 0.00 H ATOM 602 HB2 ALA A 45 51.902 -0.164 3.707 1.00 0.00 H ATOM 603 HB3 ALA A 45 50.568 0.827 4.347 1.00 0.00 H ATOM 604 H ALA A 45 54.078 -0.406 5.094 1.00 0.00 H ATOM 605 N HIS A 46 50.344 -0.581 6.916 1.00 0.19 N ATOM 606 CA HIS A 46 49.622 -1.731 7.527 1.00 0.25 C ATOM 607 C HIS A 46 48.238 -1.851 6.880 1.00 0.38 C ATOM 608 O HIS A 46 47.452 -0.925 6.899 1.00 0.44 O ATOM 609 CB HIS A 46 49.476 -1.490 9.035 1.00 0.39 C ATOM 610 CG HIS A 46 48.399 -2.379 9.599 1.00 0.54 C ATOM 611 ND1 HIS A 46 48.678 -3.611 10.169 1.00 0.64 N ATOM 612 CD2 HIS A 46 47.038 -2.225 9.687 1.00 0.90 C ATOM 613 CE1 HIS A 46 47.510 -4.146 10.570 1.00 0.75 C ATOM 614 NE2 HIS A 46 46.478 -3.342 10.300 1.00 0.93 N ATOM 615 HA HIS A 46 50.179 -2.654 7.364 1.00 0.00 H ATOM 616 HB2 HIS A 46 50.422 -1.711 9.529 1.00 0.00 H ATOM 617 HB3 HIS A 46 49.211 -0.447 9.210 1.00 0.00 H ATOM 618 HD2 HIS A 46 46.480 -1.359 9.331 1.00 0.00 H ATOM 619 HE1 HIS A 46 47.417 -5.117 11.056 1.00 0.00 H ATOM 620 H HIS A 46 49.920 0.368 6.944 1.00 0.00 H ATOM 621 N SER A 47 47.935 -2.984 6.307 1.00 0.54 N ATOM 622 CA SER A 47 46.604 -3.158 5.661 1.00 0.74 C ATOM 623 C SER A 47 45.541 -3.394 6.736 1.00 0.85 C ATOM 624 O SER A 47 45.735 -4.163 7.656 1.00 0.89 O ATOM 625 CB SER A 47 46.649 -4.359 4.716 1.00 0.91 C ATOM 626 OG SER A 47 47.820 -4.281 3.913 1.00 1.01 O ATOM 627 HA SER A 47 46.355 -2.260 5.096 1.00 0.00 H ATOM 628 HB2 SER A 47 45.767 -4.352 4.076 1.00 0.00 H ATOM 629 HB3 SER A 47 46.667 -5.280 5.298 1.00 0.00 H ATOM 630 HG SER A 47 47.851 -5.058 3.300 1.00 0.00 H ATOM 631 H SER A 47 48.622 -3.765 6.301 1.00 0.00 H ATOM 632 N LEU A 48 44.418 -2.737 6.627 1.00 1.01 N ATOM 633 CA LEU A 48 43.344 -2.924 7.642 1.00 1.19 C ATOM 634 C LEU A 48 42.424 -4.066 7.206 1.00 1.40 C ATOM 635 O LEU A 48 41.606 -4.543 7.968 1.00 1.63 O ATOM 636 CB LEU A 48 42.532 -1.634 7.768 1.00 1.35 C ATOM 637 CG LEU A 48 43.468 -0.471 8.097 1.00 1.32 C ATOM 638 CD1 LEU A 48 42.731 0.853 7.887 1.00 1.60 C ATOM 639 CD2 LEU A 48 43.918 -0.577 9.556 1.00 1.33 C ATOM 640 HA LEU A 48 43.792 -3.167 8.606 1.00 0.00 H ATOM 641 HB2 LEU A 48 42.020 -1.433 6.827 1.00 0.00 H ATOM 642 HB3 LEU A 48 41.796 -1.744 8.564 1.00 0.00 H ATOM 643 HG LEU A 48 44.339 -0.510 7.443 1.00 0.00 H ATOM 644 HD21 LEU A 48 43.045 -0.538 10.208 1.00 0.00 H ATOM 645 HD22 LEU A 48 44.443 -1.521 9.705 1.00 0.00 H ATOM 646 HD23 LEU A 48 44.585 0.252 9.790 1.00 0.00 H ATOM 647 HD11 LEU A 48 42.410 0.928 6.848 1.00 0.00 H ATOM 648 HD12 LEU A 48 41.860 0.891 8.542 1.00 0.00 H ATOM 649 HD13 LEU A 48 43.400 1.681 8.122 1.00 0.00 H ATOM 650 H LEU A 48 44.273 -2.083 5.831 1.00 0.00 H ATOM 651 N THR A 49 42.550 -4.508 5.985 1.00 1.62 N ATOM 652 CA THR A 49 41.683 -5.619 5.500 1.00 1.89 C ATOM 653 C THR A 49 41.925 -6.865 6.354 1.00 1.79 C ATOM 654 O THR A 49 41.042 -7.342 7.038 1.00 1.91 O ATOM 655 CB THR A 49 42.019 -5.928 4.039 1.00 2.24 C ATOM 656 OG1 THR A 49 41.999 -4.723 3.286 1.00 2.34 O ATOM 657 CG2 THR A 49 40.988 -6.904 3.472 1.00 2.75 C ATOM 658 HA THR A 49 40.637 -5.324 5.577 1.00 0.00 H ATOM 659 HB THR A 49 43.010 -6.377 3.980 1.00 0.00 H ATOM 660 HG1 THR A 49 42.216 -4.922 2.341 1.00 0.00 H ATOM 661 HG23 THR A 49 41.006 -7.827 4.052 1.00 0.00 H ATOM 662 HG21 THR A 49 39.996 -6.456 3.530 1.00 0.00 H ATOM 663 HG22 THR A 49 41.230 -7.122 2.432 1.00 0.00 H ATOM 664 H THR A 49 43.256 -4.085 5.350 1.00 0.00 H ATOM 665 N THR A 50 43.117 -7.396 6.320 1.00 1.74 N ATOM 666 CA THR A 50 43.414 -8.611 7.129 1.00 1.86 C ATOM 667 C THR A 50 44.186 -8.210 8.388 1.00 1.59 C ATOM 668 O THR A 50 44.033 -8.803 9.437 1.00 1.99 O ATOM 669 CB THR A 50 44.258 -9.582 6.300 1.00 2.22 C ATOM 670 OG1 THR A 50 43.982 -9.386 4.920 1.00 2.79 O ATOM 671 CG2 THR A 50 43.919 -11.020 6.692 1.00 2.74 C ATOM 672 HA THR A 50 42.480 -9.094 7.415 1.00 0.00 H ATOM 673 HB THR A 50 45.316 -9.398 6.489 1.00 0.00 H ATOM 674 HG1 THR A 50 44.528 -10.014 4.383 1.00 0.00 H ATOM 675 HG23 THR A 50 44.132 -11.166 7.751 1.00 0.00 H ATOM 676 HG21 THR A 50 42.862 -11.207 6.503 1.00 0.00 H ATOM 677 HG22 THR A 50 44.522 -11.708 6.100 1.00 0.00 H ATOM 678 H THR A 50 43.859 -6.971 5.728 1.00 0.00 H ATOM 679 N GLY A 51 45.016 -7.207 8.292 1.00 1.19 N ATOM 680 CA GLY A 51 45.798 -6.770 9.483 1.00 1.05 C ATOM 681 C GLY A 51 47.228 -7.302 9.379 1.00 0.91 C ATOM 682 O GLY A 51 47.701 -8.011 10.244 1.00 1.42 O ATOM 683 HA3 GLY A 51 45.330 -7.159 10.387 1.00 0.00 H ATOM 684 HA2 GLY A 51 45.818 -5.681 9.525 1.00 0.00 H ATOM 685 H GLY A 51 45.132 -6.713 7.384 1.00 0.00 H ATOM 686 N GLN A 52 47.921 -6.966 8.324 1.00 0.68 N ATOM 687 CA GLN A 52 49.320 -7.455 8.164 1.00 0.61 C ATOM 688 C GLN A 52 50.245 -6.272 7.862 1.00 0.50 C ATOM 689 O GLN A 52 49.854 -5.313 7.226 1.00 0.62 O ATOM 690 CB GLN A 52 49.381 -8.455 7.008 1.00 0.84 C ATOM 691 CG GLN A 52 48.833 -9.807 7.469 1.00 1.15 C ATOM 692 CD GLN A 52 49.391 -10.914 6.573 1.00 1.52 C ATOM 693 OE1 GLN A 52 50.572 -11.197 6.600 1.00 2.20 O ATOM 694 NE2 GLN A 52 48.585 -11.557 5.772 1.00 2.02 N ATOM 695 HA GLN A 52 49.641 -7.942 9.085 1.00 0.00 H ATOM 696 HB2 GLN A 52 48.782 -8.085 6.176 1.00 0.00 H ATOM 697 HB3 GLN A 52 50.415 -8.574 6.685 1.00 0.00 H ATOM 698 HG2 GLN A 52 49.133 -9.988 8.501 1.00 0.00 H ATOM 699 HG3 GLN A 52 47.745 -9.800 7.404 1.00 0.00 H ATOM 700 HE22 GLN A 52 47.574 -11.315 5.748 1.00 0.00 H ATOM 701 HE21 GLN A 52 48.954 -12.311 5.158 1.00 0.00 H ATOM 702 H GLN A 52 47.497 -6.357 7.595 1.00 0.00 H ATOM 703 N THR A 53 51.470 -6.334 8.310 1.00 0.43 N ATOM 704 CA THR A 53 52.418 -5.215 8.044 1.00 0.37 C ATOM 705 C THR A 53 53.164 -5.483 6.735 1.00 0.30 C ATOM 706 O THR A 53 53.267 -6.607 6.284 1.00 0.42 O ATOM 707 CB THR A 53 53.424 -5.112 9.200 1.00 0.51 C ATOM 708 OG1 THR A 53 52.819 -4.431 10.289 1.00 0.71 O ATOM 709 CG2 THR A 53 54.670 -4.341 8.746 1.00 0.65 C ATOM 710 HA THR A 53 51.866 -4.279 7.961 1.00 0.00 H ATOM 711 HB THR A 53 53.719 -6.115 9.509 1.00 0.00 H ATOM 712 HG1 THR A 53 53.466 -4.364 11.035 1.00 0.00 H ATOM 713 HG23 THR A 53 55.135 -4.864 7.910 1.00 0.00 H ATOM 714 HG21 THR A 53 54.381 -3.338 8.433 1.00 0.00 H ATOM 715 HG22 THR A 53 55.377 -4.276 9.573 1.00 0.00 H ATOM 716 H THR A 53 51.784 -7.164 8.852 1.00 0.00 H ATOM 717 N GLY A 54 53.691 -4.457 6.127 1.00 0.28 N ATOM 718 CA GLY A 54 54.435 -4.652 4.854 1.00 0.32 C ATOM 719 C GLY A 54 54.900 -3.298 4.321 1.00 0.27 C ATOM 720 O GLY A 54 54.102 -2.433 4.014 1.00 0.32 O ATOM 721 HA3 GLY A 54 53.783 -5.126 4.121 1.00 0.00 H ATOM 722 HA2 GLY A 54 55.301 -5.289 5.033 1.00 0.00 H ATOM 723 H GLY A 54 53.591 -3.504 6.531 1.00 0.00 H ATOM 724 N TYR A 55 56.183 -3.104 4.202 1.00 0.21 N ATOM 725 CA TYR A 55 56.680 -1.809 3.679 1.00 0.19 C ATOM 726 C TYR A 55 55.961 -1.500 2.369 1.00 0.19 C ATOM 727 O TYR A 55 55.150 -2.274 1.899 1.00 0.32 O ATOM 728 CB TYR A 55 58.187 -1.884 3.442 1.00 0.21 C ATOM 729 CG TYR A 55 58.908 -1.298 4.630 1.00 0.22 C ATOM 730 CD1 TYR A 55 58.961 0.089 4.804 1.00 1.26 C ATOM 731 CD2 TYR A 55 59.528 -2.142 5.557 1.00 1.21 C ATOM 732 CE1 TYR A 55 59.636 0.631 5.903 1.00 1.29 C ATOM 733 CE2 TYR A 55 60.203 -1.602 6.656 1.00 1.22 C ATOM 734 CZ TYR A 55 60.259 -0.214 6.829 1.00 0.38 C ATOM 735 OH TYR A 55 60.925 0.321 7.912 1.00 0.49 O ATOM 736 HA TYR A 55 56.482 -1.019 4.404 1.00 0.00 H ATOM 737 HB3 TYR A 55 58.443 -1.320 2.545 1.00 0.00 H ATOM 738 HB2 TYR A 55 58.484 -2.925 3.312 1.00 0.00 H ATOM 739 HD2 TYR A 55 59.485 -3.223 5.422 1.00 0.00 H ATOM 740 HE2 TYR A 55 60.685 -2.261 7.378 1.00 0.00 H ATOM 741 HE1 TYR A 55 59.677 1.712 6.038 1.00 0.00 H ATOM 742 HD1 TYR A 55 58.476 0.748 4.083 1.00 0.00 H ATOM 743 HH TYR A 55 60.866 1.309 7.879 1.00 0.00 H ATOM 744 H TYR A 55 56.853 -3.852 4.472 1.00 0.00 H ATOM 745 N ILE A 56 56.239 -0.375 1.780 1.00 0.23 N ATOM 746 CA ILE A 56 55.559 -0.022 0.509 1.00 0.23 C ATOM 747 C ILE A 56 56.361 1.065 -0.213 1.00 0.21 C ATOM 748 O ILE A 56 56.915 1.945 0.419 1.00 0.22 O ATOM 749 CB ILE A 56 54.157 0.499 0.824 1.00 0.24 C ATOM 750 CG1 ILE A 56 54.235 1.485 1.992 1.00 0.25 C ATOM 751 CG2 ILE A 56 53.254 -0.674 1.211 1.00 0.30 C ATOM 752 CD1 ILE A 56 53.288 2.657 1.736 1.00 0.54 C ATOM 753 HA ILE A 56 55.489 -0.902 -0.131 1.00 0.00 H ATOM 754 HB ILE A 56 53.748 1.001 -0.053 1.00 0.00 H ATOM 755 HG12 ILE A 56 53.947 0.980 2.914 1.00 0.00 H ATOM 756 HG13 ILE A 56 55.255 1.856 2.086 1.00 0.00 H ATOM 757 HD11 ILE A 56 53.578 3.162 0.814 1.00 0.00 H ATOM 758 HD12 ILE A 56 52.268 2.284 1.643 1.00 0.00 H ATOM 759 HD13 ILE A 56 53.345 3.358 2.569 1.00 0.00 H ATOM 760 HG21 ILE A 56 53.203 -1.380 0.382 1.00 0.00 H ATOM 761 HG22 ILE A 56 53.664 -1.172 2.090 1.00 0.00 H ATOM 762 HG23 ILE A 56 52.254 -0.302 1.436 1.00 0.00 H ATOM 763 H ILE A 56 56.935 0.275 2.198 1.00 0.00 H ATOM 764 N PRO A 57 56.389 0.979 -1.517 1.00 0.21 N ATOM 765 CA PRO A 57 57.105 1.955 -2.355 1.00 0.22 C ATOM 766 C PRO A 57 56.316 3.269 -2.418 1.00 0.19 C ATOM 767 O PRO A 57 55.169 3.298 -2.816 1.00 0.19 O ATOM 768 CB PRO A 57 57.185 1.268 -3.721 1.00 0.24 C ATOM 769 CG PRO A 57 56.061 0.206 -3.746 1.00 0.24 C ATOM 770 CD PRO A 57 55.707 -0.093 -2.278 1.00 0.23 C ATOM 771 HA PRO A 57 58.092 2.220 -1.976 1.00 0.00 H ATOM 772 HD3 PRO A 57 54.629 -0.052 -2.123 1.00 0.00 H ATOM 773 HD2 PRO A 57 56.078 -1.074 -1.982 1.00 0.00 H ATOM 774 HG3 PRO A 57 56.410 -0.700 -4.241 1.00 0.00 H ATOM 775 HG2 PRO A 57 55.189 0.593 -4.272 1.00 0.00 H ATOM 776 HB2 PRO A 57 57.033 1.996 -4.518 1.00 0.00 H ATOM 777 HB3 PRO A 57 58.157 0.791 -3.846 1.00 0.00 H ATOM 778 N SER A 58 56.922 4.351 -2.003 1.00 0.20 N ATOM 779 CA SER A 58 56.215 5.664 -2.009 1.00 0.19 C ATOM 780 C SER A 58 55.877 6.091 -3.440 1.00 0.20 C ATOM 781 O SER A 58 54.890 6.759 -3.675 1.00 0.20 O ATOM 782 CB SER A 58 57.116 6.718 -1.367 1.00 0.23 C ATOM 783 OG SER A 58 58.468 6.457 -1.720 1.00 0.71 O ATOM 784 HA SER A 58 55.286 5.567 -1.447 1.00 0.00 H ATOM 785 HB2 SER A 58 57.008 6.679 -0.283 1.00 0.00 H ATOM 786 HB3 SER A 58 56.831 7.708 -1.724 1.00 0.00 H ATOM 787 HG SER A 58 58.725 5.558 -1.395 1.00 0.00 H ATOM 788 H SER A 58 57.904 4.295 -1.666 1.00 0.00 H ATOM 789 N ASN A 59 56.683 5.728 -4.398 1.00 0.23 N ATOM 790 CA ASN A 59 56.392 6.133 -5.798 1.00 0.28 C ATOM 791 C ASN A 59 55.147 5.394 -6.300 1.00 0.27 C ATOM 792 O ASN A 59 54.648 5.661 -7.375 1.00 0.37 O ATOM 793 CB ASN A 59 57.595 5.797 -6.681 1.00 0.35 C ATOM 794 CG ASN A 59 57.829 4.287 -6.691 1.00 0.38 C ATOM 795 OD1 ASN A 59 57.366 3.582 -5.818 1.00 0.53 O ATOM 796 ND2 ASN A 59 58.534 3.758 -7.653 1.00 0.54 N ATOM 797 HA ASN A 59 56.205 7.206 -5.839 1.00 0.00 H ATOM 798 HB2 ASN A 59 57.404 6.140 -7.698 1.00 0.00 H ATOM 799 HB3 ASN A 59 58.481 6.298 -6.290 1.00 0.00 H ATOM 800 HD22 ASN A 59 58.930 4.363 -8.400 1.00 0.00 H ATOM 801 HD21 ASN A 59 58.700 2.731 -7.672 1.00 0.00 H ATOM 802 H ASN A 59 57.526 5.158 -4.184 1.00 0.00 H ATOM 803 N TYR A 60 54.636 4.474 -5.526 1.00 0.25 N ATOM 804 CA TYR A 60 53.418 3.724 -5.952 1.00 0.26 C ATOM 805 C TYR A 60 52.216 4.190 -5.126 1.00 0.27 C ATOM 806 O TYR A 60 51.094 3.776 -5.363 1.00 0.34 O ATOM 807 CB TYR A 60 53.634 2.228 -5.726 1.00 0.27 C ATOM 808 CG TYR A 60 54.038 1.575 -7.025 1.00 0.26 C ATOM 809 CD1 TYR A 60 55.215 1.970 -7.666 1.00 1.29 C ATOM 810 CD2 TYR A 60 53.235 0.574 -7.588 1.00 1.18 C ATOM 811 CE1 TYR A 60 55.592 1.367 -8.870 1.00 1.30 C ATOM 812 CE2 TYR A 60 53.613 -0.029 -8.794 1.00 1.20 C ATOM 813 CZ TYR A 60 54.792 0.368 -9.435 1.00 0.38 C ATOM 814 OH TYR A 60 55.165 -0.225 -10.624 1.00 0.47 O ATOM 815 HA TYR A 60 53.231 3.911 -7.009 1.00 0.00 H ATOM 816 HB3 TYR A 60 52.709 1.778 -5.365 1.00 0.00 H ATOM 817 HB2 TYR A 60 54.421 2.082 -4.986 1.00 0.00 H ATOM 818 HD2 TYR A 60 52.317 0.265 -7.088 1.00 0.00 H ATOM 819 HE2 TYR A 60 52.989 -0.807 -9.233 1.00 0.00 H ATOM 820 HE1 TYR A 60 56.511 1.676 -9.369 1.00 0.00 H ATOM 821 HD1 TYR A 60 55.839 2.748 -7.227 1.00 0.00 H ATOM 822 HH TYR A 60 56.017 0.172 -10.936 1.00 0.00 H ATOM 823 H TYR A 60 55.080 4.263 -4.609 1.00 0.00 H ATOM 824 N VAL A 61 52.443 5.048 -4.162 1.00 0.22 N ATOM 825 CA VAL A 61 51.321 5.552 -3.317 1.00 0.24 C ATOM 826 C VAL A 61 51.351 7.079 -3.292 1.00 0.26 C ATOM 827 O VAL A 61 52.320 7.701 -3.681 1.00 0.31 O ATOM 828 CB VAL A 61 51.452 5.012 -1.885 1.00 0.25 C ATOM 829 CG1 VAL A 61 52.892 5.170 -1.384 1.00 0.34 C ATOM 830 CG2 VAL A 61 50.515 5.783 -0.953 1.00 0.35 C ATOM 831 HA VAL A 61 50.376 5.210 -3.739 1.00 0.00 H ATOM 832 HB VAL A 61 51.185 3.955 -1.889 1.00 0.00 H ATOM 833 HG11 VAL A 61 53.565 4.614 -2.037 1.00 0.00 H ATOM 834 HG12 VAL A 61 53.165 6.225 -1.392 1.00 0.00 H ATOM 835 HG13 VAL A 61 52.966 4.782 -0.368 1.00 0.00 H ATOM 836 HG21 VAL A 61 50.781 6.840 -0.966 1.00 0.00 H ATOM 837 HG22 VAL A 61 49.486 5.661 -1.292 1.00 0.00 H ATOM 838 HG23 VAL A 61 50.613 5.395 0.061 1.00 0.00 H ATOM 839 H VAL A 61 53.412 5.380 -3.984 1.00 0.00 H ATOM 840 N ALA A 62 50.294 7.685 -2.834 1.00 0.30 N ATOM 841 CA ALA A 62 50.251 9.174 -2.778 1.00 0.35 C ATOM 842 C ALA A 62 49.319 9.617 -1.646 1.00 0.39 C ATOM 843 O ALA A 62 48.398 8.910 -1.289 1.00 0.42 O ATOM 844 CB ALA A 62 49.730 9.720 -4.109 1.00 0.41 C ATOM 845 HA ALA A 62 51.254 9.559 -2.594 1.00 0.00 H ATOM 846 HB1 ALA A 62 50.394 9.405 -4.914 1.00 0.00 H ATOM 847 HB2 ALA A 62 48.727 9.334 -4.291 1.00 0.00 H ATOM 848 HB3 ALA A 62 49.699 10.809 -4.067 1.00 0.00 H ATOM 849 H ALA A 62 49.478 7.129 -2.507 1.00 0.00 H ATOM 850 N PRO A 63 49.591 10.783 -1.116 1.00 0.46 N ATOM 851 CA PRO A 63 48.797 11.362 -0.018 1.00 0.55 C ATOM 852 C PRO A 63 47.496 11.962 -0.559 1.00 0.63 C ATOM 853 O PRO A 63 47.506 12.938 -1.284 1.00 0.92 O ATOM 854 CB PRO A 63 49.708 12.457 0.544 1.00 0.68 C ATOM 855 CG PRO A 63 50.697 12.825 -0.589 1.00 0.69 C ATOM 856 CD PRO A 63 50.716 11.631 -1.562 1.00 0.53 C ATOM 857 HA PRO A 63 48.505 10.628 0.733 1.00 0.00 H ATOM 858 HD3 PRO A 63 50.565 11.966 -2.588 1.00 0.00 H ATOM 859 HD2 PRO A 63 51.660 11.090 -1.492 1.00 0.00 H ATOM 860 HG3 PRO A 63 51.693 12.993 -0.179 1.00 0.00 H ATOM 861 HG2 PRO A 63 50.361 13.725 -1.104 1.00 0.00 H ATOM 862 HB2 PRO A 63 49.119 13.329 0.829 1.00 0.00 H ATOM 863 HB3 PRO A 63 50.251 12.087 1.414 1.00 0.00 H ATOM 864 N SER A 64 46.376 11.389 -0.213 1.00 0.73 N ATOM 865 CA SER A 64 45.079 11.930 -0.709 1.00 0.85 C ATOM 866 C SER A 64 44.856 13.328 -0.128 1.00 1.73 C ATOM 867 O SER A 64 45.026 13.484 1.070 1.00 2.43 O ATOM 868 CB SER A 64 43.941 11.009 -0.271 1.00 1.44 C ATOM 869 OG SER A 64 42.712 11.505 -0.783 1.00 2.04 O ATOM 870 HA SER A 64 45.101 11.987 -1.797 1.00 0.00 H ATOM 871 OXT SER A 64 44.520 14.218 -0.892 1.00 2.41 O ATOM 872 HB2 SER A 64 43.896 10.978 0.818 1.00 0.00 H ATOM 873 HB3 SER A 64 44.117 10.004 -0.655 1.00 0.00 H ATOM 874 HG SER A 64 41.974 10.909 -0.500 1.00 0.00 H ATOM 875 H SER A 64 46.388 10.555 0.409 1.00 0.00 H TER 876 SER A 64 HETATM 877 N VAL A 1 63.438 0.418 11.251 1.00 0.24 N HETATM 878 CA VAL A 1 64.206 1.496 10.565 1.00 0.07 C HETATM 879 C VAL A 1 65.350 0.875 9.761 1.00 0.23 C HETATM 880 O VAL A 1 66.509 1.145 10.005 1.00 -0.39 O HETATM 881 N VAL A 1 65.037 0.043 8.806 1.00 -0.26 N HETATM 882 CA VAL A 1 66.116 -0.592 7.994 1.00 0.15 C HETATM 883 C VAL A 1 65.549 -1.124 6.674 1.00 0.21 C HETATM 884 O VAL A 1 66.223 -1.140 5.663 1.00 -0.39 O HETATM 885 N VAL A 1 64.322 -1.569 6.673 1.00 -0.26 N HETATM 886 CA VAL A 1 63.728 -2.109 5.413 1.00 0.13 C HETATM 887 C VAL A 1 63.035 -0.983 4.639 1.00 0.20 C HETATM 888 O VAL A 1 62.394 -1.214 3.633 1.00 -0.39 O HETATM 889 N VAL A 1 63.162 0.233 5.094 1.00 -0.26 N HETATM 890 CA VAL A 1 62.513 1.369 4.375 1.00 0.13 C HETATM 891 C VAL A 1 63.483 1.933 3.337 1.00 0.20 C HETATM 892 O VAL A 1 63.116 2.734 2.500 1.00 -0.39 O HETATM 893 N VAL A 1 64.723 1.536 3.392 1.00 -0.26 N HETATM 894 CA VAL A 1 65.714 2.066 2.416 1.00 0.13 C HETATM 895 C VAL A 1 65.894 1.072 1.270 1.00 0.20 C HETATM 896 O VAL A 1 66.727 0.189 1.323 1.00 -0.39 O HETATM 897 N VAL A 1 65.122 1.215 0.229 1.00 -0.26 N HETATM 898 CA VAL A 1 65.247 0.288 -0.928 1.00 0.13 C HETATM 899 C VAL A 1 65.091 1.085 -2.225 1.00 0.21 C HETATM 900 O VAL A 1 64.590 2.192 -2.213 1.00 -0.39 O HETATM 901 N VAL A 1 65.526 0.497 -3.308 1.00 -0.25 N HETATM 902 CA VAL A 1 65.453 1.133 -4.633 1.00 0.13 C HETATM 903 C VAL A 1 64.019 1.091 -5.164 1.00 0.20 C HETATM 904 O VAL A 1 63.550 0.073 -5.631 1.00 -0.39 O HETATM 905 N VAL A 1 63.323 2.194 -5.091 1.00 -0.26 N HETATM 906 CA VAL A 1 61.919 2.225 -5.588 1.00 0.13 C HETATM 907 C VAL A 1 61.835 1.469 -6.915 1.00 0.21 C HETATM 908 O VAL A 1 62.776 1.465 -7.683 1.00 -0.39 O HETATM 909 N VAL A 1 60.710 0.845 -7.140 1.00 -0.25 N HETATM 910 CA VAL A 1 60.469 0.067 -8.362 1.00 0.13 C HETATM 911 C VAL A 1 60.105 1.007 -9.517 1.00 0.21 C HETATM 912 O VAL A 1 59.933 2.193 -9.316 1.00 -0.39 O HETATM 913 N VAL A 1 59.998 0.446 -10.691 1.00 -0.25 N HETATM 914 CA VAL A 1 59.652 1.208 -11.904 1.00 0.13 C HETATM 915 C VAL A 1 58.162 1.557 -11.897 1.00 0.20 C HETATM 916 O VAL A 1 57.313 0.689 -11.874 1.00 -0.39 O HETATM 917 N VAL A 1 57.836 2.822 -11.903 1.00 -0.26 N HETATM 918 CA VAL A 1 56.401 3.215 -11.882 1.00 0.13 C HETATM 919 C VAL A 1 55.723 2.819 -13.197 1.00 0.21 C HETATM 920 O VAL A 1 56.369 2.678 -14.216 1.00 -0.39 O HETATM 921 N VAL A 1 54.426 2.667 -13.119 1.00 -0.26 N HETATM 922 CA VAL A 1 53.583 2.304 -14.269 1.00 0.10 C HETATM 923 C VAL A 1 53.305 3.535 -15.137 1.00 0.06 C HETATM 924 O VAL A 1 53.245 3.381 -16.346 1.00 -0.57 O HETATM 925 OXT VAL A 1 53.157 4.609 -14.578 1.00 -0.57 O HETATM 926 CB VAL A 1 52.293 1.794 -13.616 1.00 -0.02 C HETATM 927 CG VAL A 1 52.249 2.395 -12.198 1.00 -0.03 C HETATM 928 CD VAL A 1 53.679 2.843 -11.859 1.00 0.04 C HETATM 929 H107 VAL A 1 53.692 3.896 -11.542 1.00 0.05 H HETATM 930 H108 VAL A 1 54.105 2.215 -11.063 1.00 0.05 H HETATM 931 H105 VAL A 1 51.909 1.638 -11.476 1.00 0.03 H HETATM 932 H106 VAL A 1 51.567 3.257 -12.174 1.00 0.03 H HETATM 933 H103 VAL A 1 52.304 0.695 -13.562 1.00 0.03 H HETATM 934 H104 VAL A 1 51.418 2.124 -14.195 1.00 0.03 H HETATM 935 H102 VAL A 1 54.056 1.519 -14.878 1.00 0.07 H HETATM 936 CB VAL A 1 56.267 4.734 -11.699 1.00 -0.01 C HETATM 937 CG VAL A 1 56.597 5.165 -10.259 1.00 -0.04 C HETATM 938 CD1 VAL A 1 55.768 6.390 -9.901 1.00 -0.06 C HETATM 939 H96 VAL A 1 56.000 6.702 -8.872 1.00 0.02 H HETATM 940 H97 VAL A 1 54.699 6.144 -9.977 1.00 0.02 H HETATM 941 H98 VAL A 1 56.006 7.209 -10.595 1.00 0.02 H HETATM 942 CD2 VAL A 1 56.265 4.061 -9.258 1.00 -0.06 C HETATM 943 H99 VAL A 1 56.853 3.162 -9.495 1.00 0.02 H HETATM 944 H100 VAL A 1 55.193 3.824 -9.316 1.00 0.02 H HETATM 945 H101 VAL A 1 56.511 4.402 -8.241 1.00 0.02 H HETATM 946 H95 VAL A 1 57.668 5.407 -10.192 1.00 0.03 H HETATM 947 H93 VAL A 1 55.234 5.031 -11.932 1.00 0.03 H HETATM 948 H94 VAL A 1 56.959 5.239 -12.389 1.00 0.03 H HETATM 949 H92 VAL A 1 55.902 2.703 -11.046 1.00 0.08 H HETATM 950 H91 VAL A 1 58.548 3.524 -11.922 1.00 0.19 H HETATM 951 CB VAL A 1 59.992 0.245 -13.044 1.00 -0.01 C HETATM 952 CG VAL A 1 59.977 -1.176 -12.431 1.00 -0.03 C HETATM 953 CD VAL A 1 60.204 -0.999 -10.918 1.00 0.04 C HETATM 954 H89 VAL A 1 59.479 -1.592 -10.342 1.00 0.05 H HETATM 955 H90 VAL A 1 61.225 -1.297 -10.639 1.00 0.05 H HETATM 956 H87 VAL A 1 60.781 -1.787 -12.867 1.00 0.03 H HETATM 957 H88 VAL A 1 59.007 -1.660 -12.616 1.00 0.03 H HETATM 958 H85 VAL A 1 60.988 0.473 -13.451 1.00 0.03 H HETATM 959 H86 VAL A 1 59.242 0.322 -13.845 1.00 0.03 H HETATM 960 H84 VAL A 1 60.248 2.130 -11.978 1.00 0.08 H HETATM 961 CB VAL A 1 59.288 -0.831 -7.984 1.00 -0.01 C HETATM 962 CG VAL A 1 58.566 -0.135 -6.807 1.00 -0.03 C HETATM 963 CD VAL A 1 59.571 0.859 -6.198 1.00 0.04 C HETATM 964 H82 VAL A 1 59.132 1.865 -6.131 1.00 0.05 H HETATM 965 H83 VAL A 1 59.888 0.530 -5.197 1.00 0.05 H HETATM 966 H80 VAL A 1 58.264 -0.878 -6.054 1.00 0.03 H HETATM 967 H81 VAL A 1 57.676 0.400 -7.171 1.00 0.03 H HETATM 968 H78 VAL A 1 59.649 -1.823 -7.675 1.00 0.03 H HETATM 969 H79 VAL A 1 58.604 -0.939 -8.839 1.00 0.03 H HETATM 970 H77 VAL A 1 61.350 -0.533 -8.634 1.00 0.08 H HETATM 971 CB VAL A 1 61.486 3.677 -5.798 1.00 -0.01 C HETATM 972 CG VAL A 1 61.167 4.315 -4.445 1.00 -0.04 C HETATM 973 CD1 VAL A 1 61.693 5.751 -4.420 1.00 -0.06 C HETATM 974 H71 VAL A 1 61.463 6.209 -3.447 1.00 0.02 H HETATM 975 H72 VAL A 1 61.212 6.332 -5.221 1.00 0.02 H HETATM 976 H73 VAL A 1 62.782 5.745 -4.574 1.00 0.02 H HETATM 977 CD2 VAL A 1 59.652 4.325 -4.235 1.00 -0.06 C HETATM 978 H74 VAL A 1 59.273 3.293 -4.253 1.00 0.02 H HETATM 979 H75 VAL A 1 59.174 4.905 -5.038 1.00 0.02 H HETATM 980 H76 VAL A 1 59.420 4.784 -3.263 1.00 0.02 H HETATM 981 H70 VAL A 1 61.646 3.734 -3.643 1.00 0.03 H HETATM 982 H68 VAL A 1 60.590 3.704 -6.436 1.00 0.03 H HETATM 983 H69 VAL A 1 62.300 4.236 -6.284 1.00 0.03 H HETATM 984 H67 VAL A 1 61.257 1.748 -4.851 1.00 0.08 H HETATM 985 H66 VAL A 1 63.733 3.018 -4.701 1.00 0.19 H HETATM 986 CB VAL A 1 66.390 0.282 -5.494 1.00 -0.01 C HETATM 987 CG VAL A 1 66.505 -1.089 -4.788 1.00 -0.03 C HETATM 988 CD VAL A 1 66.121 -0.855 -3.315 1.00 0.04 C HETATM 989 H64 VAL A 1 65.390 -1.605 -2.978 1.00 0.05 H HETATM 990 H65 VAL A 1 67.010 -0.894 -2.669 1.00 0.05 H HETATM 991 H62 VAL A 1 67.536 -1.467 -4.857 1.00 0.03 H HETATM 992 H63 VAL A 1 65.818 -1.813 -5.250 1.00 0.03 H HETATM 993 H60 VAL A 1 67.379 0.758 -5.565 1.00 0.03 H HETATM 994 H61 VAL A 1 65.971 0.156 -6.503 1.00 0.03 H HETATM 995 H59 VAL A 1 65.799 2.176 -4.591 1.00 0.08 H HETATM 996 CB VAL A 1 64.157 -0.783 -0.846 1.00 -0.01 C HETATM 997 CG VAL A 1 64.684 -1.985 -0.061 1.00 -0.02 C HETATM 998 CD VAL A 1 63.523 -2.684 0.646 1.00 0.06 C HETATM 999 NE VAL A 1 63.049 -3.825 -0.188 1.00 -0.27 N HETATM 1000 CZ VAL A 1 62.342 -4.784 0.350 1.00 0.29 C HETATM 1001 NH1 VAL A 1 62.039 -4.744 1.620 1.00 -0.28 N HETATM 1002 H55 VAL A 1 61.482 -5.501 2.041 1.00 0.26 H HETATM 1003 H56 VAL A 1 62.357 -3.955 2.201 1.00 0.26 H HETATM 1004 NH2 VAL A 1 61.937 -5.783 -0.385 1.00 -0.28 N HETATM 1005 H57 VAL A 1 62.175 -5.815 -1.387 1.00 0.26 H HETATM 1006 H58 VAL A 1 61.379 -6.539 0.036 1.00 0.26 H HETATM 1007 H54 VAL A 1 63.279 -3.858 -1.191 1.00 0.26 H HETATM 1008 H52 VAL A 1 62.699 -1.970 0.793 1.00 0.07 H HETATM 1009 H53 VAL A 1 63.861 -3.059 1.623 1.00 0.07 H HETATM 1010 H50 VAL A 1 65.415 -1.642 0.686 1.00 0.03 H HETATM 1011 H51 VAL A 1 65.169 -2.690 -0.752 1.00 0.03 H HETATM 1012 H48 VAL A 1 63.878 -1.101 -1.861 1.00 0.03 H HETATM 1013 H49 VAL A 1 63.274 -0.370 -0.336 1.00 0.03 H HETATM 1014 H47 VAL A 1 66.236 -0.194 -0.909 1.00 0.08 H HETATM 1015 H46 VAL A 1 64.444 1.950 0.208 1.00 0.19 H HETATM 1016 CB VAL A 1 67.053 2.291 3.119 1.00 -0.01 C HETATM 1017 CG VAL A 1 67.147 3.749 3.573 1.00 -0.02 C HETATM 1018 CD VAL A 1 68.106 3.855 4.758 1.00 0.06 C HETATM 1019 NE VAL A 1 69.507 3.923 4.255 1.00 -0.27 N HETATM 1020 CZ VAL A 1 70.460 4.384 5.021 1.00 0.29 C HETATM 1021 NH1 VAL A 1 70.193 4.785 6.235 1.00 -0.28 N HETATM 1022 H42 VAL A 1 70.947 5.148 6.835 1.00 0.26 H HETATM 1023 H43 VAL A 1 69.228 4.739 6.592 1.00 0.26 H HETATM 1024 NH2 VAL A 1 71.684 4.442 4.571 1.00 -0.28 N HETATM 1025 H44 VAL A 1 71.896 4.126 3.614 1.00 0.26 H HETATM 1026 H45 VAL A 1 72.438 4.804 5.173 1.00 0.26 H HETATM 1027 H41 VAL A 1 69.725 3.605 3.300 1.00 0.26 H HETATM 1028 H39 VAL A 1 67.990 2.972 5.404 1.00 0.07 H HETATM 1029 H40 VAL A 1 67.878 4.764 5.335 1.00 0.07 H HETATM 1030 H37 VAL A 1 66.151 4.103 3.875 1.00 0.03 H HETATM 1031 H38 VAL A 1 67.520 4.368 2.744 1.00 0.03 H HETATM 1032 H35 VAL A 1 67.875 2.069 2.423 1.00 0.03 H HETATM 1033 H36 VAL A 1 67.124 1.628 3.994 1.00 0.03 H HETATM 1034 H34 VAL A 1 65.350 3.022 2.012 1.00 0.08 H HETATM 1035 H33 VAL A 1 65.008 0.877 4.088 1.00 0.19 H HETATM 1036 CB VAL A 1 62.169 2.477 5.372 1.00 -0.02 C HETATM 1037 H30 VAL A 1 61.691 3.313 4.840 1.00 0.03 H HETATM 1038 H31 VAL A 1 63.090 2.831 5.859 1.00 0.03 H HETATM 1039 H32 VAL A 1 61.479 2.084 6.133 1.00 0.03 H HETATM 1040 H29 VAL A 1 61.597 1.017 3.878 1.00 0.08 H HETATM 1041 H28 VAL A 1 63.694 0.404 5.924 1.00 0.19 H HETATM 1042 CB VAL A 1 62.710 -3.223 5.718 1.00 -0.01 C HETATM 1043 CG VAL A 1 62.737 -3.598 7.204 1.00 -0.04 C HETATM 1044 CD1 VAL A 1 61.741 -4.728 7.464 1.00 -0.06 C HETATM 1045 H22 VAL A 1 61.761 -4.996 8.531 1.00 0.02 H HETATM 1046 H23 VAL A 1 62.016 -5.605 6.860 1.00 0.02 H HETATM 1047 H24 VAL A 1 60.729 -4.396 7.189 1.00 0.02 H HETATM 1048 CD2 VAL A 1 64.144 -4.063 7.587 1.00 -0.06 C HETATM 1049 H25 VAL A 1 64.862 -3.251 7.401 1.00 0.02 H HETATM 1050 H26 VAL A 1 64.418 -4.940 6.982 1.00 0.02 H HETATM 1051 H27 VAL A 1 64.164 -4.332 8.653 1.00 0.02 H HETATM 1052 H21 VAL A 1 62.463 -2.721 7.809 1.00 0.03 H HETATM 1053 H19 VAL A 1 62.958 -4.111 5.118 1.00 0.03 H HETATM 1054 H20 VAL A 1 61.702 -2.872 5.454 1.00 0.03 H HETATM 1055 H18 VAL A 1 64.535 -2.526 4.793 1.00 0.08 H HETATM 1056 H17 VAL A 1 63.781 -1.548 7.514 1.00 0.19 H HETATM 1057 CB VAL A 1 66.730 -1.749 8.783 1.00 0.08 C HETATM 1058 OG VAL A 1 67.574 -2.507 7.926 1.00 -0.39 O HETATM 1059 H16 VAL A 1 67.063 -2.851 7.203 1.00 0.21 H HETATM 1060 H14 VAL A 1 65.929 -2.394 9.173 1.00 0.06 H HETATM 1061 H15 VAL A 1 67.320 -1.350 9.621 1.00 0.06 H HETATM 1062 H13 VAL A 1 66.893 0.156 7.778 1.00 0.08 H HETATM 1063 H12 VAL A 1 64.078 -0.168 8.619 1.00 0.19 H HETATM 1064 CB VAL A 1 64.782 2.453 11.610 1.00 0.01 C HETATM 1065 CG1 VAL A 1 65.755 3.421 10.935 1.00 -0.06 C HETATM 1066 H6 VAL A 1 66.169 4.109 11.687 1.00 0.02 H HETATM 1067 H7 VAL A 1 65.223 3.998 10.164 1.00 0.02 H HETATM 1068 H8 VAL A 1 66.573 2.853 10.468 1.00 0.02 H HETATM 1069 CG2 VAL A 1 63.645 3.245 12.260 1.00 -0.06 C HETATM 1070 H9 VAL A 1 62.945 2.550 12.746 1.00 0.02 H HETATM 1071 H10 VAL A 1 63.113 3.822 11.489 1.00 0.02 H HETATM 1072 H11 VAL A 1 64.060 3.932 13.012 1.00 0.02 H HETATM 1073 H5 VAL A 1 65.314 1.876 12.381 1.00 0.04 H HETATM 1074 H4 VAL A 1 63.538 2.049 9.888 1.00 0.11 H HETATM 1075 H1 VAL A 1 63.058 -0.213 10.563 1.00 0.20 H HETATM 1076 H2 VAL A 1 62.686 0.828 11.783 1.00 0.20 H HETATM 1077 H3 VAL A 1 64.051 -0.089 11.870 1.00 0.20 H CONECT 1 2 14 15 16 CONECT 14 1 CONECT 15 1 CONECT 16 1 CONECT 877 878 1075 1076 1077 CONECT 878 877 879 1064 1074 CONECT 879 878 880 881 CONECT 880 879 CONECT 881 879 882 1063 CONECT 882 881 883 1057 1062 CONECT 883 882 884 885 CONECT 884 883 CONECT 885 883 886 1056 CONECT 886 885 887 1042 1055 CONECT 887 886 888 889 CONECT 888 887 CONECT 889 887 890 1041 CONECT 890 889 891 1036 1040 CONECT 891 890 892 893 CONECT 892 891 CONECT 893 891 894 1035 CONECT 894 893 895 1016 1034 CONECT 895 894 896 897 CONECT 896 895 CONECT 897 895 898 1015 CONECT 898 897 899 996 1014 CONECT 899 898 900 901 CONECT 900 899 CONECT 901 899 902 988 CONECT 902 901 903 986 995 CONECT 903 902 904 905 CONECT 904 903 CONECT 905 903 906 985 CONECT 906 905 907 971 984 CONECT 907 906 908 909 CONECT 908 907 CONECT 909 907 910 963 CONECT 910 909 911 961 970 CONECT 911 910 912 913 CONECT 912 911 CONECT 913 911 914 953 CONECT 914 913 915 951 960 CONECT 915 914 916 917 CONECT 916 915 CONECT 917 915 918 950 CONECT 918 917 919 936 949 CONECT 919 918 920 921 CONECT 920 919 CONECT 921 919 922 928 CONECT 922 921 923 926 935 CONECT 923 922 924 925 CONECT 924 923 CONECT 925 923 CONECT 926 922 927 933 934 CONECT 927 926 928 931 932 CONECT 928 921 927 929 930 CONECT 929 928 CONECT 930 928 CONECT 931 927 CONECT 932 927 CONECT 933 926 CONECT 934 926 CONECT 935 922 CONECT 936 918 937 947 948 CONECT 937 936 938 942 946 CONECT 938 937 939 940 941 CONECT 939 938 CONECT 940 938 CONECT 941 938 CONECT 942 937 943 944 945 CONECT 943 942 CONECT 944 942 CONECT 945 942 CONECT 946 937 CONECT 947 936 CONECT 948 936 CONECT 949 918 CONECT 950 917 CONECT 951 914 952 958 959 CONECT 952 951 953 956 957 CONECT 953 913 952 954 955 CONECT 954 953 CONECT 955 953 CONECT 956 952 CONECT 957 952 CONECT 958 951 CONECT 959 951 CONECT 960 914 CONECT 961 910 962 968 969 CONECT 962 961 963 966 967 CONECT 963 909 962 964 965 CONECT 964 963 CONECT 965 963 CONECT 966 962 CONECT 967 962 CONECT 968 961 CONECT 969 961 CONECT 970 910 CONECT 971 906 972 982 983 CONECT 972 971 973 977 981 CONECT 973 972 974 975 976 CONECT 974 973 CONECT 975 973 CONECT 976 973 CONECT 977 972 978 979 980 CONECT 978 977 CONECT 979 977 CONECT 980 977 CONECT 981 972 CONECT 982 971 CONECT 983 971 CONECT 984 906 CONECT 985 905 CONECT 986 902 987 993 994 CONECT 987 986 988 991 992 CONECT 988 901 987 989 990 CONECT 989 988 CONECT 990 988 CONECT 991 987 CONECT 992 987 CONECT 993 986 CONECT 994 986 CONECT 995 902 CONECT 996 898 997 1012 1013 CONECT 997 996 998 1010 1011 CONECT 998 997 999 1008 1009 CONECT 999 998 1000 1007 CONECT 1000 999 1001 1004 CONECT 1001 1000 1002 1003 CONECT 1002 1001 CONECT 1003 1001 CONECT 1004 1000 1005 1006 CONECT 1005 1004 CONECT 1006 1004 CONECT 1007 999 CONECT 1008 998 CONECT 1009 998 CONECT 1010 997 CONECT 1011 997 CONECT 1012 996 CONECT 1013 996 CONECT 1014 898 CONECT 1015 897 CONECT 1016 894 1017 1032 1033 CONECT 1017 1016 1018 1030 1031 CONECT 1018 1017 1019 1028 1029 CONECT 1019 1018 1020 1027 CONECT 1020 1019 1021 1024 CONECT 1021 1020 1022 1023 CONECT 1022 1021 CONECT 1023 1021 CONECT 1024 1020 1025 1026 CONECT 1025 1024 CONECT 1026 1024 CONECT 1027 1019 CONECT 1028 1018 CONECT 1029 1018 CONECT 1030 1017 CONECT 1031 1017 CONECT 1032 1016 CONECT 1033 1016 CONECT 1034 894 CONECT 1035 893 CONECT 1036 890 1037 1038 1039 CONECT 1037 1036 CONECT 1038 1036 CONECT 1039 1036 CONECT 1040 890 CONECT 1041 889 CONECT 1042 886 1043 1053 1054 CONECT 1043 1042 1044 1048 1052 CONECT 1044 1043 1045 1046 1047 CONECT 1045 1044 CONECT 1046 1044 CONECT 1047 1044 CONECT 1048 1043 1049 1050 1051 CONECT 1049 1048 CONECT 1050 1048 CONECT 1051 1048 CONECT 1052 1043 CONECT 1053 1042 CONECT 1054 1042 CONECT 1055 886 CONECT 1056 885 CONECT 1057 882 1058 1060 1061 CONECT 1058 1057 1059 CONECT 1059 1058 CONECT 1060 1057 CONECT 1061 1057 CONECT 1062 882 CONECT 1063 881 CONECT 1064 878 1065 1069 1073 CONECT 1065 1064 1066 1067 1068 CONECT 1066 1065 CONECT 1067 1065 CONECT 1068 1065 CONECT 1069 1064 1070 1071 1072 CONECT 1070 1069 CONECT 1071 1069 CONECT 1072 1069 CONECT 1073 1064 CONECT 1074 878 CONECT 1075 877 CONECT 1076 877 CONECT 1077 877 MASTER 0 0 0 0 0 0 0 0 1076 1 205 5 END
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Entry Information
PDB ID
1qwf
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
tyrosine-protein kinase transforming protein sr
Ligand Name
12-mer
EC.Number
E.C.2.7.1.112
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=0.45uM
Release Year
1996
Protein/NA Sequence
Check fasta file
Primary Reference
Proc.Natl.Acad.Sci.USA v92 pp. 12408-15, 1995
Ligand Properties
Formula
C
6
1
H
1
0
9
N
1
8
O
1
4
Molecular Weight
1318.630
Exact Mass
1317.840
No. of atoms
202
No. of bonds
205
Polar Surface Area
502.13
LOGP Value
2.01 (
Computed with XLOGP3
)
-2.60 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 9
No. of Hydrogen Bond Acceptors: 14
No. of Rotatable Bonds: 46
No. of Nitrogen and Oxygen Atoms: 32
No. of Rings: 4
Canonical SMILES
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC(C)C)CC(C)C)CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)C)CC(C)C)NC(=O)[C@H](C(C)C)[NH3+]
InChI String
InChI=1S/C61H106N18O14/c1-32(2)28-39(72-51(84)42(31-80)75-54(87)47(62)35(7)8)50(83)69-36(9)48(81)70-37(16-10-22-67-60(63)64)49(82)71-38(17-11-23-68-61(65)66)55(88)76-24-12-18-43(76)52(85)73-40(29-33(3)4)56(89)78-26-14-20-45(78)58(91)77-25-13-19-44(77)53(86)74-41(30-34(5)6)57(90)79-27-15-21-46(79)59(92)93/h32-47,80H,10-31,62H2,1-9H3,(H,69,83)(H,70,81)(H,71,82)(H,72,84)(H,73,85)(H,74,86)(H,75,87)(H,92,93)(H4,63,64,67)(H4,65,66,68)/p+3/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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UniProtKB AC
UniProt accession number (AC):
P00525
Entrez Gene ID
No matched NCBI Entrez Gene ID found!
ASD
Information of known allosteric effects of PDB entries
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