Browse entries in the PDBbind-CN Database
HEADER 1NLO_COMPLEX COMPND 1NLO_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 C 56 THR PHE VAL ALA LEU TYR ASP TYR GLU SER ARG THR GLU SEQRES 2 C 56 THR ASP LEU SER PHE LYS LYS GLY GLU ARG LEU GLN ILE SEQRES 3 C 56 VAL ASN ASN THR GLU GLY ASP TRP TRP LEU ALA HIS SER SEQRES 4 C 56 LEU THR THR GLY GLN THR GLY TYR ILE PRO SER ASN TYR SEQRES 5 C 56 VAL ALA PRO SER HET ACE A 57 178 ATOM 1 N THR C 9 43.051 -0.923 7.497 1.00 1.40 N ATOM 2 CA THR C 9 42.505 0.155 6.624 1.00 0.70 C ATOM 3 C THR C 9 43.438 1.368 6.668 1.00 0.60 C ATOM 4 O THR C 9 43.302 2.238 7.505 1.00 0.77 O ATOM 5 CB THR C 9 41.116 0.561 7.124 1.00 1.38 C ATOM 6 OG1 THR C 9 40.453 -0.580 7.651 1.00 1.63 O ATOM 7 CG2 THR C 9 40.302 1.136 5.963 1.00 1.86 C ATOM 8 HA THR C 9 42.430 -0.209 5.599 1.00 0.00 H ATOM 9 HB THR C 9 41.216 1.316 7.903 1.00 0.00 H ATOM 10 HG1 THR C 9 39.555 -0.318 7.975 1.00 0.00 H ATOM 11 HG23 THR C 9 40.813 2.011 5.561 1.00 0.00 H ATOM 12 HG21 THR C 9 40.202 0.382 5.183 1.00 0.00 H ATOM 13 HG22 THR C 9 39.314 1.424 6.321 1.00 0.00 H ATOM 14 HN3 THR C 9 43.121 -0.574 8.474 1.00 0.00 H ATOM 15 HN2 THR C 9 43.995 -1.198 7.157 1.00 0.00 H ATOM 16 HN1 THR C 9 42.417 -1.747 7.467 1.00 0.00 H ATOM 17 N PHE C 10 44.387 1.429 5.774 1.00 0.43 N ATOM 18 CA PHE C 10 45.332 2.582 5.764 1.00 0.33 C ATOM 19 C PHE C 10 45.109 3.416 4.498 1.00 0.34 C ATOM 20 O PHE C 10 44.307 3.074 3.652 1.00 0.43 O ATOM 21 CB PHE C 10 46.771 2.057 5.783 1.00 0.34 C ATOM 22 CG PHE C 10 47.188 1.766 7.206 1.00 0.35 C ATOM 23 CD1 PHE C 10 46.355 1.013 8.042 1.00 1.20 C ATOM 24 CD2 PHE C 10 48.408 2.253 7.690 1.00 1.31 C ATOM 25 CE1 PHE C 10 46.743 0.746 9.361 1.00 1.21 C ATOM 26 CE2 PHE C 10 48.795 1.987 9.009 1.00 1.34 C ATOM 27 CZ PHE C 10 47.962 1.234 9.845 1.00 0.45 C ATOM 28 HA PHE C 10 45.158 3.204 6.642 1.00 0.00 H ATOM 29 HB2 PHE C 10 46.831 1.142 5.193 1.00 0.00 H ATOM 30 HB3 PHE C 10 47.437 2.807 5.356 1.00 0.00 H ATOM 31 HD2 PHE C 10 49.057 2.840 7.040 1.00 0.00 H ATOM 32 HE2 PHE C 10 49.745 2.366 9.385 1.00 0.00 H ATOM 33 HZ PHE C 10 48.263 1.028 10.872 1.00 0.00 H ATOM 34 HE1 PHE C 10 46.095 0.158 10.011 1.00 0.00 H ATOM 35 HD1 PHE C 10 45.404 0.634 7.666 1.00 0.00 H ATOM 36 H PHE C 10 44.484 0.672 5.067 1.00 0.00 H ATOM 37 N VAL C 11 45.815 4.507 4.361 1.00 0.34 N ATOM 38 CA VAL C 11 45.645 5.361 3.149 1.00 0.37 C ATOM 39 C VAL C 11 47.022 5.746 2.605 1.00 0.32 C ATOM 40 O VAL C 11 47.883 6.194 3.334 1.00 0.32 O ATOM 41 CB VAL C 11 44.873 6.628 3.519 1.00 0.44 C ATOM 42 CG1 VAL C 11 44.723 7.515 2.282 1.00 0.54 C ATOM 43 CG2 VAL C 11 43.487 6.244 4.041 1.00 0.59 C ATOM 44 HA VAL C 11 45.091 4.809 2.390 1.00 0.00 H ATOM 45 HB VAL C 11 45.416 7.172 4.292 1.00 0.00 H ATOM 46 HG11 VAL C 11 45.711 7.787 1.910 1.00 0.00 H ATOM 47 HG12 VAL C 11 44.179 6.971 1.510 1.00 0.00 H ATOM 48 HG13 VAL C 11 44.173 8.417 2.548 1.00 0.00 H ATOM 49 HG21 VAL C 11 42.946 5.700 3.266 1.00 0.00 H ATOM 50 HG22 VAL C 11 43.594 5.612 4.922 1.00 0.00 H ATOM 51 HG23 VAL C 11 42.936 7.147 4.305 1.00 0.00 H ATOM 52 H VAL C 11 46.496 4.781 5.098 1.00 0.00 H ATOM 53 N ALA C 12 47.241 5.572 1.331 1.00 0.35 N ATOM 54 CA ALA C 12 48.568 5.924 0.754 1.00 0.32 C ATOM 55 C ALA C 12 48.705 7.444 0.647 1.00 0.33 C ATOM 56 O ALA C 12 48.240 8.053 -0.296 1.00 0.44 O ATOM 57 CB ALA C 12 48.707 5.306 -0.639 1.00 0.34 C ATOM 58 HA ALA C 12 49.350 5.535 1.406 1.00 0.00 H ATOM 59 HB1 ALA C 12 48.622 4.222 -0.564 1.00 0.00 H ATOM 60 HB2 ALA C 12 47.918 5.690 -1.286 1.00 0.00 H ATOM 61 HB3 ALA C 12 49.680 5.567 -1.056 1.00 0.00 H ATOM 62 H ALA C 12 46.492 5.189 0.720 1.00 0.00 H ATOM 63 N LEU C 13 49.351 8.057 1.604 1.00 0.30 N ATOM 64 CA LEU C 13 49.540 9.534 1.559 1.00 0.33 C ATOM 65 C LEU C 13 49.887 9.954 0.133 1.00 0.32 C ATOM 66 O LEU C 13 49.518 11.020 -0.318 1.00 0.39 O ATOM 67 CB LEU C 13 50.689 9.925 2.491 1.00 0.37 C ATOM 68 CG LEU C 13 50.209 9.894 3.942 1.00 0.43 C ATOM 69 CD1 LEU C 13 51.413 10.006 4.880 1.00 0.52 C ATOM 70 CD2 LEU C 13 49.261 11.070 4.187 1.00 0.54 C ATOM 71 HA LEU C 13 48.623 10.030 1.877 1.00 0.00 H ATOM 72 HB2 LEU C 13 51.512 9.222 2.366 1.00 0.00 H ATOM 73 HB3 LEU C 13 51.031 10.930 2.243 1.00 0.00 H ATOM 74 HG LEU C 13 49.686 8.957 4.133 1.00 0.00 H ATOM 75 HD21 LEU C 13 49.787 12.005 3.996 1.00 0.00 H ATOM 76 HD22 LEU C 13 48.405 10.990 3.517 1.00 0.00 H ATOM 77 HD23 LEU C 13 48.918 11.049 5.221 1.00 0.00 H ATOM 78 HD11 LEU C 13 52.089 9.170 4.702 1.00 0.00 H ATOM 79 HD12 LEU C 13 51.935 10.944 4.689 1.00 0.00 H ATOM 80 HD13 LEU C 13 51.070 9.984 5.914 1.00 0.00 H ATOM 81 H LEU C 13 49.735 7.511 2.401 1.00 0.00 H ATOM 82 N TYR C 14 50.604 9.127 -0.579 1.00 0.28 N ATOM 83 CA TYR C 14 50.986 9.489 -1.972 1.00 0.31 C ATOM 84 C TYR C 14 51.020 8.242 -2.852 1.00 0.33 C ATOM 85 O TYR C 14 51.084 7.129 -2.370 1.00 0.35 O ATOM 86 CB TYR C 14 52.381 10.112 -1.959 1.00 0.33 C ATOM 87 CG TYR C 14 52.573 10.900 -0.690 1.00 0.33 C ATOM 88 CD1 TYR C 14 51.838 12.068 -0.479 1.00 1.25 C ATOM 89 CD2 TYR C 14 53.503 10.474 0.266 1.00 1.26 C ATOM 90 CE1 TYR C 14 52.028 12.811 0.687 1.00 1.23 C ATOM 91 CE2 TYR C 14 53.693 11.216 1.436 1.00 1.33 C ATOM 92 CZ TYR C 14 52.955 12.387 1.647 1.00 0.48 C ATOM 93 OH TYR C 14 53.143 13.123 2.798 1.00 0.59 O ATOM 94 HA TYR C 14 50.254 10.192 -2.368 1.00 0.00 H ATOM 95 HB3 TYR C 14 52.490 10.775 -2.817 1.00 0.00 H ATOM 96 HB2 TYR C 14 53.131 9.323 -2.013 1.00 0.00 H ATOM 97 HD2 TYR C 14 54.079 9.564 0.098 1.00 0.00 H ATOM 98 HE2 TYR C 14 54.414 10.883 2.182 1.00 0.00 H ATOM 99 HE1 TYR C 14 51.454 13.723 0.851 1.00 0.00 H ATOM 100 HD1 TYR C 14 51.116 12.400 -1.225 1.00 0.00 H ATOM 101 HH TYR C 14 52.546 13.913 2.785 1.00 0.00 H ATOM 102 H TYR C 14 50.907 8.218 -0.174 1.00 0.00 H ATOM 103 N ASP C 15 51.008 8.423 -4.145 1.00 0.41 N ATOM 104 CA ASP C 15 51.071 7.249 -5.056 1.00 0.46 C ATOM 105 C ASP C 15 52.464 6.635 -4.933 1.00 0.44 C ATOM 106 O ASP C 15 53.457 7.283 -5.200 1.00 0.49 O ATOM 107 CB ASP C 15 50.839 7.692 -6.506 1.00 0.53 C ATOM 108 CG ASP C 15 49.597 8.585 -6.591 1.00 0.90 C ATOM 109 OD1 ASP C 15 49.640 9.682 -6.061 1.00 1.79 O ATOM 110 OD2 ASP C 15 48.626 8.156 -7.192 1.00 1.17 O ATOM 111 HA ASP C 15 50.302 6.525 -4.786 1.00 0.00 H ATOM 112 HB2 ASP C 15 51.708 8.248 -6.857 1.00 0.00 H ATOM 113 HB3 ASP C 15 50.695 6.812 -7.133 1.00 0.00 H ATOM 114 H ASP C 15 50.955 9.385 -4.537 1.00 0.00 H ATOM 115 N TYR C 16 52.560 5.407 -4.512 1.00 0.48 N ATOM 116 CA TYR C 16 53.908 4.799 -4.359 1.00 0.47 C ATOM 117 C TYR C 16 54.272 3.985 -5.598 1.00 0.45 C ATOM 118 O TYR C 16 53.522 3.139 -6.041 1.00 0.44 O ATOM 119 CB TYR C 16 53.930 3.905 -3.121 1.00 0.47 C ATOM 120 CG TYR C 16 55.146 3.021 -3.127 1.00 0.45 C ATOM 121 CD1 TYR C 16 56.410 3.601 -3.109 1.00 1.32 C ATOM 122 CD2 TYR C 16 55.008 1.630 -3.141 1.00 1.14 C ATOM 123 CE1 TYR C 16 57.553 2.793 -3.106 1.00 1.34 C ATOM 124 CE2 TYR C 16 56.146 0.816 -3.137 1.00 1.13 C ATOM 125 CZ TYR C 16 57.421 1.398 -3.120 1.00 0.45 C ATOM 126 OH TYR C 16 58.544 0.596 -3.118 1.00 0.48 O ATOM 127 HA TYR C 16 54.642 5.596 -4.242 1.00 0.00 H ATOM 128 HB3 TYR C 16 53.035 3.283 -3.112 1.00 0.00 H ATOM 129 HB2 TYR C 16 53.946 4.530 -2.228 1.00 0.00 H ATOM 130 HD2 TYR C 16 54.015 1.180 -3.155 1.00 0.00 H ATOM 131 HE2 TYR C 16 56.041 -0.269 -3.147 1.00 0.00 H ATOM 132 HE1 TYR C 16 58.543 3.248 -3.093 1.00 0.00 H ATOM 133 HD1 TYR C 16 56.511 4.686 -3.097 1.00 0.00 H ATOM 134 HH TYR C 16 59.354 1.165 -3.105 1.00 0.00 H ATOM 135 H TYR C 16 51.706 4.859 -4.286 1.00 0.00 H ATOM 136 N GLU C 17 55.430 4.230 -6.150 1.00 0.50 N ATOM 137 CA GLU C 17 55.866 3.467 -7.352 1.00 0.51 C ATOM 138 C GLU C 17 56.659 2.240 -6.895 1.00 0.45 C ATOM 139 O GLU C 17 57.708 2.358 -6.295 1.00 0.51 O ATOM 140 CB GLU C 17 56.753 4.352 -8.231 1.00 0.61 C ATOM 141 CG GLU C 17 56.430 4.094 -9.705 1.00 1.55 C ATOM 142 CD GLU C 17 56.910 5.276 -10.549 1.00 2.10 C ATOM 143 OE1 GLU C 17 57.466 6.200 -9.979 1.00 2.73 O ATOM 144 OE2 GLU C 17 56.713 5.237 -11.753 1.00 2.60 O ATOM 145 HA GLU C 17 54.995 3.154 -7.927 1.00 0.00 H ATOM 146 HB2 GLU C 17 56.568 5.400 -7.996 1.00 0.00 H ATOM 147 HB3 GLU C 17 57.801 4.119 -8.042 1.00 0.00 H ATOM 148 HG2 GLU C 17 56.934 3.185 -10.033 1.00 0.00 H ATOM 149 HG3 GLU C 17 55.353 3.975 -9.826 1.00 0.00 H ATOM 150 H GLU C 17 56.051 4.961 -5.748 1.00 0.00 H ATOM 151 N SER C 18 56.163 1.065 -7.165 1.00 0.48 N ATOM 152 CA SER C 18 56.880 -0.163 -6.739 1.00 0.45 C ATOM 153 C SER C 18 58.376 -0.018 -7.024 1.00 0.42 C ATOM 154 O SER C 18 58.779 0.452 -8.070 1.00 0.55 O ATOM 155 CB SER C 18 56.321 -1.357 -7.509 1.00 0.53 C ATOM 156 OG SER C 18 56.733 -1.277 -8.867 1.00 1.42 O ATOM 157 HA SER C 18 56.739 -0.316 -5.669 1.00 0.00 H ATOM 158 HB2 SER C 18 55.232 -1.346 -7.458 1.00 0.00 H ATOM 159 HB3 SER C 18 56.695 -2.281 -7.069 1.00 0.00 H ATOM 160 HG SER C 18 57.722 -1.287 -8.912 1.00 0.00 H ATOM 161 H SER C 18 55.263 0.988 -7.680 1.00 0.00 H ATOM 162 N ARG C 19 59.203 -0.424 -6.099 1.00 0.46 N ATOM 163 CA ARG C 19 60.674 -0.318 -6.308 1.00 0.54 C ATOM 164 C ARG C 19 61.225 -1.693 -6.690 1.00 0.52 C ATOM 165 O ARG C 19 62.263 -1.808 -7.311 1.00 0.60 O ATOM 166 CB ARG C 19 61.341 0.156 -5.014 1.00 0.70 C ATOM 167 CG ARG C 19 61.008 1.631 -4.775 1.00 0.95 C ATOM 168 CD ARG C 19 62.302 2.425 -4.587 1.00 1.11 C ATOM 169 NE ARG C 19 62.187 3.736 -5.286 1.00 1.32 N ATOM 170 CZ ARG C 19 63.254 4.454 -5.511 1.00 1.79 C ATOM 171 NH1 ARG C 19 64.427 4.025 -5.127 1.00 2.38 N ATOM 172 NH2 ARG C 19 63.149 5.603 -6.121 1.00 2.22 N ATOM 173 HA ARG C 19 60.881 0.397 -7.104 1.00 0.00 H ATOM 174 HB2 ARG C 19 60.975 -0.439 -4.178 1.00 0.00 H ATOM 175 HB3 ARG C 19 62.421 0.037 -5.097 1.00 0.00 H ATOM 176 HG2 ARG C 19 60.462 2.024 -5.633 1.00 0.00 H ATOM 177 HG3 ARG C 19 60.392 1.724 -3.881 1.00 0.00 H ATOM 178 HD2 ARG C 19 63.137 1.863 -5.004 1.00 0.00 H ATOM 179 HD3 ARG C 19 62.474 2.594 -3.524 1.00 0.00 H ATOM 180 HE ARG C 19 61.255 4.080 -5.595 1.00 0.00 H ATOM 181 HH12 ARG C 19 65.275 4.599 -5.308 1.00 0.00 H ATOM 182 HH11 ARG C 19 64.512 3.110 -4.641 1.00 0.00 H ATOM 183 HH22 ARG C 19 63.998 6.176 -6.301 1.00 0.00 H ATOM 184 HH21 ARG C 19 62.216 5.946 -6.427 1.00 0.00 H ATOM 185 H ARG C 19 58.833 -0.823 -5.213 1.00 0.00 H ATOM 186 N THR C 20 60.534 -2.737 -6.324 1.00 0.52 N ATOM 187 CA THR C 20 61.011 -4.107 -6.663 1.00 0.54 C ATOM 188 C THR C 20 59.823 -4.960 -7.109 1.00 0.50 C ATOM 189 O THR C 20 58.717 -4.478 -7.245 1.00 0.52 O ATOM 190 CB THR C 20 61.659 -4.741 -5.430 1.00 0.65 C ATOM 191 OG1 THR C 20 60.644 -5.184 -4.541 1.00 1.10 O ATOM 192 CG2 THR C 20 62.542 -3.708 -4.728 1.00 0.82 C ATOM 193 HA THR C 20 61.743 -4.050 -7.469 1.00 0.00 H ATOM 194 HB THR C 20 62.271 -5.590 -5.735 1.00 0.00 H ATOM 195 HG1 THR C 20 60.089 -4.412 -4.264 1.00 0.00 H ATOM 196 HG23 THR C 20 63.319 -3.371 -5.413 1.00 0.00 H ATOM 197 HG21 THR C 20 61.932 -2.858 -4.422 1.00 0.00 H ATOM 198 HG22 THR C 20 63.002 -4.162 -3.850 1.00 0.00 H ATOM 199 H THR C 20 59.648 -2.613 -5.794 1.00 0.00 H ATOM 200 N GLU C 21 60.043 -6.225 -7.336 1.00 0.53 N ATOM 201 CA GLU C 21 58.925 -7.108 -7.771 1.00 0.54 C ATOM 202 C GLU C 21 58.244 -7.708 -6.539 1.00 0.54 C ATOM 203 O GLU C 21 57.704 -8.795 -6.585 1.00 0.90 O ATOM 204 CB GLU C 21 59.479 -8.235 -8.646 1.00 0.68 C ATOM 205 CG GLU C 21 58.393 -8.720 -9.608 1.00 1.56 C ATOM 206 CD GLU C 21 58.887 -9.961 -10.354 1.00 2.24 C ATOM 207 OE1 GLU C 21 58.779 -11.043 -9.801 1.00 2.91 O ATOM 208 OE2 GLU C 21 59.366 -9.808 -11.466 1.00 2.77 O ATOM 209 HA GLU C 21 58.201 -6.527 -8.341 1.00 0.00 H ATOM 210 HB2 GLU C 21 60.331 -7.866 -9.217 1.00 0.00 H ATOM 211 HB3 GLU C 21 59.799 -9.062 -8.013 1.00 0.00 H ATOM 212 HG2 GLU C 21 57.493 -8.969 -9.045 1.00 0.00 H ATOM 213 HG3 GLU C 21 58.165 -7.932 -10.325 1.00 0.00 H ATOM 214 H GLU C 21 60.998 -6.617 -7.213 1.00 0.00 H ATOM 215 N THR C 22 58.271 -7.011 -5.434 1.00 0.42 N ATOM 216 CA THR C 22 57.632 -7.551 -4.200 1.00 0.40 C ATOM 217 C THR C 22 56.634 -6.534 -3.632 1.00 0.28 C ATOM 218 O THR C 22 55.754 -6.881 -2.872 1.00 0.55 O ATOM 219 CB THR C 22 58.713 -7.834 -3.155 1.00 0.51 C ATOM 220 OG1 THR C 22 59.984 -7.490 -3.690 1.00 0.64 O ATOM 221 CG2 THR C 22 58.696 -9.318 -2.788 1.00 0.70 C ATOM 222 HA THR C 22 57.102 -8.471 -4.447 1.00 0.00 H ATOM 223 HB THR C 22 58.520 -7.241 -2.261 1.00 0.00 H ATOM 224 HG1 THR C 22 59.993 -6.528 -3.925 1.00 0.00 H ATOM 225 HG23 THR C 22 57.720 -9.578 -2.378 1.00 0.00 H ATOM 226 HG21 THR C 22 58.887 -9.914 -3.680 1.00 0.00 H ATOM 227 HG22 THR C 22 59.468 -9.516 -2.045 1.00 0.00 H ATOM 228 H THR C 22 58.737 -6.082 -5.415 1.00 0.00 H ATOM 229 N ASP C 23 56.764 -5.284 -3.986 1.00 0.40 N ATOM 230 CA ASP C 23 55.819 -4.261 -3.450 1.00 0.34 C ATOM 231 C ASP C 23 54.804 -3.876 -4.526 1.00 0.41 C ATOM 232 O ASP C 23 55.024 -4.074 -5.704 1.00 0.56 O ATOM 233 CB ASP C 23 56.592 -3.010 -3.024 1.00 0.45 C ATOM 234 CG ASP C 23 57.995 -3.401 -2.561 1.00 1.09 C ATOM 235 OD1 ASP C 23 58.844 -3.605 -3.414 1.00 1.90 O ATOM 236 OD2 ASP C 23 58.197 -3.488 -1.361 1.00 1.85 O ATOM 237 HA ASP C 23 55.299 -4.682 -2.589 1.00 0.00 H ATOM 238 HB2 ASP C 23 56.667 -2.325 -3.869 1.00 0.00 H ATOM 239 HB3 ASP C 23 56.064 -2.519 -2.206 1.00 0.00 H ATOM 240 H ASP C 23 57.523 -5.002 -4.639 1.00 0.00 H ATOM 241 N LEU C 24 53.698 -3.317 -4.124 1.00 0.38 N ATOM 242 CA LEU C 24 52.666 -2.902 -5.112 1.00 0.51 C ATOM 243 C LEU C 24 52.589 -1.375 -5.130 1.00 0.48 C ATOM 244 O LEU C 24 52.600 -0.733 -4.099 1.00 0.54 O ATOM 245 CB LEU C 24 51.306 -3.476 -4.706 1.00 0.61 C ATOM 246 CG LEU C 24 51.071 -4.802 -5.431 1.00 0.72 C ATOM 247 CD1 LEU C 24 49.672 -5.324 -5.099 1.00 1.78 C ATOM 248 CD2 LEU C 24 51.185 -4.587 -6.941 1.00 1.28 C ATOM 249 HA LEU C 24 52.930 -3.274 -6.102 1.00 0.00 H ATOM 250 HB2 LEU C 24 51.290 -3.643 -3.629 1.00 0.00 H ATOM 251 HB3 LEU C 24 50.520 -2.771 -4.975 1.00 0.00 H ATOM 252 HG LEU C 24 51.818 -5.527 -5.109 1.00 0.00 H ATOM 253 HD21 LEU C 24 50.438 -3.861 -7.261 1.00 0.00 H ATOM 254 HD22 LEU C 24 52.181 -4.214 -7.179 1.00 0.00 H ATOM 255 HD23 LEU C 24 51.017 -5.533 -7.455 1.00 0.00 H ATOM 256 HD11 LEU C 24 49.589 -5.478 -4.023 1.00 0.00 H ATOM 257 HD12 LEU C 24 48.928 -4.596 -5.422 1.00 0.00 H ATOM 258 HD13 LEU C 24 49.506 -6.269 -5.616 1.00 0.00 H ATOM 259 H LEU C 24 53.536 -3.160 -3.109 1.00 0.00 H ATOM 260 N SER C 25 52.512 -0.784 -6.289 1.00 0.43 N ATOM 261 CA SER C 25 52.439 0.702 -6.355 1.00 0.41 C ATOM 262 C SER C 25 51.011 1.153 -6.058 1.00 0.41 C ATOM 263 O SER C 25 50.059 0.619 -6.592 1.00 0.47 O ATOM 264 CB SER C 25 52.832 1.177 -7.753 1.00 0.46 C ATOM 265 OG SER C 25 53.163 0.054 -8.559 1.00 0.47 O ATOM 266 HA SER C 25 53.123 1.127 -5.620 1.00 0.00 H ATOM 267 HB2 SER C 25 53.694 1.841 -7.683 1.00 0.00 H ATOM 268 HB3 SER C 25 51.997 1.714 -8.203 1.00 0.00 H ATOM 269 HG SER C 25 53.417 0.363 -9.465 1.00 0.00 H ATOM 270 H SER C 25 52.502 -1.347 -7.163 1.00 0.00 H ATOM 271 N PHE C 26 50.847 2.139 -5.219 1.00 0.39 N ATOM 272 CA PHE C 26 49.471 2.615 -4.914 1.00 0.41 C ATOM 273 C PHE C 26 49.338 4.089 -5.298 1.00 0.44 C ATOM 274 O PHE C 26 50.272 4.701 -5.774 1.00 0.45 O ATOM 275 CB PHE C 26 49.148 2.432 -3.426 1.00 0.40 C ATOM 276 CG PHE C 26 50.328 2.783 -2.548 1.00 0.31 C ATOM 277 CD1 PHE C 26 50.675 4.122 -2.361 1.00 1.15 C ATOM 278 CD2 PHE C 26 51.039 1.776 -1.880 1.00 1.13 C ATOM 279 CE1 PHE C 26 51.733 4.462 -1.512 1.00 1.12 C ATOM 280 CE2 PHE C 26 52.093 2.115 -1.025 1.00 1.19 C ATOM 281 CZ PHE C 26 52.440 3.458 -0.839 1.00 0.37 C ATOM 282 HA PHE C 26 48.763 2.023 -5.494 1.00 0.00 H ATOM 283 HB2 PHE C 26 48.309 3.077 -3.165 1.00 0.00 H ATOM 284 HB3 PHE C 26 48.874 1.392 -3.250 1.00 0.00 H ATOM 285 HD2 PHE C 26 50.771 0.730 -2.027 1.00 0.00 H ATOM 286 HE2 PHE C 26 52.644 1.333 -0.503 1.00 0.00 H ATOM 287 HZ PHE C 26 53.260 3.722 -0.171 1.00 0.00 H ATOM 288 HE1 PHE C 26 52.007 5.508 -1.374 1.00 0.00 H ATOM 289 HD1 PHE C 26 50.120 4.905 -2.878 1.00 0.00 H ATOM 290 H PHE C 26 51.670 2.587 -4.768 1.00 0.00 H ATOM 291 N LYS C 27 48.177 4.660 -5.108 1.00 0.50 N ATOM 292 CA LYS C 27 47.976 6.092 -5.473 1.00 0.57 C ATOM 293 C LYS C 27 47.631 6.901 -4.220 1.00 0.50 C ATOM 294 O LYS C 27 47.434 6.356 -3.152 1.00 0.49 O ATOM 295 CB LYS C 27 46.831 6.205 -6.481 1.00 0.68 C ATOM 296 CG LYS C 27 47.243 5.552 -7.800 1.00 1.30 C ATOM 297 CD LYS C 27 46.006 5.347 -8.675 1.00 1.84 C ATOM 298 CE LYS C 27 46.053 6.313 -9.860 1.00 2.70 C ATOM 299 NZ LYS C 27 44.969 5.971 -10.824 1.00 3.26 N ATOM 300 HA LYS C 27 48.893 6.483 -5.915 1.00 0.00 H ATOM 301 HB2 LYS C 27 45.949 5.701 -6.086 1.00 0.00 H ATOM 302 HB3 LYS C 27 46.601 7.256 -6.653 1.00 0.00 H ATOM 303 HG2 LYS C 27 47.953 6.196 -8.319 1.00 0.00 H ATOM 304 HG3 LYS C 27 47.710 4.588 -7.598 1.00 0.00 H ATOM 305 HD2 LYS C 27 45.987 4.321 -9.043 1.00 0.00 H ATOM 306 HD3 LYS C 27 45.109 5.537 -8.086 1.00 0.00 H ATOM 307 HE2 LYS C 27 47.020 6.232 -10.357 1.00 0.00 H ATOM 308 HE3 LYS C 27 45.913 7.333 -9.503 1.00 0.00 H ATOM 309 HZ1 LYS C 27 45.104 4.998 -11.164 1.00 0.00 H ATOM 310 HZ2 LYS C 27 44.047 6.049 -10.349 1.00 0.00 H ATOM 311 HZ3 LYS C 27 45.002 6.629 -11.629 1.00 0.00 H ATOM 312 H LYS C 27 47.391 4.114 -4.701 1.00 0.00 H ATOM 313 N LYS C 28 47.551 8.198 -4.344 1.00 0.59 N ATOM 314 CA LYS C 28 47.217 9.040 -3.161 1.00 0.61 C ATOM 315 C LYS C 28 45.722 8.926 -2.863 1.00 0.56 C ATOM 316 O LYS C 28 44.888 9.264 -3.679 1.00 0.77 O ATOM 317 CB LYS C 28 47.569 10.500 -3.454 1.00 0.78 C ATOM 318 CG LYS C 28 47.225 11.362 -2.238 1.00 0.97 C ATOM 319 CD LYS C 28 46.429 12.589 -2.689 1.00 1.36 C ATOM 320 CE LYS C 28 47.263 13.851 -2.463 1.00 1.71 C ATOM 321 NZ LYS C 28 46.539 15.030 -3.015 1.00 2.48 N ATOM 322 HA LYS C 28 47.788 8.697 -2.299 1.00 0.00 H ATOM 323 HB2 LYS C 28 48.635 10.581 -3.667 1.00 0.00 H ATOM 324 HB3 LYS C 28 47.000 10.845 -4.317 1.00 0.00 H ATOM 325 HG2 LYS C 28 46.628 10.779 -1.537 1.00 0.00 H ATOM 326 HG3 LYS C 28 48.144 11.685 -1.750 1.00 0.00 H ATOM 327 HD2 LYS C 28 46.189 12.497 -3.748 1.00 0.00 H ATOM 328 HD3 LYS C 28 45.506 12.655 -2.113 1.00 0.00 H ATOM 329 HE2 LYS C 28 48.224 13.746 -2.966 1.00 0.00 H ATOM 330 HE3 LYS C 28 47.427 13.992 -1.395 1.00 0.00 H ATOM 331 HZ1 LYS C 28 46.384 14.894 -4.034 1.00 0.00 H ATOM 332 HZ2 LYS C 28 45.622 15.129 -2.534 1.00 0.00 H ATOM 333 HZ3 LYS C 28 47.107 15.887 -2.861 1.00 0.00 H ATOM 334 H LYS C 28 47.720 8.644 -5.268 1.00 0.00 H ATOM 335 N GLY C 29 45.375 8.451 -1.699 1.00 0.49 N ATOM 336 CA GLY C 29 43.933 8.314 -1.351 1.00 0.54 C ATOM 337 C GLY C 29 43.486 6.870 -1.583 1.00 0.52 C ATOM 338 O GLY C 29 42.366 6.503 -1.290 1.00 0.62 O ATOM 339 HA3 GLY C 29 43.343 8.982 -1.978 1.00 0.00 H ATOM 340 HA2 GLY C 29 43.786 8.576 -0.303 1.00 0.00 H ATOM 341 H GLY C 29 46.105 8.168 -1.014 1.00 0.00 H ATOM 342 N GLU C 30 44.353 6.046 -2.107 1.00 0.48 N ATOM 343 CA GLU C 30 43.970 4.628 -2.354 1.00 0.55 C ATOM 344 C GLU C 30 43.980 3.863 -1.030 1.00 0.47 C ATOM 345 O GLU C 30 44.910 3.958 -0.254 1.00 0.51 O ATOM 346 CB GLU C 30 44.970 3.988 -3.319 1.00 0.64 C ATOM 347 CG GLU C 30 44.506 2.572 -3.667 1.00 0.70 C ATOM 348 CD GLU C 30 45.268 2.070 -4.895 1.00 0.72 C ATOM 349 OE1 GLU C 30 46.465 2.298 -4.960 1.00 0.92 O ATOM 350 OE2 GLU C 30 44.642 1.465 -5.750 1.00 1.42 O ATOM 351 HA GLU C 30 42.972 4.592 -2.790 1.00 0.00 H ATOM 352 HB2 GLU C 30 45.031 4.585 -4.229 1.00 0.00 H ATOM 353 HB3 GLU C 30 45.952 3.944 -2.849 1.00 0.00 H ATOM 354 HG2 GLU C 30 44.699 1.909 -2.824 1.00 0.00 H ATOM 355 HG3 GLU C 30 43.437 2.583 -3.882 1.00 0.00 H ATOM 356 H GLU C 30 45.308 6.379 -2.351 1.00 0.00 H ATOM 357 N ARG C 31 42.951 3.107 -0.764 1.00 0.52 N ATOM 358 CA ARG C 31 42.904 2.338 0.511 1.00 0.52 C ATOM 359 C ARG C 31 43.812 1.112 0.400 1.00 0.41 C ATOM 360 O ARG C 31 43.933 0.510 -0.648 1.00 0.56 O ATOM 361 CB ARG C 31 41.468 1.886 0.783 1.00 0.74 C ATOM 362 CG ARG C 31 40.594 3.108 1.075 1.00 1.02 C ATOM 363 CD ARG C 31 39.185 2.868 0.530 1.00 1.62 C ATOM 364 NE ARG C 31 38.255 3.892 1.084 1.00 1.88 N ATOM 365 CZ ARG C 31 38.307 5.125 0.656 1.00 2.57 C ATOM 366 NH1 ARG C 31 39.174 5.466 -0.259 1.00 3.17 N ATOM 367 NH2 ARG C 31 37.490 6.018 1.143 1.00 3.18 N ATOM 368 HA ARG C 31 43.246 2.971 1.330 1.00 0.00 H ATOM 369 HB2 ARG C 31 41.080 1.362 -0.091 1.00 0.00 H ATOM 370 HB3 ARG C 31 41.455 1.216 1.643 1.00 0.00 H ATOM 371 HG2 ARG C 31 40.545 3.271 2.152 1.00 0.00 H ATOM 372 HG3 ARG C 31 41.025 3.987 0.595 1.00 0.00 H ATOM 373 HD2 ARG C 31 38.847 1.874 0.822 1.00 0.00 H ATOM 374 HD3 ARG C 31 39.199 2.940 -0.558 1.00 0.00 H ATOM 375 HE ARG C 31 37.563 3.624 1.813 1.00 0.00 H ATOM 376 HH12 ARG C 31 39.213 6.448 -0.598 1.00 0.00 H ATOM 377 HH11 ARG C 31 39.825 4.755 -0.649 1.00 0.00 H ATOM 378 HH22 ARG C 31 37.530 7.000 0.803 1.00 0.00 H ATOM 379 HH21 ARG C 31 36.798 5.748 1.871 1.00 0.00 H ATOM 380 H ARG C 31 42.164 3.041 -1.441 1.00 0.00 H ATOM 381 N LEU C 32 44.451 0.737 1.474 1.00 0.39 N ATOM 382 CA LEU C 32 45.350 -0.450 1.429 1.00 0.41 C ATOM 383 C LEU C 32 45.132 -1.301 2.681 1.00 0.37 C ATOM 384 O LEU C 32 45.347 -0.856 3.791 1.00 0.50 O ATOM 385 CB LEU C 32 46.807 0.016 1.378 1.00 0.59 C ATOM 386 CG LEU C 32 47.115 0.583 -0.008 1.00 0.66 C ATOM 387 CD1 LEU C 32 47.786 1.950 0.138 1.00 0.95 C ATOM 388 CD2 LEU C 32 48.056 -0.369 -0.750 1.00 0.85 C ATOM 389 HA LEU C 32 45.126 -1.043 0.542 1.00 0.00 H ATOM 390 HB2 LEU C 32 46.968 0.788 2.130 1.00 0.00 H ATOM 391 HB3 LEU C 32 47.466 -0.829 1.579 1.00 0.00 H ATOM 392 HG LEU C 32 46.188 0.691 -0.571 1.00 0.00 H ATOM 393 HD21 LEU C 32 48.982 -0.475 -0.186 1.00 0.00 H ATOM 394 HD22 LEU C 32 47.578 -1.343 -0.853 1.00 0.00 H ATOM 395 HD23 LEU C 32 48.275 0.036 -1.738 1.00 0.00 H ATOM 396 HD11 LEU C 32 47.116 2.627 0.668 1.00 0.00 H ATOM 397 HD12 LEU C 32 48.713 1.840 0.701 1.00 0.00 H ATOM 398 HD13 LEU C 32 48.005 2.353 -0.851 1.00 0.00 H ATOM 399 H LEU C 32 44.333 1.267 2.361 1.00 0.00 H ATOM 400 N GLN C 33 44.705 -2.522 2.513 1.00 0.33 N ATOM 401 CA GLN C 33 44.473 -3.399 3.695 1.00 0.39 C ATOM 402 C GLN C 33 45.819 -3.838 4.275 1.00 0.35 C ATOM 403 O GLN C 33 46.370 -4.850 3.891 1.00 0.52 O ATOM 404 CB GLN C 33 43.672 -4.630 3.265 1.00 0.49 C ATOM 405 CG GLN C 33 42.210 -4.461 3.683 1.00 1.12 C ATOM 406 CD GLN C 33 41.592 -5.835 3.948 1.00 1.47 C ATOM 407 OE1 GLN C 33 41.519 -6.663 3.061 1.00 2.20 O ATOM 408 NE2 GLN C 33 41.140 -6.115 5.140 1.00 2.00 N ATOM 409 HA GLN C 33 43.914 -2.851 4.453 1.00 0.00 H ATOM 410 HB2 GLN C 33 43.730 -4.741 2.182 1.00 0.00 H ATOM 411 HB3 GLN C 33 44.086 -5.518 3.743 1.00 0.00 H ATOM 412 HG2 GLN C 33 42.159 -3.858 4.590 1.00 0.00 H ATOM 413 HG3 GLN C 33 41.659 -3.963 2.885 1.00 0.00 H ATOM 414 HE22 GLN C 33 41.202 -5.407 5.899 1.00 0.00 H ATOM 415 HE21 GLN C 33 40.718 -7.046 5.331 1.00 0.00 H ATOM 416 H GLN C 33 44.527 -2.883 1.554 1.00 0.00 H ATOM 417 N ILE C 34 46.353 -3.085 5.198 1.00 0.33 N ATOM 418 CA ILE C 34 47.663 -3.461 5.800 1.00 0.31 C ATOM 419 C ILE C 34 47.622 -4.929 6.227 1.00 0.33 C ATOM 420 O ILE C 34 46.577 -5.469 6.533 1.00 0.53 O ATOM 421 CB ILE C 34 47.938 -2.579 7.020 1.00 0.33 C ATOM 422 CG1 ILE C 34 48.262 -1.157 6.555 1.00 0.39 C ATOM 423 CG2 ILE C 34 49.125 -3.143 7.805 1.00 0.36 C ATOM 424 CD1 ILE C 34 49.606 -1.152 5.823 1.00 0.41 C ATOM 425 HA ILE C 34 48.456 -3.318 5.066 1.00 0.00 H ATOM 426 HB ILE C 34 47.057 -2.562 7.662 1.00 0.00 H ATOM 427 HG12 ILE C 34 47.480 -0.808 5.881 1.00 0.00 H ATOM 428 HG13 ILE C 34 48.317 -0.495 7.420 1.00 0.00 H ATOM 429 HD11 ILE C 34 50.387 -1.501 6.498 1.00 0.00 H ATOM 430 HD12 ILE C 34 49.550 -1.813 4.958 1.00 0.00 H ATOM 431 HD13 ILE C 34 49.835 -0.139 5.493 1.00 0.00 H ATOM 432 HG21 ILE C 34 48.893 -4.156 8.135 1.00 0.00 H ATOM 433 HG22 ILE C 34 50.007 -3.161 7.165 1.00 0.00 H ATOM 434 HG23 ILE C 34 49.318 -2.512 8.673 1.00 0.00 H ATOM 435 H ILE C 34 45.864 -2.223 5.513 1.00 0.00 H ATOM 436 N VAL C 35 48.751 -5.579 6.250 1.00 0.37 N ATOM 437 CA VAL C 35 48.779 -7.012 6.659 1.00 0.40 C ATOM 438 C VAL C 35 49.815 -7.199 7.765 1.00 0.43 C ATOM 439 O VAL C 35 49.483 -7.416 8.913 1.00 0.59 O ATOM 440 CB VAL C 35 49.151 -7.880 5.455 1.00 0.38 C ATOM 441 CG1 VAL C 35 49.196 -9.349 5.879 1.00 0.45 C ATOM 442 CG2 VAL C 35 48.103 -7.700 4.354 1.00 0.40 C ATOM 443 HA VAL C 35 47.796 -7.308 7.026 1.00 0.00 H ATOM 444 HB VAL C 35 50.129 -7.580 5.080 1.00 0.00 H ATOM 445 HG11 VAL C 35 49.942 -9.477 6.664 1.00 0.00 H ATOM 446 HG12 VAL C 35 48.217 -9.648 6.254 1.00 0.00 H ATOM 447 HG13 VAL C 35 49.461 -9.966 5.020 1.00 0.00 H ATOM 448 HG21 VAL C 35 47.126 -8.001 4.732 1.00 0.00 H ATOM 449 HG22 VAL C 35 48.071 -6.653 4.052 1.00 0.00 H ATOM 450 HG23 VAL C 35 48.369 -8.319 3.497 1.00 0.00 H ATOM 451 H VAL C 35 49.633 -5.098 5.983 1.00 0.00 H ATOM 452 N ASN C 36 51.068 -7.109 7.426 1.00 0.40 N ATOM 453 CA ASN C 36 52.132 -7.274 8.454 1.00 0.49 C ATOM 454 C ASN C 36 52.900 -5.960 8.600 1.00 0.40 C ATOM 455 O ASN C 36 53.529 -5.493 7.670 1.00 0.41 O ATOM 456 CB ASN C 36 53.093 -8.383 8.024 1.00 0.64 C ATOM 457 CG ASN C 36 53.102 -9.487 9.083 1.00 1.17 C ATOM 458 OD1 ASN C 36 52.218 -9.555 9.913 1.00 1.76 O ATOM 459 ND2 ASN C 36 54.071 -10.361 9.089 1.00 1.84 N ATOM 460 HA ASN C 36 51.679 -7.541 9.409 1.00 0.00 H ATOM 461 HB2 ASN C 36 52.767 -8.797 7.070 1.00 0.00 H ATOM 462 HB3 ASN C 36 54.097 -7.973 7.917 1.00 0.00 H ATOM 463 HD22 ASN C 36 54.828 -10.303 8.378 1.00 0.00 H ATOM 464 HD21 ASN C 36 54.086 -11.116 9.804 1.00 0.00 H ATOM 465 H ASN C 36 51.326 -6.922 6.436 1.00 0.00 H ATOM 466 N ASN C 37 52.850 -5.358 9.756 1.00 0.43 N ATOM 467 CA ASN C 37 53.573 -4.072 9.959 1.00 0.43 C ATOM 468 C ASN C 37 54.639 -4.247 11.043 1.00 0.47 C ATOM 469 O ASN C 37 54.815 -3.400 11.896 1.00 0.75 O ATOM 470 CB ASN C 37 52.578 -2.992 10.390 1.00 0.52 C ATOM 471 CG ASN C 37 51.587 -3.583 11.394 1.00 1.07 C ATOM 472 OD1 ASN C 37 50.779 -4.421 11.046 1.00 1.94 O ATOM 473 ND2 ASN C 37 51.615 -3.180 12.635 1.00 1.59 N ATOM 474 HA ASN C 37 54.053 -3.775 9.026 1.00 0.00 H ATOM 475 HB2 ASN C 37 53.117 -2.166 10.854 1.00 0.00 H ATOM 476 HB3 ASN C 37 52.037 -2.627 9.517 1.00 0.00 H ATOM 477 HD22 ASN C 37 52.306 -2.463 12.933 1.00 0.00 H ATOM 478 HD21 ASN C 37 50.946 -3.576 13.326 1.00 0.00 H ATOM 479 H ASN C 37 52.305 -5.776 10.537 1.00 0.00 H ATOM 480 N THR C 38 55.351 -5.341 11.019 1.00 0.50 N ATOM 481 CA THR C 38 56.403 -5.568 12.051 1.00 0.52 C ATOM 482 C THR C 38 57.736 -5.885 11.367 1.00 0.48 C ATOM 483 O THR C 38 58.764 -5.982 12.008 1.00 0.63 O ATOM 484 CB THR C 38 55.998 -6.744 12.943 1.00 0.71 C ATOM 485 OG1 THR C 38 56.974 -6.923 13.959 1.00 0.84 O ATOM 486 CG2 THR C 38 55.897 -8.015 12.098 1.00 0.82 C ATOM 487 HA THR C 38 56.512 -4.669 12.658 1.00 0.00 H ATOM 488 HB THR C 38 55.031 -6.538 13.401 1.00 0.00 H ATOM 489 HG1 THR C 38 57.852 -7.111 13.542 1.00 0.00 H ATOM 490 HG23 THR C 38 55.147 -7.874 11.320 1.00 0.00 H ATOM 491 HG21 THR C 38 56.864 -8.223 11.639 1.00 0.00 H ATOM 492 HG22 THR C 38 55.608 -8.851 12.735 1.00 0.00 H ATOM 493 H THR C 38 55.184 -6.054 10.280 1.00 0.00 H ATOM 494 N GLU C 39 57.730 -6.047 10.072 1.00 0.51 N ATOM 495 CA GLU C 39 58.998 -6.359 9.354 1.00 0.52 C ATOM 496 C GLU C 39 59.947 -5.163 9.451 1.00 0.42 C ATOM 497 O GLU C 39 61.153 -5.311 9.416 1.00 0.59 O ATOM 498 CB GLU C 39 58.692 -6.649 7.882 1.00 0.60 C ATOM 499 CG GLU C 39 59.952 -7.178 7.191 1.00 0.99 C ATOM 500 CD GLU C 39 60.217 -8.616 7.642 1.00 1.86 C ATOM 501 OE1 GLU C 39 59.399 -9.470 7.343 1.00 2.53 O ATOM 502 OE2 GLU C 39 61.235 -8.838 8.277 1.00 2.58 O ATOM 503 HA GLU C 39 59.467 -7.232 9.807 1.00 0.00 H ATOM 504 HB2 GLU C 39 57.901 -7.396 7.816 1.00 0.00 H ATOM 505 HB3 GLU C 39 58.366 -5.732 7.391 1.00 0.00 H ATOM 506 HG2 GLU C 39 59.810 -7.156 6.110 1.00 0.00 H ATOM 507 HG3 GLU C 39 60.803 -6.551 7.457 1.00 0.00 H ATOM 508 H GLU C 39 56.840 -5.958 9.541 1.00 0.00 H ATOM 509 N GLY C 40 59.413 -3.979 9.575 1.00 0.34 N ATOM 510 CA GLY C 40 60.285 -2.775 9.675 1.00 0.30 C ATOM 511 C GLY C 40 59.552 -1.563 9.098 1.00 0.26 C ATOM 512 O GLY C 40 58.445 -1.251 9.489 1.00 0.32 O ATOM 513 HA3 GLY C 40 61.204 -2.945 9.114 1.00 0.00 H ATOM 514 HA2 GLY C 40 60.528 -2.588 10.721 1.00 0.00 H ATOM 515 H GLY C 40 58.379 -3.876 9.604 1.00 0.00 H ATOM 516 N ASP C 41 60.160 -0.878 8.169 1.00 0.28 N ATOM 517 CA ASP C 41 59.497 0.313 7.567 1.00 0.32 C ATOM 518 C ASP C 41 58.675 -0.119 6.351 1.00 0.28 C ATOM 519 O ASP C 41 58.120 0.698 5.643 1.00 0.40 O ATOM 520 CB ASP C 41 60.561 1.322 7.130 1.00 0.45 C ATOM 521 CG ASP C 41 61.236 1.921 8.365 1.00 0.67 C ATOM 522 OD1 ASP C 41 60.606 2.730 9.026 1.00 1.29 O ATOM 523 OD2 ASP C 41 62.371 1.560 8.629 1.00 1.31 O ATOM 524 HA ASP C 41 58.839 0.773 8.304 1.00 0.00 H ATOM 525 HB2 ASP C 41 61.308 0.819 6.516 1.00 0.00 H ATOM 526 HB3 ASP C 41 60.092 2.117 6.551 1.00 0.00 H ATOM 527 H ASP C 41 61.107 -1.163 7.849 1.00 0.00 H ATOM 528 N TRP C 42 58.591 -1.397 6.100 1.00 0.27 N ATOM 529 CA TRP C 42 57.804 -1.876 4.930 1.00 0.25 C ATOM 530 C TRP C 42 56.764 -2.896 5.398 1.00 0.24 C ATOM 531 O TRP C 42 57.090 -3.905 5.993 1.00 0.31 O ATOM 532 CB TRP C 42 58.747 -2.523 3.912 1.00 0.30 C ATOM 533 CG TRP C 42 59.559 -1.458 3.245 1.00 0.27 C ATOM 534 CD1 TRP C 42 60.622 -0.830 3.800 1.00 0.28 C ATOM 535 CD2 TRP C 42 59.392 -0.884 1.916 1.00 0.28 C ATOM 536 NE1 TRP C 42 61.119 0.093 2.896 1.00 0.28 N ATOM 537 CE2 TRP C 42 60.394 0.097 1.720 1.00 0.27 C ATOM 538 CE3 TRP C 42 58.479 -1.117 0.871 1.00 0.33 C ATOM 539 CZ2 TRP C 42 60.484 0.821 0.530 1.00 0.30 C ATOM 540 CZ3 TRP C 42 58.569 -0.390 -0.328 1.00 0.36 C ATOM 541 CH2 TRP C 42 59.569 0.577 -0.497 1.00 0.34 C ATOM 542 HA TRP C 42 57.294 -1.034 4.462 1.00 0.00 H ATOM 543 HB2 TRP C 42 59.410 -3.221 4.422 1.00 0.00 H ATOM 544 HB3 TRP C 42 58.163 -3.059 3.164 1.00 0.00 H ATOM 545 HE1 TRP C 42 61.937 0.708 3.080 1.00 0.00 H ATOM 546 HD1 TRP C 42 61.021 -1.020 4.796 1.00 0.00 H ATOM 547 HZ2 TRP C 42 61.264 1.572 0.403 1.00 0.00 H ATOM 548 HH2 TRP C 42 59.633 1.138 -1.429 1.00 0.00 H ATOM 549 HZ3 TRP C 42 57.857 -0.579 -1.131 1.00 0.00 H ATOM 550 HE3 TRP C 42 57.697 -1.866 0.992 1.00 0.00 H ATOM 551 H TRP C 42 59.074 -2.081 6.717 1.00 0.00 H ATOM 552 N TRP C 43 55.512 -2.635 5.140 1.00 0.25 N ATOM 553 CA TRP C 43 54.440 -3.577 5.573 1.00 0.26 C ATOM 554 C TRP C 43 53.794 -4.217 4.345 1.00 0.27 C ATOM 555 O TRP C 43 53.871 -3.700 3.251 1.00 0.28 O ATOM 556 CB TRP C 43 53.379 -2.800 6.351 1.00 0.26 C ATOM 557 CG TRP C 43 54.046 -1.893 7.330 1.00 0.26 C ATOM 558 CD1 TRP C 43 55.248 -2.115 7.909 1.00 0.30 C ATOM 559 CD2 TRP C 43 53.567 -0.626 7.854 1.00 0.26 C ATOM 560 NE1 TRP C 43 55.536 -1.061 8.757 1.00 0.32 N ATOM 561 CE2 TRP C 43 54.529 -0.116 8.756 1.00 0.30 C ATOM 562 CE3 TRP C 43 52.401 0.121 7.631 1.00 0.25 C ATOM 563 CZ2 TRP C 43 54.337 1.098 9.418 1.00 0.33 C ATOM 564 CZ3 TRP C 43 52.202 1.344 8.294 1.00 0.28 C ATOM 565 CH2 TRP C 43 53.169 1.831 9.186 1.00 0.32 C ATOM 566 HA TRP C 43 54.870 -4.355 6.204 1.00 0.00 H ATOM 567 HB2 TRP C 43 52.779 -2.210 5.658 1.00 0.00 H ATOM 568 HB3 TRP C 43 52.734 -3.499 6.884 1.00 0.00 H ATOM 569 HE1 TRP C 43 56.404 -0.989 9.325 1.00 0.00 H ATOM 570 HD1 TRP C 43 55.885 -2.982 7.736 1.00 0.00 H ATOM 571 HZ2 TRP C 43 55.092 1.472 10.110 1.00 0.00 H ATOM 572 HH2 TRP C 43 53.010 2.780 9.698 1.00 0.00 H ATOM 573 HZ3 TRP C 43 51.292 1.917 8.114 1.00 0.00 H ATOM 574 HE3 TRP C 43 51.645 -0.249 6.939 1.00 0.00 H ATOM 575 H TRP C 43 55.260 -1.765 4.629 1.00 0.00 H ATOM 576 N LEU C 44 53.148 -5.335 4.515 1.00 0.27 N ATOM 577 CA LEU C 44 52.492 -5.990 3.349 1.00 0.29 C ATOM 578 C LEU C 44 51.050 -5.492 3.239 1.00 0.30 C ATOM 579 O LEU C 44 50.230 -5.743 4.099 1.00 0.46 O ATOM 580 CB LEU C 44 52.511 -7.509 3.527 1.00 0.31 C ATOM 581 CG LEU C 44 52.111 -8.190 2.213 1.00 0.34 C ATOM 582 CD1 LEU C 44 53.195 -7.972 1.153 1.00 1.10 C ATOM 583 CD2 LEU C 44 51.945 -9.689 2.457 1.00 0.99 C ATOM 584 HA LEU C 44 53.033 -5.739 2.436 1.00 0.00 H ATOM 585 HB2 LEU C 44 53.514 -7.828 3.810 1.00 0.00 H ATOM 586 HB3 LEU C 44 51.807 -7.791 4.310 1.00 0.00 H ATOM 587 HG LEU C 44 51.174 -7.760 1.859 1.00 0.00 H ATOM 588 HD21 LEU C 44 52.888 -10.104 2.814 1.00 0.00 H ATOM 589 HD22 LEU C 44 51.169 -9.850 3.205 1.00 0.00 H ATOM 590 HD23 LEU C 44 51.660 -10.178 1.525 1.00 0.00 H ATOM 591 HD11 LEU C 44 53.321 -6.903 0.978 1.00 0.00 H ATOM 592 HD12 LEU C 44 54.135 -8.397 1.504 1.00 0.00 H ATOM 593 HD13 LEU C 44 52.898 -8.461 0.225 1.00 0.00 H ATOM 594 H LEU C 44 53.090 -5.768 5.459 1.00 0.00 H ATOM 595 N ALA C 45 50.734 -4.783 2.191 1.00 0.37 N ATOM 596 CA ALA C 45 49.345 -4.268 2.041 1.00 0.36 C ATOM 597 C ALA C 45 48.634 -5.027 0.920 1.00 0.30 C ATOM 598 O ALA C 45 49.245 -5.454 -0.040 1.00 0.42 O ATOM 599 CB ALA C 45 49.387 -2.777 1.702 1.00 0.48 C ATOM 600 HA ALA C 45 48.803 -4.413 2.975 1.00 0.00 H ATOM 601 HB1 ALA C 45 49.890 -2.237 2.504 1.00 0.00 H ATOM 602 HB2 ALA C 45 49.931 -2.633 0.768 1.00 0.00 H ATOM 603 HB3 ALA C 45 48.369 -2.402 1.593 1.00 0.00 H ATOM 604 H ALA C 45 51.449 -4.578 1.464 1.00 0.00 H ATOM 605 N HIS C 46 47.346 -5.197 1.035 1.00 0.31 N ATOM 606 CA HIS C 46 46.592 -5.926 -0.021 1.00 0.35 C ATOM 607 C HIS C 46 45.563 -4.982 -0.649 1.00 0.44 C ATOM 608 O HIS C 46 44.668 -4.495 0.013 1.00 0.47 O ATOM 609 CB HIS C 46 45.879 -7.129 0.605 1.00 0.43 C ATOM 610 CG HIS C 46 44.847 -7.663 -0.350 1.00 0.55 C ATOM 611 ND1 HIS C 46 45.188 -8.427 -1.455 1.00 0.71 N ATOM 612 CD2 HIS C 46 43.480 -7.549 -0.380 1.00 0.77 C ATOM 613 CE1 HIS C 46 44.048 -8.740 -2.098 1.00 0.79 C ATOM 614 NE2 HIS C 46 42.977 -8.230 -1.484 1.00 0.84 N ATOM 615 HA HIS C 46 47.279 -6.276 -0.792 1.00 0.00 H ATOM 616 HB2 HIS C 46 46.608 -7.909 0.823 1.00 0.00 H ATOM 617 HB3 HIS C 46 45.391 -6.820 1.530 1.00 0.00 H ATOM 618 HD2 HIS C 46 42.879 -7.007 0.350 1.00 0.00 H ATOM 619 HE1 HIS C 46 44.004 -9.337 -3.009 1.00 0.00 H ATOM 620 H HIS C 46 46.845 -4.823 1.866 1.00 0.00 H ATOM 621 N SER C 47 45.686 -4.718 -1.921 1.00 0.61 N ATOM 622 CA SER C 47 44.718 -3.804 -2.591 1.00 0.80 C ATOM 623 C SER C 47 43.377 -4.518 -2.769 1.00 0.90 C ATOM 624 O SER C 47 43.318 -5.645 -3.221 1.00 0.91 O ATOM 625 CB SER C 47 45.265 -3.399 -3.961 1.00 0.94 C ATOM 626 OG SER C 47 46.462 -2.653 -3.787 1.00 1.13 O ATOM 627 HA SER C 47 44.576 -2.914 -1.977 1.00 0.00 H ATOM 628 HB2 SER C 47 44.527 -2.788 -4.482 1.00 0.00 H ATOM 629 HB3 SER C 47 45.475 -4.293 -4.548 1.00 0.00 H ATOM 630 HG SER C 47 46.817 -2.390 -4.673 1.00 0.00 H ATOM 631 H SER C 47 46.460 -5.146 -2.468 1.00 0.00 H ATOM 632 N LEU C 48 42.299 -3.872 -2.418 1.00 1.06 N ATOM 633 CA LEU C 48 40.962 -4.514 -2.567 1.00 1.24 C ATOM 634 C LEU C 48 40.393 -4.191 -3.950 1.00 1.44 C ATOM 635 O LEU C 48 39.546 -4.895 -4.464 1.00 1.62 O ATOM 636 CB LEU C 48 40.016 -3.976 -1.491 1.00 1.39 C ATOM 637 CG LEU C 48 40.616 -4.231 -0.108 1.00 1.22 C ATOM 638 CD1 LEU C 48 39.816 -3.465 0.947 1.00 1.52 C ATOM 639 CD2 LEU C 48 40.562 -5.729 0.200 1.00 1.17 C ATOM 640 HA LEU C 48 41.063 -5.594 -2.457 1.00 0.00 H ATOM 641 HB2 LEU C 48 39.875 -2.905 -1.634 1.00 0.00 H ATOM 642 HB3 LEU C 48 39.053 -4.481 -1.568 1.00 0.00 H ATOM 643 HG LEU C 48 41.652 -3.892 -0.093 1.00 0.00 H ATOM 644 HD21 LEU C 48 39.525 -6.065 0.184 1.00 0.00 H ATOM 645 HD22 LEU C 48 41.133 -6.274 -0.552 1.00 0.00 H ATOM 646 HD23 LEU C 48 40.990 -5.912 1.186 1.00 0.00 H ATOM 647 HD11 LEU C 48 39.854 -2.398 0.726 1.00 0.00 H ATOM 648 HD12 LEU C 48 38.780 -3.804 0.933 1.00 0.00 H ATOM 649 HD13 LEU C 48 40.246 -3.649 1.932 1.00 0.00 H ATOM 650 H LEU C 48 42.373 -2.908 -2.034 1.00 0.00 H ATOM 651 N THR C 49 40.851 -3.131 -4.557 1.00 1.58 N ATOM 652 CA THR C 49 40.335 -2.761 -5.905 1.00 1.82 C ATOM 653 C THR C 49 40.628 -3.891 -6.894 1.00 1.73 C ATOM 654 O THR C 49 39.738 -4.417 -7.532 1.00 1.83 O ATOM 655 CB THR C 49 41.023 -1.479 -6.379 1.00 2.12 C ATOM 656 OG1 THR C 49 41.021 -0.525 -5.325 1.00 2.28 O ATOM 657 CG2 THR C 49 40.273 -0.912 -7.585 1.00 2.52 C ATOM 658 HA THR C 49 39.259 -2.598 -5.849 1.00 0.00 H ATOM 659 HB THR C 49 42.051 -1.702 -6.666 1.00 0.00 H ATOM 660 HG1 THR C 49 41.466 0.305 -5.631 1.00 0.00 H ATOM 661 HG23 THR C 49 40.276 -1.646 -8.391 1.00 0.00 H ATOM 662 HG21 THR C 49 39.245 -0.688 -7.300 1.00 0.00 H ATOM 663 HG22 THR C 49 40.765 0.001 -7.921 1.00 0.00 H ATOM 664 H THR C 49 41.577 -2.544 -4.100 1.00 0.00 H ATOM 665 N THR C 50 41.870 -4.268 -7.029 1.00 1.70 N ATOM 666 CA THR C 50 42.217 -5.362 -7.980 1.00 1.76 C ATOM 667 C THR C 50 42.282 -6.693 -7.228 1.00 1.49 C ATOM 668 O THR C 50 41.859 -7.719 -7.724 1.00 1.70 O ATOM 669 CB THR C 50 43.577 -5.071 -8.618 1.00 2.04 C ATOM 670 OG1 THR C 50 44.353 -4.276 -7.733 1.00 2.68 O ATOM 671 CG2 THR C 50 43.375 -4.320 -9.935 1.00 2.60 C ATOM 672 HA THR C 50 41.455 -5.421 -8.757 1.00 0.00 H ATOM 673 HB THR C 50 44.095 -6.010 -8.813 1.00 0.00 H ATOM 674 HG1 THR C 50 45.233 -4.088 -8.146 1.00 0.00 H ATOM 675 HG23 THR C 50 42.779 -4.931 -10.613 1.00 0.00 H ATOM 676 HG21 THR C 50 42.857 -3.381 -9.741 1.00 0.00 H ATOM 677 HG22 THR C 50 44.345 -4.114 -10.387 1.00 0.00 H ATOM 678 H THR C 50 42.617 -3.805 -6.473 1.00 0.00 H ATOM 679 N GLY C 51 42.809 -6.687 -6.034 1.00 1.21 N ATOM 680 CA GLY C 51 42.902 -7.952 -5.253 1.00 1.05 C ATOM 681 C GLY C 51 44.317 -8.523 -5.370 1.00 1.00 C ATOM 682 O GLY C 51 44.509 -9.719 -5.450 1.00 1.49 O ATOM 683 HA3 GLY C 51 42.185 -8.674 -5.644 1.00 0.00 H ATOM 684 HA2 GLY C 51 42.677 -7.750 -4.206 1.00 0.00 H ATOM 685 H GLY C 51 43.164 -5.798 -5.627 1.00 0.00 H ATOM 686 N GLN C 52 45.309 -7.675 -5.379 1.00 0.89 N ATOM 687 CA GLN C 52 46.711 -8.169 -5.489 1.00 0.89 C ATOM 688 C GLN C 52 47.465 -7.845 -4.198 1.00 0.69 C ATOM 689 O GLN C 52 47.043 -7.020 -3.412 1.00 0.71 O ATOM 690 CB GLN C 52 47.402 -7.482 -6.670 1.00 1.16 C ATOM 691 CG GLN C 52 46.814 -8.003 -7.983 1.00 1.63 C ATOM 692 CD GLN C 52 47.762 -7.668 -9.136 1.00 2.38 C ATOM 693 OE1 GLN C 52 48.188 -6.539 -9.279 1.00 2.78 O ATOM 694 NE2 GLN C 52 48.113 -8.608 -9.970 1.00 3.19 N ATOM 695 HA GLN C 52 46.707 -9.247 -5.648 1.00 0.00 H ATOM 696 HB2 GLN C 52 47.247 -6.405 -6.605 1.00 0.00 H ATOM 697 HB3 GLN C 52 48.470 -7.696 -6.640 1.00 0.00 H ATOM 698 HG2 GLN C 52 46.686 -9.084 -7.920 1.00 0.00 H ATOM 699 HG3 GLN C 52 45.846 -7.533 -8.160 1.00 0.00 H ATOM 700 HE22 GLN C 52 47.749 -9.574 -9.848 1.00 0.00 H ATOM 701 HE21 GLN C 52 48.757 -8.391 -10.757 1.00 0.00 H ATOM 702 H GLN C 52 45.121 -6.654 -5.309 1.00 0.00 H ATOM 703 N THR C 53 48.579 -8.486 -3.971 1.00 0.60 N ATOM 704 CA THR C 53 49.356 -8.209 -2.730 1.00 0.47 C ATOM 705 C THR C 53 50.654 -7.489 -3.094 1.00 0.38 C ATOM 706 O THR C 53 51.160 -7.615 -4.191 1.00 0.54 O ATOM 707 CB THR C 53 49.687 -9.527 -2.023 1.00 0.66 C ATOM 708 OG1 THR C 53 48.512 -10.044 -1.414 1.00 0.81 O ATOM 709 CG2 THR C 53 50.755 -9.282 -0.954 1.00 0.67 C ATOM 710 HA THR C 53 48.763 -7.581 -2.065 1.00 0.00 H ATOM 711 HB THR C 53 50.065 -10.245 -2.751 1.00 0.00 H ATOM 712 HG1 THR C 53 48.726 -10.896 -0.957 1.00 0.00 H ATOM 713 HG23 THR C 53 51.654 -8.886 -1.425 1.00 0.00 H ATOM 714 HG21 THR C 53 50.379 -8.565 -0.224 1.00 0.00 H ATOM 715 HG22 THR C 53 50.989 -10.222 -0.454 1.00 0.00 H ATOM 716 H THR C 53 48.924 -9.189 -4.655 1.00 0.00 H ATOM 717 N GLY C 54 51.199 -6.735 -2.181 1.00 0.33 N ATOM 718 CA GLY C 54 52.464 -6.013 -2.479 1.00 0.40 C ATOM 719 C GLY C 54 52.893 -5.198 -1.260 1.00 0.38 C ATOM 720 O GLY C 54 52.132 -4.418 -0.719 1.00 0.40 O ATOM 721 HA3 GLY C 54 52.309 -5.344 -3.326 1.00 0.00 H ATOM 722 HA2 GLY C 54 53.243 -6.734 -2.725 1.00 0.00 H ATOM 723 H GLY C 54 50.751 -6.639 -1.248 1.00 0.00 H ATOM 724 N TYR C 55 54.109 -5.369 -0.824 1.00 0.38 N ATOM 725 CA TYR C 55 54.590 -4.602 0.349 1.00 0.39 C ATOM 726 C TYR C 55 54.371 -3.110 0.087 1.00 0.36 C ATOM 727 O TYR C 55 53.928 -2.718 -0.975 1.00 0.40 O ATOM 728 CB TYR C 55 56.076 -4.894 0.561 1.00 0.41 C ATOM 729 CG TYR C 55 56.249 -6.321 1.039 1.00 0.50 C ATOM 730 CD1 TYR C 55 55.646 -6.743 2.234 1.00 1.28 C ATOM 731 CD2 TYR C 55 57.015 -7.224 0.289 1.00 1.41 C ATOM 732 CE1 TYR C 55 55.810 -8.061 2.673 1.00 1.43 C ATOM 733 CE2 TYR C 55 57.177 -8.543 0.731 1.00 1.50 C ATOM 734 CZ TYR C 55 56.574 -8.961 1.923 1.00 0.95 C ATOM 735 OH TYR C 55 56.731 -10.261 2.358 1.00 1.21 O ATOM 736 HA TYR C 55 54.042 -4.892 1.245 1.00 0.00 H ATOM 737 HB3 TYR C 55 56.478 -4.209 1.308 1.00 0.00 H ATOM 738 HB2 TYR C 55 56.611 -4.758 -0.379 1.00 0.00 H ATOM 739 HD2 TYR C 55 57.485 -6.899 -0.639 1.00 0.00 H ATOM 740 HE2 TYR C 55 57.773 -9.244 0.147 1.00 0.00 H ATOM 741 HE1 TYR C 55 55.341 -8.387 3.601 1.00 0.00 H ATOM 742 HD1 TYR C 55 55.050 -6.044 2.820 1.00 0.00 H ATOM 743 HH TYR C 55 56.242 -10.384 3.210 1.00 0.00 H ATOM 744 H TYR C 55 54.742 -6.044 -1.299 1.00 0.00 H ATOM 745 N ILE C 56 54.662 -2.275 1.043 1.00 0.40 N ATOM 746 CA ILE C 56 54.450 -0.813 0.842 1.00 0.36 C ATOM 747 C ILE C 56 55.293 -0.033 1.853 1.00 0.31 C ATOM 748 O ILE C 56 55.465 -0.465 2.975 1.00 0.33 O ATOM 749 CB ILE C 56 52.973 -0.486 1.066 1.00 0.40 C ATOM 750 CG1 ILE C 56 52.497 -1.150 2.359 1.00 0.48 C ATOM 751 CG2 ILE C 56 52.149 -1.012 -0.110 1.00 0.50 C ATOM 752 CD1 ILE C 56 52.139 -0.075 3.385 1.00 0.90 C ATOM 753 HA ILE C 56 54.743 -0.537 -0.171 1.00 0.00 H ATOM 754 HB ILE C 56 52.847 0.594 1.142 1.00 0.00 H ATOM 755 HG12 ILE C 56 51.618 -1.761 2.151 1.00 0.00 H ATOM 756 HG13 ILE C 56 53.291 -1.782 2.757 1.00 0.00 H ATOM 757 HD11 ILE C 56 53.018 0.535 3.592 1.00 0.00 H ATOM 758 HD12 ILE C 56 51.344 0.555 2.987 1.00 0.00 H ATOM 759 HD13 ILE C 56 51.800 -0.551 4.305 1.00 0.00 H ATOM 760 HG21 ILE C 56 52.490 -0.540 -1.031 1.00 0.00 H ATOM 761 HG22 ILE C 56 52.275 -2.092 -0.186 1.00 0.00 H ATOM 762 HG23 ILE C 56 51.097 -0.778 0.052 1.00 0.00 H ATOM 763 H ILE C 56 55.042 -2.627 1.945 1.00 0.00 H ATOM 764 N PRO C 57 55.780 1.105 1.432 1.00 0.25 N ATOM 765 CA PRO C 57 56.592 1.978 2.294 1.00 0.20 C ATOM 766 C PRO C 57 55.680 2.707 3.287 1.00 0.21 C ATOM 767 O PRO C 57 54.680 3.288 2.916 1.00 0.22 O ATOM 768 CB PRO C 57 57.254 2.944 1.308 1.00 0.19 C ATOM 769 CG PRO C 57 56.379 2.937 0.034 1.00 0.21 C ATOM 770 CD PRO C 57 55.566 1.628 0.065 1.00 0.25 C ATOM 771 HA PRO C 57 57.330 1.448 2.895 1.00 0.00 H ATOM 772 HD3 PRO C 57 54.509 1.824 -0.114 1.00 0.00 H ATOM 773 HD2 PRO C 57 55.935 0.925 -0.681 1.00 0.00 H ATOM 774 HG3 PRO C 57 57.009 2.968 -0.855 1.00 0.00 H ATOM 775 HG2 PRO C 57 55.709 3.796 0.033 1.00 0.00 H ATOM 776 HB2 PRO C 57 57.294 3.947 1.732 1.00 0.00 H ATOM 777 HB3 PRO C 57 58.264 2.609 1.073 1.00 0.00 H ATOM 778 N SER C 58 56.003 2.650 4.550 1.00 0.22 N ATOM 779 CA SER C 58 55.142 3.304 5.576 1.00 0.23 C ATOM 780 C SER C 58 55.209 4.830 5.461 1.00 0.25 C ATOM 781 O SER C 58 54.318 5.527 5.906 1.00 0.27 O ATOM 782 CB SER C 58 55.610 2.880 6.968 1.00 0.32 C ATOM 783 OG SER C 58 57.010 2.639 6.938 1.00 0.84 O ATOM 784 HA SER C 58 54.110 2.993 5.412 1.00 0.00 H ATOM 785 HB2 SER C 58 55.090 1.970 7.266 1.00 0.00 H ATOM 786 HB3 SER C 58 55.392 3.673 7.683 1.00 0.00 H ATOM 787 HG SER C 58 57.206 1.919 6.288 1.00 0.00 H ATOM 788 H SER C 58 56.865 2.146 4.842 1.00 0.00 H ATOM 789 N ASN C 59 56.248 5.366 4.883 1.00 0.28 N ATOM 790 CA ASN C 59 56.343 6.843 4.770 1.00 0.32 C ATOM 791 C ASN C 59 55.362 7.347 3.708 1.00 0.30 C ATOM 792 O ASN C 59 55.059 8.521 3.639 1.00 0.38 O ATOM 793 CB ASN C 59 57.769 7.223 4.381 1.00 0.39 C ATOM 794 CG ASN C 59 58.036 6.782 2.946 1.00 0.38 C ATOM 795 OD1 ASN C 59 57.409 5.865 2.459 1.00 0.54 O ATOM 796 ND2 ASN C 59 58.948 7.399 2.246 1.00 0.42 N ATOM 797 HA ASN C 59 56.091 7.300 5.727 1.00 0.00 H ATOM 798 HB2 ASN C 59 57.892 8.303 4.459 1.00 0.00 H ATOM 799 HB3 ASN C 59 58.473 6.729 5.051 1.00 0.00 H ATOM 800 HD22 ASN C 59 59.484 8.185 2.667 1.00 0.00 H ATOM 801 HD21 ASN C 59 59.139 7.105 1.267 1.00 0.00 H ATOM 802 H ASN C 59 57.005 4.762 4.504 1.00 0.00 H ATOM 803 N TYR C 60 54.858 6.470 2.881 1.00 0.26 N ATOM 804 CA TYR C 60 53.896 6.911 1.832 1.00 0.27 C ATOM 805 C TYR C 60 52.471 6.550 2.259 1.00 0.27 C ATOM 806 O TYR C 60 51.516 6.847 1.567 1.00 0.41 O ATOM 807 CB TYR C 60 54.225 6.223 0.504 1.00 0.28 C ATOM 808 CG TYR C 60 55.006 7.176 -0.372 1.00 0.29 C ATOM 809 CD1 TYR C 60 56.201 7.731 0.097 1.00 1.18 C ATOM 810 CD2 TYR C 60 54.536 7.507 -1.651 1.00 1.23 C ATOM 811 CE1 TYR C 60 56.927 8.616 -0.709 1.00 1.19 C ATOM 812 CE2 TYR C 60 55.264 8.395 -2.457 1.00 1.27 C ATOM 813 CZ TYR C 60 56.459 8.948 -1.984 1.00 0.47 C ATOM 814 OH TYR C 60 57.177 9.821 -2.776 1.00 0.58 O ATOM 815 HA TYR C 60 53.974 7.991 1.705 1.00 0.00 H ATOM 816 HB3 TYR C 60 53.300 5.940 0.001 1.00 0.00 H ATOM 817 HB2 TYR C 60 54.821 5.331 0.694 1.00 0.00 H ATOM 818 HD2 TYR C 60 53.605 7.075 -2.019 1.00 0.00 H ATOM 819 HE2 TYR C 60 54.899 8.654 -3.451 1.00 0.00 H ATOM 820 HE1 TYR C 60 57.859 9.047 -0.342 1.00 0.00 H ATOM 821 HD1 TYR C 60 56.567 7.474 1.091 1.00 0.00 H ATOM 822 HH TYR C 60 57.988 10.114 -2.290 1.00 0.00 H ATOM 823 H TYR C 60 55.127 5.468 2.955 1.00 0.00 H ATOM 824 N VAL C 61 52.317 5.920 3.396 1.00 0.22 N ATOM 825 CA VAL C 61 50.951 5.552 3.867 1.00 0.23 C ATOM 826 C VAL C 61 50.717 6.139 5.256 1.00 0.26 C ATOM 827 O VAL C 61 51.631 6.602 5.910 1.00 0.41 O ATOM 828 CB VAL C 61 50.810 4.029 3.932 1.00 0.23 C ATOM 829 CG1 VAL C 61 51.947 3.438 4.766 1.00 0.41 C ATOM 830 CG2 VAL C 61 49.475 3.661 4.578 1.00 0.44 C ATOM 831 HA VAL C 61 50.215 5.951 3.168 1.00 0.00 H ATOM 832 HB VAL C 61 50.851 3.627 2.920 1.00 0.00 H ATOM 833 HG11 VAL C 61 52.903 3.693 4.307 1.00 0.00 H ATOM 834 HG12 VAL C 61 51.906 3.847 5.775 1.00 0.00 H ATOM 835 HG13 VAL C 61 51.840 2.354 4.808 1.00 0.00 H ATOM 836 HG21 VAL C 61 49.436 4.071 5.587 1.00 0.00 H ATOM 837 HG22 VAL C 61 48.659 4.074 3.985 1.00 0.00 H ATOM 838 HG23 VAL C 61 49.381 2.576 4.621 1.00 0.00 H ATOM 839 H VAL C 61 53.148 5.676 3.971 1.00 0.00 H ATOM 840 N ALA C 62 49.499 6.121 5.708 1.00 0.29 N ATOM 841 CA ALA C 62 49.196 6.676 7.057 1.00 0.32 C ATOM 842 C ALA C 62 47.966 5.969 7.638 1.00 0.38 C ATOM 843 O ALA C 62 47.049 5.631 6.915 1.00 0.49 O ATOM 844 CB ALA C 62 48.914 8.175 6.938 1.00 0.49 C ATOM 845 HA ALA C 62 50.050 6.517 7.716 1.00 0.00 H ATOM 846 HB1 ALA C 62 49.790 8.676 6.526 1.00 0.00 H ATOM 847 HB2 ALA C 62 48.060 8.332 6.279 1.00 0.00 H ATOM 848 HB3 ALA C 62 48.692 8.581 7.925 1.00 0.00 H ATOM 849 H ALA C 62 48.735 5.719 5.128 1.00 0.00 H ATOM 850 N PRO C 63 47.984 5.768 8.932 1.00 0.43 N ATOM 851 CA PRO C 63 46.882 5.104 9.648 1.00 0.56 C ATOM 852 C PRO C 63 45.722 6.080 9.862 1.00 0.66 C ATOM 853 O PRO C 63 45.807 6.994 10.658 1.00 0.84 O ATOM 854 CB PRO C 63 47.512 4.704 10.985 1.00 0.66 C ATOM 855 CG PRO C 63 48.728 5.639 11.191 1.00 0.63 C ATOM 856 CD PRO C 63 49.105 6.184 9.800 1.00 0.49 C ATOM 857 HA PRO C 63 46.468 4.253 9.106 1.00 0.00 H ATOM 858 HD3 PRO C 63 49.195 7.270 9.821 1.00 0.00 H ATOM 859 HD2 PRO C 63 50.043 5.749 9.455 1.00 0.00 H ATOM 860 HG3 PRO C 63 49.563 5.082 11.616 1.00 0.00 H ATOM 861 HG2 PRO C 63 48.463 6.460 11.858 1.00 0.00 H ATOM 862 HB2 PRO C 63 46.794 4.835 11.795 1.00 0.00 H ATOM 863 HB3 PRO C 63 47.837 3.664 10.953 1.00 0.00 H ATOM 864 N SER C 64 44.639 5.894 9.159 1.00 0.79 N ATOM 865 CA SER C 64 43.477 6.812 9.324 1.00 0.93 C ATOM 866 C SER C 64 42.644 6.367 10.528 1.00 1.55 C ATOM 867 O SER C 64 43.136 5.557 11.297 1.00 2.21 O ATOM 868 CB SER C 64 42.613 6.773 8.064 1.00 1.76 C ATOM 869 OG SER C 64 43.251 5.968 7.082 1.00 2.48 O ATOM 870 HA SER C 64 43.837 7.828 9.486 1.00 0.00 H ATOM 871 OXT SER C 64 41.530 6.844 10.662 1.00 2.27 O ATOM 872 HB2 SER C 64 42.485 7.785 7.679 1.00 0.00 H ATOM 873 HB3 SER C 64 41.637 6.350 8.304 1.00 0.00 H ATOM 874 HG SER C 64 42.693 5.942 6.265 1.00 0.00 H ATOM 875 H SER C 64 44.587 5.105 8.483 1.00 0.00 H TER 876 SER C 64 HETATM 877 C ACE A 1 66.805 -3.289 -3.689 1.00 0.18 C HETATM 878 O ACE A 1 67.180 -3.633 -2.586 1.00 -0.40 O HETATM 879 CH3 ACE A 1 67.383 -3.956 -4.942 1.00 0.03 C HETATM 880 H1 ACE A 1 66.924 -3.513 -5.838 1.00 0.05 H HETATM 881 H2 ACE A 1 67.169 -5.035 -4.915 1.00 0.05 H HETATM 882 H3 ACE A 1 68.471 -3.799 -4.972 1.00 0.05 H HETATM 883 N8 ACE A 1 65.906 -2.349 -3.888 1.00 -0.26 N HETATM 884 C7 ACE A 1 65.306 -1.659 -2.713 1.00 0.07 C HETATM 885 C4 ACE A 1 64.072 -2.404 -2.260 1.00 -0.02 C HETATM 886 C3 ACE A 1 64.111 -3.794 -2.095 1.00 -0.05 C HETATM 887 C2 ACE A 1 62.966 -4.480 -1.669 1.00 -0.05 C HETATM 888 C1 ACE A 1 61.785 -3.776 -1.409 1.00 0.04 C HETATM 889 C ACE A 1 60.639 -4.457 -0.974 1.00 0.20 C HETATM 890 O1 ACE A 1 59.952 -4.931 -1.856 1.00 -0.39 O HETATM 891 N8 ACE A 1 60.367 -4.546 0.304 1.00 -0.26 N HETATM 892 C7 ACE A 1 59.142 -5.264 0.751 1.00 0.06 C HETATM 893 C1 ACE A 1 59.525 -6.588 1.363 1.00 -0.03 C HETATM 894 C2 ACE A 1 59.851 -7.669 0.538 1.00 -0.06 C HETATM 895 C3 ACE A 1 60.203 -8.899 1.104 1.00 -0.06 C HETATM 896 C4 ACE A 1 60.228 -9.048 2.495 1.00 -0.01 C HETATM 897 C5 ACE A 1 59.901 -7.966 3.321 1.00 -0.06 C HETATM 898 C6 ACE A 1 59.550 -6.735 2.754 1.00 -0.06 C HETATM 899 H22 ACE A 1 59.298 -5.896 3.393 1.00 0.05 H HETATM 900 H21 ACE A 1 59.920 -8.081 4.399 1.00 0.05 H HETATM 901 C11 ACE A 1 60.610 -10.375 3.106 1.00 -0.00 C HETATM 902 N12 ACE A 1 59.393 -11.040 3.651 1.00 0.23 N HETATM 903 H31 ACE A 1 59.648 -11.926 4.059 1.00 0.20 H HETATM 904 H32 ACE A 1 58.731 -11.191 2.906 1.00 0.20 H HETATM 905 H33 ACE A 1 58.977 -10.453 4.357 1.00 0.20 H HETATM 906 H29 ACE A 1 61.333 -10.210 3.919 1.00 0.10 H HETATM 907 H30 ACE A 1 61.064 -11.016 2.336 1.00 0.10 H HETATM 908 H20 ACE A 1 60.456 -9.737 0.465 1.00 0.05 H HETATM 909 H19 ACE A 1 59.831 -7.554 -0.540 1.00 0.05 H HETATM 910 H23 ACE A 1 58.613 -4.655 1.499 1.00 0.07 H HETATM 911 H24 ACE A 1 58.484 -5.437 -0.113 1.00 0.07 H HETATM 912 C9 ACE A 1 61.283 -3.939 1.312 1.00 0.05 C HETATM 913 C10 ACE A 1 62.424 -4.915 1.611 1.00 0.06 C HETATM 914 C ACE A 1 63.140 -4.492 2.897 1.00 0.18 C HETATM 915 O1 ACE A 1 62.932 -5.087 3.935 1.00 -0.40 O HETATM 916 N1 ACE A 1 63.967 -3.475 2.800 1.00 -0.27 N HETATM 917 C2 ACE A 1 64.199 -2.765 1.504 1.00 0.04 C HETATM 918 C3 ACE A 1 63.980 -1.268 1.730 1.00 -0.01 C HETATM 919 C4 ACE A 1 64.895 -0.801 2.866 1.00 0.05 C HETATM 920 C ACE A 1 64.770 0.716 3.041 1.00 0.18 C HETATM 921 O1 ACE A 1 64.024 1.182 3.879 1.00 -0.40 O HETATM 922 N ACE A 1 65.513 1.440 2.241 1.00 -0.25 N HETATM 923 CA ACE A 1 65.522 2.913 2.282 1.00 0.13 C HETATM 924 C ACE A 1 64.264 3.480 1.616 1.00 0.20 C HETATM 925 O ACE A 1 64.190 3.603 0.410 1.00 -0.39 O HETATM 926 N ACE A 1 63.279 3.834 2.396 1.00 -0.26 N HETATM 927 CA ACE A 1 62.031 4.400 1.812 1.00 0.13 C HETATM 928 C ACE A 1 62.399 5.464 0.775 1.00 0.21 C HETATM 929 O ACE A 1 63.501 5.975 0.782 1.00 -0.39 O HETATM 930 N ACE A 1 61.464 5.767 -0.088 1.00 -0.25 N HETATM 931 CA ACE A 1 61.662 6.770 -1.146 1.00 0.13 C HETATM 932 C ACE A 1 61.528 8.182 -0.568 1.00 0.21 C HETATM 933 O ACE A 1 61.167 8.347 0.581 1.00 -0.39 O HETATM 934 N ACE A 1 61.821 9.157 -1.386 1.00 -0.25 N HETATM 935 CA ACE A 1 61.742 10.574 -0.990 1.00 0.13 C HETATM 936 C ACE A 1 60.281 11.021 -0.938 1.00 0.20 C HETATM 937 O ACE A 1 59.597 11.055 -1.941 1.00 -0.39 O HETATM 938 N ACE A 1 59.791 11.352 0.226 1.00 -0.26 N HETATM 939 CA ACE A 1 58.369 11.779 0.332 1.00 0.13 C HETATM 940 C ACE A 1 58.126 13.009 -0.546 1.00 0.21 C HETATM 941 O ACE A 1 59.031 13.773 -0.818 1.00 -0.39 O HETATM 942 N ACE A 1 56.891 13.158 -0.950 1.00 -0.25 N HETATM 943 CA ACE A 1 56.448 14.281 -1.793 1.00 0.13 C HETATM 944 C ACE A 1 56.272 15.546 -0.948 1.00 0.20 C HETATM 945 O ACE A 1 55.599 15.531 0.064 1.00 -0.39 O HETATM 946 N ACE A 1 56.854 16.652 -1.324 1.00 -0.30 N HETATM 947 H93 ACE A 1 56.746 17.484 -0.780 1.00 0.18 H HETATM 948 H94 ACE A 1 57.408 16.668 -2.156 1.00 0.18 H HETATM 949 CB ACE A 1 55.102 13.800 -2.345 1.00 -0.01 C HETATM 950 CG ACE A 1 54.597 12.713 -1.382 1.00 -0.03 C HETATM 951 CD ACE A 1 55.817 12.207 -0.601 1.00 0.04 C HETATM 952 H91 ACE A 1 55.620 12.221 0.481 1.00 0.05 H HETATM 953 H92 ACE A 1 56.084 11.186 -0.912 1.00 0.05 H HETATM 954 H89 ACE A 1 54.142 11.887 -1.949 1.00 0.03 H HETATM 955 H90 ACE A 1 53.854 13.136 -0.690 1.00 0.03 H HETATM 956 H87 ACE A 1 55.233 13.382 -3.354 1.00 0.03 H HETATM 957 H88 ACE A 1 54.387 14.635 -2.384 1.00 0.03 H HETATM 958 H86 ACE A 1 57.163 14.475 -2.606 1.00 0.08 H HETATM 959 CB ACE A 1 58.023 12.132 1.787 1.00 -0.01 C HETATM 960 CG ACE A 1 57.857 10.869 2.651 1.00 -0.04 C HETATM 961 CD1 ACE A 1 56.911 11.173 3.804 1.00 -0.06 C HETATM 962 H80 ACE A 1 56.789 10.273 4.425 1.00 0.02 H HETATM 963 H81 ACE A 1 55.933 11.479 3.405 1.00 0.02 H HETATM 964 H82 ACE A 1 57.328 11.987 4.416 1.00 0.02 H HETATM 965 CD2 ACE A 1 57.262 9.720 1.839 1.00 -0.06 C HETATM 966 H83 ACE A 1 57.929 9.481 0.998 1.00 0.02 H HETATM 967 H84 ACE A 1 56.276 10.017 1.452 1.00 0.02 H HETATM 968 H85 ACE A 1 57.152 8.835 2.482 1.00 0.02 H HETATM 969 H79 ACE A 1 58.839 10.568 3.044 1.00 0.03 H HETATM 970 H77 ACE A 1 57.082 12.701 1.802 1.00 0.03 H HETATM 971 H78 ACE A 1 58.831 12.748 2.207 1.00 0.03 H HETATM 972 H76 ACE A 1 57.721 10.957 -0.006 1.00 0.08 H HETATM 973 H75 ACE A 1 60.368 11.319 1.042 1.00 0.19 H HETATM 974 CB ACE A 1 62.506 11.300 -2.101 1.00 -0.01 C HETATM 975 CG ACE A 1 62.491 10.357 -3.327 1.00 -0.03 C HETATM 976 CD ACE A 1 62.252 8.938 -2.781 1.00 0.04 C HETATM 977 H73 ACE A 1 61.467 8.425 -3.356 1.00 0.05 H HETATM 978 H74 ACE A 1 63.178 8.345 -2.815 1.00 0.05 H HETATM 979 H71 ACE A 1 63.455 10.404 -3.855 1.00 0.03 H HETATM 980 H72 ACE A 1 61.681 10.641 -4.016 1.00 0.03 H HETATM 981 H69 ACE A 1 63.541 11.497 -1.785 1.00 0.03 H HETATM 982 H70 ACE A 1 62.010 12.251 -2.346 1.00 0.03 H HETATM 983 H68 ACE A 1 62.216 10.742 -0.012 1.00 0.08 H HETATM 984 CB ACE A 1 60.535 6.470 -2.140 1.00 -0.01 C HETATM 985 CG ACE A 1 59.442 5.716 -1.347 1.00 -0.03 C HETATM 986 CD ACE A 1 60.124 5.141 -0.091 1.00 0.04 C HETATM 987 H66 ACE A 1 59.564 5.413 0.816 1.00 0.05 H HETATM 988 H67 ACE A 1 60.205 4.046 -0.158 1.00 0.05 H HETATM 989 H64 ACE A 1 59.024 4.902 -1.958 1.00 0.03 H HETATM 990 H65 ACE A 1 58.637 6.408 -1.058 1.00 0.03 H HETATM 991 H62 ACE A 1 60.910 5.842 -2.962 1.00 0.03 H HETATM 992 H63 ACE A 1 60.130 7.407 -2.550 1.00 0.03 H HETATM 993 H61 ACE A 1 62.647 6.657 -1.622 1.00 0.08 H HETATM 994 CB ACE A 1 61.195 5.037 2.926 1.00 -0.01 C HETATM 995 CG ACE A 1 60.861 3.982 3.982 1.00 -0.04 C HETATM 996 CD1 ACE A 1 60.856 4.627 5.369 1.00 -0.06 C HETATM 997 H55 ACE A 1 60.616 3.866 6.126 1.00 0.02 H HETATM 998 H56 ACE A 1 60.100 5.426 5.399 1.00 0.02 H HETATM 999 H57 ACE A 1 61.848 5.053 5.579 1.00 0.02 H HETATM 1000 CD2 ACE A 1 59.481 3.391 3.691 1.00 -0.06 C HETATM 1001 H58 ACE A 1 59.484 2.927 2.694 1.00 0.02 H HETATM 1002 H59 ACE A 1 58.726 4.190 3.721 1.00 0.02 H HETATM 1003 H60 ACE A 1 59.241 2.631 4.449 1.00 0.02 H HETATM 1004 H54 ACE A 1 61.616 3.183 3.953 1.00 0.03 H HETATM 1005 H52 ACE A 1 60.263 5.438 2.501 1.00 0.03 H HETATM 1006 H53 ACE A 1 61.767 5.853 3.392 1.00 0.03 H HETATM 1007 H51 ACE A 1 61.452 3.599 1.329 1.00 0.08 H HETATM 1008 H50 ACE A 1 63.362 3.725 3.387 1.00 0.19 H HETATM 1009 CB ACE A 1 66.779 3.286 1.490 1.00 -0.01 C HETATM 1010 CG ACE A 1 67.097 2.075 0.581 1.00 -0.03 C HETATM 1011 CD ACE A 1 66.408 0.855 1.220 1.00 0.04 C HETATM 1012 H48 ACE A 1 65.831 0.295 0.469 1.00 0.05 H HETATM 1013 H49 ACE A 1 67.148 0.188 1.686 1.00 0.05 H HETATM 1014 H46 ACE A 1 68.184 1.914 0.529 1.00 0.03 H HETATM 1015 H47 ACE A 1 66.703 2.246 -0.432 1.00 0.03 H HETATM 1016 H44 ACE A 1 67.618 3.478 2.175 1.00 0.03 H HETATM 1017 H45 ACE A 1 66.592 4.182 0.879 1.00 0.03 H HETATM 1018 H43 ACE A 1 65.587 3.279 3.317 1.00 0.08 H HETATM 1019 C5 ACE A 1 64.466 -1.500 4.158 1.00 -0.01 C HETATM 1020 C6 ACE A 1 64.700 -3.004 4.006 1.00 0.04 C HETATM 1021 H41 ACE A 1 65.775 -3.202 3.888 1.00 0.05 H HETATM 1022 H42 ACE A 1 64.326 -3.530 4.897 1.00 0.05 H HETATM 1023 H39 ACE A 1 63.399 -1.309 4.345 1.00 0.03 H HETATM 1024 H40 ACE A 1 65.060 -1.117 5.001 1.00 0.03 H HETATM 1025 H38 ACE A 1 65.938 -1.060 2.632 1.00 0.05 H HETATM 1026 H36 ACE A 1 62.930 -1.085 2.002 1.00 0.03 H HETATM 1027 H37 ACE A 1 64.222 -0.716 0.810 1.00 0.03 H HETATM 1028 H34 ACE A 1 63.492 -3.134 0.746 1.00 0.05 H HETATM 1029 H35 ACE A 1 65.229 -2.943 1.162 1.00 0.05 H HETATM 1030 H27 ACE A 1 63.139 -4.909 0.775 1.00 0.05 H HETATM 1031 H28 ACE A 1 62.015 -5.928 1.736 1.00 0.05 H HETATM 1032 H25 ACE A 1 60.725 -3.731 2.237 1.00 0.05 H HETATM 1033 H26 ACE A 1 61.697 -3.001 0.914 1.00 0.05 H HETATM 1034 C6 ACE A 1 61.748 -2.386 -1.575 1.00 -0.05 C HETATM 1035 C5 ACE A 1 62.891 -1.700 -2.001 1.00 -0.05 C HETATM 1036 H6 ACE A 1 62.861 -0.624 -2.130 1.00 0.06 H HETATM 1037 H7 ACE A 1 60.833 -1.841 -1.373 1.00 0.07 H HETATM 1038 H4 ACE A 1 62.995 -5.556 -1.541 1.00 0.07 H HETATM 1039 H5 ACE A 1 65.026 -4.339 -2.297 1.00 0.06 H HETATM 1040 H8 ACE A 1 66.038 -1.631 -1.892 1.00 0.07 H HETATM 1041 H9 ACE A 1 65.030 -0.632 -2.994 1.00 0.07 H HETATM 1042 C9 ACE A 1 65.477 -1.959 -5.270 1.00 0.04 C HETATM 1043 C10 ACE A 1 66.066 -0.590 -5.647 1.00 -0.03 C HETATM 1044 C11 ACE A 1 64.935 0.434 -5.756 1.00 -0.06 C HETATM 1045 H13 ACE A 1 65.353 1.415 -6.026 1.00 0.02 H HETATM 1046 H14 ACE A 1 64.415 0.510 -4.790 1.00 0.02 H HETATM 1047 H15 ACE A 1 64.223 0.113 -6.531 1.00 0.02 H HETATM 1048 C12 ACE A 1 67.063 -0.124 -4.579 1.00 -0.06 C HETATM 1049 H16 ACE A 1 67.880 -0.856 -4.495 1.00 0.02 H HETATM 1050 H17 ACE A 1 66.549 -0.036 -3.611 1.00 0.02 H HETATM 1051 H18 ACE A 1 67.476 0.855 -4.865 1.00 0.02 H HETATM 1052 H12 ACE A 1 66.582 -0.672 -6.615 1.00 0.03 H HETATM 1053 H10 ACE A 1 64.379 -1.904 -5.307 1.00 0.05 H HETATM 1054 H11 ACE A 1 65.830 -2.715 -5.986 1.00 0.05 H CONECT 1 2 14 15 16 CONECT 14 1 CONECT 15 1 CONECT 16 1 CONECT 877 878 879 883 CONECT 878 877 CONECT 879 877 880 881 882 CONECT 880 879 CONECT 881 879 CONECT 882 879 CONECT 883 877 884 1042 CONECT 884 883 885 1040 1041 CONECT 885 884 886 1035 CONECT 886 885 887 1039 CONECT 887 886 888 1038 CONECT 888 887 889 1034 CONECT 889 888 890 891 CONECT 890 889 CONECT 891 889 892 912 CONECT 892 891 893 910 911 CONECT 893 892 894 898 CONECT 894 893 895 909 CONECT 895 894 896 908 CONECT 896 895 897 901 CONECT 897 896 898 900 CONECT 898 893 897 899 CONECT 899 898 CONECT 900 897 CONECT 901 896 902 906 907 CONECT 902 901 903 904 905 CONECT 903 902 CONECT 904 902 CONECT 905 902 CONECT 906 901 CONECT 907 901 CONECT 908 895 CONECT 909 894 CONECT 910 892 CONECT 911 892 CONECT 912 891 913 1032 1033 CONECT 913 912 914 1030 1031 CONECT 914 913 915 916 CONECT 915 914 CONECT 916 914 917 1020 CONECT 917 916 918 1028 1029 CONECT 918 917 919 1026 1027 CONECT 919 918 920 1019 1025 CONECT 920 919 921 922 CONECT 921 920 CONECT 922 920 923 1011 CONECT 923 922 924 1009 1018 CONECT 924 923 925 926 CONECT 925 924 CONECT 926 924 927 1008 CONECT 927 926 928 994 1007 CONECT 928 927 929 930 CONECT 929 928 CONECT 930 928 931 986 CONECT 931 930 932 984 993 CONECT 932 931 933 934 CONECT 933 932 CONECT 934 932 935 976 CONECT 935 934 936 974 983 CONECT 936 935 937 938 CONECT 937 936 CONECT 938 936 939 973 CONECT 939 938 940 959 972 CONECT 940 939 941 942 CONECT 941 940 CONECT 942 940 943 951 CONECT 943 942 944 949 958 CONECT 944 943 945 946 CONECT 945 944 CONECT 946 944 947 948 CONECT 947 946 CONECT 948 946 CONECT 949 943 950 956 957 CONECT 950 949 951 954 955 CONECT 951 942 950 952 953 CONECT 952 951 CONECT 953 951 CONECT 954 950 CONECT 955 950 CONECT 956 949 CONECT 957 949 CONECT 958 943 CONECT 959 939 960 970 971 CONECT 960 959 961 965 969 CONECT 961 960 962 963 964 CONECT 962 961 CONECT 963 961 CONECT 964 961 CONECT 965 960 966 967 968 CONECT 966 965 CONECT 967 965 CONECT 968 965 CONECT 969 960 CONECT 970 959 CONECT 971 959 CONECT 972 939 CONECT 973 938 CONECT 974 935 975 981 982 CONECT 975 974 976 979 980 CONECT 976 934 975 977 978 CONECT 977 976 CONECT 978 976 CONECT 979 975 CONECT 980 975 CONECT 981 974 CONECT 982 974 CONECT 983 935 CONECT 984 931 985 991 992 CONECT 985 984 986 989 990 CONECT 986 930 985 987 988 CONECT 987 986 CONECT 988 986 CONECT 989 985 CONECT 990 985 CONECT 991 984 CONECT 992 984 CONECT 993 931 CONECT 994 927 995 1005 1006 CONECT 995 994 996 1000 1004 CONECT 996 995 997 998 999 CONECT 997 996 CONECT 998 996 CONECT 999 996 CONECT 1000 995 1001 1002 1003 CONECT 1001 1000 CONECT 1002 1000 CONECT 1003 1000 CONECT 1004 995 CONECT 1005 994 CONECT 1006 994 CONECT 1007 927 CONECT 1008 926 CONECT 1009 923 1010 1016 1017 CONECT 1010 1009 1011 1014 1015 CONECT 1011 922 1010 1012 1013 CONECT 1012 1011 CONECT 1013 1011 CONECT 1014 1010 CONECT 1015 1010 CONECT 1016 1009 CONECT 1017 1009 CONECT 1018 923 CONECT 1019 919 1020 1023 1024 CONECT 1020 916 1019 1021 1022 CONECT 1021 1020 CONECT 1022 1020 CONECT 1023 1019 CONECT 1024 1019 CONECT 1025 919 CONECT 1026 918 CONECT 1027 918 CONECT 1028 917 CONECT 1029 917 CONECT 1030 913 CONECT 1031 913 CONECT 1032 912 CONECT 1033 912 CONECT 1034 888 1035 1037 CONECT 1035 885 1034 1036 CONECT 1036 1035 CONECT 1037 1034 CONECT 1038 887 CONECT 1039 886 CONECT 1040 884 CONECT 1041 884 CONECT 1042 883 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 MASTER 0 0 0 0 0 0 0 0 1053 1 182 5 END
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4utr
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4utx
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4uu8
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4uua
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4uub
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5hey
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5hfb
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5hfc
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5hff
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5hjc
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5hkh
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5isz
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5jhd
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5lgs
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5nme
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5nmf
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5npr
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9-mer
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5yc3
RCSB PDB
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5ygf
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5yy4
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9-mer
5zia
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9-mer
6bj2
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6bj3
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9-mer
6c4u
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PDBbind
9-mer
6evn
RCSB PDB
PDBbind
9-mer
6evo
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PDBbind
9-mer
6evp
RCSB PDB
PDBbind
9-mer
6fdp
RCSB PDB
PDBbind
9-mer
6fdt
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PDBbind
9-mer
6qts
RCSB PDB
PDBbind
9-mer
6qtq
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PDBbind
9-mer
6q38
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PDBbind
9-mer
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PDBbind
9-mer
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PDBbind
9-mer
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RCSB PDB
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9-mer
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RCSB PDB
PDBbind
9-mer
6mt4
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PDBbind
9-mer
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RCSB PDB
PDBbind
9-mer
6i68
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PDBbind
9-mer
6i5p
RCSB PDB
PDBbind
9-mer
6i41
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PDBbind
9-mer
6hlb
RCSB PDB
PDBbind
9-mer
6eqa
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PDBbind
9-mer
6d78
RCSB PDB
PDBbind
9-mer
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PDBbind
9-mer
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RCSB PDB
PDBbind
9-mer
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RCSB PDB
PDBbind
9-mer
5u1q
RCSB PDB
PDBbind
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PDBbind
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PDBbind
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RCSB PDB
PDBbind
9-mer
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PDBbind
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Entry Information
PDB ID
1nlo
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
c-src tyrosine kinase
Ligand Name
9-mer
EC.Number
E.C.2.7.1.112
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=3.4uM
Release Year
1997
Protein/NA Sequence
Check fasta file
Primary Reference
Chem.Biol. v3 pp. 661-70, 1996
Ligand Properties
Formula
C
6
3
H
9
4
N
1
1
O
1
0
Molecular Weight
1165.490
Exact Mass
1164.720
No. of atoms
178
No. of bonds
184
Polar Surface Area
271.1
LOGP Value
3.50 (
Computed with XLOGP3
)
4.39 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 10
No. of Rotatable Bonds: 33
No. of Nitrogen and Oxygen Atoms: 21
No. of Rings: 7
Canonical SMILES
[NH3+]Cc1ccc(cc1)CN(C(=O)c1ccc(cc1)CN(C(=O)C)CC(C)C)CCC(=O)N1CCC(CC1)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)N)CC(C)C)CC(C)C
InChI String
InChI=1S/C63H93N11O10/c1-40(2)34-49(61(82)71-27-8-12-51(71)56(65)77)66-58(79)53-14-10-29-73(53)63(84)54-15-11-30-74(54)62(83)50(35-41(3)4)67-57(78)52-13-9-28-72(52)60(81)48-24-31-68(32-25-48)55(76)26-33-69(38-45-18-16-44(36-64)17-19-45)59(80)47-22-20-46(21-23-47)39-70(43(7)75)37-42(5)6/h16-23,40-42,48-54H,8-15,24-39,64H2,1-7H3,(H2,65,77)(H,66,79)(H,67,78)/p+1/t49-,50-,51-,52-,53-,54-/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):
P00523
Entrez Gene ID
NCBI Entrez Gene ID:
396442
ASD
Information of known allosteric effects of PDB entries
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