Browse entries in the PDBbind-CN Database
HEADER 5IEP_COMPLEX COMPND 5IEP_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 90 GLN SER ALA LYS GLU ALA ILE GLU ALA ALA LEU ALA ASP SEQRES 2 A 90 PHE VAL LYS VAL TYR ASN SER LYS ASP ALA ALA GLY VAL SEQRES 3 A 90 ALA SER LYS TYR MET ASP ASP ALA ALA ILE PHE PRO LEU SEQRES 4 A 90 ASP MET ALA PRO VAL ASP GLY ARG GLN ASN ILE GLN LYS SEQRES 5 A 90 LEU TRP GLN GLY LEU MET ASP MET GLY VAL SER GLU PRO SEQRES 6 A 90 LYS PHE THR THR LEU ASN VAL GLN LYS SER GLY ASP PHE SEQRES 7 A 90 ALA PHE GLU SER GLY SER PHE SER LEU LYS GLY PRO SEQRES 1 A 31 LEU VAL ASP ILE ALA GLY ILE TYR VAL GLU VAL TRP ARG SEQRES 2 A 31 LYS GLY GLN ASP GLY GLY TRP LYS LEU TYR ARG THR ILE SEQRES 3 A 31 ALA ASN LEU ASP PRO HET VDY A 182 77 ATOM 1 N GLN A 2 22.902 16.833 18.989 1.00 67.68 N ATOM 2 CA GLN A 2 22.627 15.979 17.840 1.00 66.17 C ATOM 3 C GLN A 2 21.395 16.466 17.076 1.00 61.57 C ATOM 4 O GLN A 2 20.304 16.560 17.638 1.00 61.77 O ATOM 5 CB GLN A 2 22.428 14.528 18.289 1.00 67.11 C ATOM 6 CG GLN A 2 22.504 13.512 17.160 1.00 59.72 C ATOM 7 CD GLN A 2 22.124 12.113 17.607 1.00 62.50 C ATOM 8 OE1 GLN A 2 21.037 11.894 18.144 1.00 59.26 O ATOM 9 NE2 GLN A 2 23.021 11.156 17.390 1.00 62.21 N ATOM 10 HE22 GLN A 2 23.927 11.386 16.933 1.00 0.00 H ATOM 11 HE21 GLN A 2 22.817 10.177 17.677 1.00 0.00 H ATOM 12 HN3 GLN A 2 22.085 16.821 19.632 1.00 0.00 H ATOM 13 HN2 GLN A 2 23.074 17.806 18.663 1.00 0.00 H ATOM 14 HN1 GLN A 2 23.743 16.479 19.489 1.00 0.00 H ATOM 15 N SER A 3 21.583 16.783 15.797 1.00 55.66 N ATOM 16 CA SER A 3 20.484 17.202 14.930 1.00 50.48 C ATOM 17 C SER A 3 19.707 16.000 14.412 1.00 49.89 C ATOM 18 O SER A 3 20.084 14.852 14.653 1.00 47.48 O ATOM 19 CB SER A 3 21.010 18.018 13.748 1.00 54.30 C ATOM 20 OG SER A 3 21.855 17.231 12.928 1.00 50.95 O ATOM 21 HG SER A 3 22.624 16.910 13.462 1.00 0.00 H ATOM 22 H SER A 3 22.544 16.731 15.402 1.00 0.00 H ATOM 23 N ALA A 4 18.629 16.274 13.684 1.00 42.55 N ATOM 24 CA ALA A 4 17.784 15.220 13.133 1.00 43.58 C ATOM 25 C ALA A 4 18.546 14.406 12.098 1.00 43.34 C ATOM 26 O ALA A 4 18.471 13.177 12.089 1.00 38.44 O ATOM 27 CB ALA A 4 16.529 15.815 12.517 1.00 45.09 C ATOM 28 H ALA A 4 18.381 17.268 13.502 1.00 0.00 H ATOM 29 N LYS A 5 19.277 15.093 11.225 1.00 40.77 N ATOM 30 CA LYS A 5 20.058 14.418 10.198 1.00 38.14 C ATOM 31 C LYS A 5 21.102 13.508 10.831 1.00 42.78 C ATOM 32 O LYS A 5 21.286 12.369 10.403 1.00 36.65 O ATOM 33 CB LYS A 5 20.739 15.430 9.274 1.00 40.84 C ATOM 34 CG LYS A 5 21.601 14.780 8.203 1.00 39.62 C ATOM 35 CD LYS A 5 22.188 15.800 7.244 1.00 42.68 C ATOM 36 CE LYS A 5 22.803 15.104 6.040 1.00 46.28 C ATOM 37 NZ LYS A 5 23.730 15.978 5.278 1.00 42.85 N ATOM 38 HZ1 LYS A 5 23.213 16.812 4.933 1.00 0.00 H ATOM 39 HZ2 LYS A 5 24.507 16.283 5.899 1.00 0.00 H ATOM 40 HZ3 LYS A 5 24.117 15.450 4.470 1.00 0.00 H ATOM 41 H LYS A 5 19.291 16.132 11.277 1.00 0.00 H ATOM 42 N GLU A 6 21.784 14.016 11.852 1.00 37.41 N ATOM 43 CA GLU A 6 22.790 13.233 12.552 1.00 42.80 C ATOM 44 C GLU A 6 22.153 12.033 13.249 1.00 38.28 C ATOM 45 O GLU A 6 22.749 10.959 13.309 1.00 37.49 O ATOM 46 CB GLU A 6 23.539 14.109 13.558 1.00 46.67 C ATOM 47 CG GLU A 6 24.428 15.152 12.895 1.00 48.37 C ATOM 48 CD GLU A 6 25.078 16.103 13.884 1.00 56.99 C ATOM 49 OE1 GLU A 6 24.577 16.227 15.022 1.00 52.92 O ATOM 50 OE2 GLU A 6 26.093 16.732 13.518 1.00 50.08 O ATOM 51 H GLU A 6 21.595 14.992 12.156 1.00 0.00 H ATOM 52 N ALA A 7 20.939 12.213 13.762 1.00 39.17 N ATOM 53 CA ALA A 7 20.235 11.126 14.436 1.00 42.18 C ATOM 54 C ALA A 7 19.915 10.008 13.451 1.00 38.07 C ATOM 55 O ALA A 7 20.096 8.831 13.755 1.00 34.93 O ATOM 56 CB ALA A 7 18.962 11.637 15.090 1.00 43.76 C ATOM 57 H ALA A 7 20.483 13.144 13.682 1.00 0.00 H ATOM 58 N ILE A 8 19.436 10.384 12.272 1.00 36.91 N ATOM 59 CA ILE A 8 19.143 9.418 11.224 1.00 35.64 C ATOM 60 C ILE A 8 20.421 8.756 10.714 1.00 34.96 C ATOM 61 O ILE A 8 20.447 7.552 10.454 1.00 31.22 O ATOM 62 CB ILE A 8 18.405 10.091 10.053 1.00 30.92 C ATOM 63 CG1 ILE A 8 17.015 10.555 10.498 1.00 34.24 C ATOM 64 CG2 ILE A 8 18.298 9.153 8.858 1.00 31.29 C ATOM 65 CD1 ILE A 8 16.122 9.455 11.024 1.00 35.34 C ATOM 66 H ILE A 8 19.266 11.394 12.093 1.00 0.00 H ATOM 67 N GLU A 9 21.479 9.544 10.567 1.00 33.21 N ATOM 68 CA GLU A 9 22.758 9.017 10.104 1.00 31.63 C ATOM 69 C GLU A 9 23.327 7.999 11.091 1.00 34.87 C ATOM 70 O GLU A 9 23.954 7.014 10.692 1.00 31.99 O ATOM 71 CB GLU A 9 23.751 10.159 9.883 1.00 34.66 C ATOM 72 CG GLU A 9 23.502 10.933 8.596 1.00 32.68 C ATOM 73 CD GLU A 9 24.463 12.097 8.408 1.00 44.37 C ATOM 74 OE1 GLU A 9 24.735 12.458 7.244 1.00 42.07 O ATOM 75 OE2 GLU A 9 24.942 12.651 9.420 1.00 43.04 O ATOM 76 H GLU A 9 21.394 10.557 10.786 1.00 0.00 H ATOM 77 N ALA A 10 23.098 8.234 12.380 1.00 33.69 N ATOM 78 CA ALA A 10 23.552 7.311 13.413 1.00 34.95 C ATOM 79 C ALA A 10 22.724 6.034 13.367 1.00 33.09 C ATOM 80 O ALA A 10 23.243 4.937 13.575 1.00 34.71 O ATOM 81 CB ALA A 10 23.458 7.957 14.785 1.00 36.94 C ATOM 82 H ALA A 10 22.584 9.095 12.657 1.00 0.00 H ATOM 83 N ALA A 11 21.431 6.189 13.099 1.00 32.62 N ATOM 84 CA ALA A 11 20.528 5.054 12.988 1.00 32.95 C ATOM 85 C ALA A 11 20.944 4.161 11.828 1.00 33.44 C ATOM 86 O ALA A 11 20.903 2.936 11.933 1.00 32.29 O ATOM 87 CB ALA A 11 19.095 5.529 12.807 1.00 34.36 C ATOM 88 H ALA A 11 21.054 7.149 12.965 1.00 0.00 H ATOM 89 N LEU A 12 21.350 4.777 10.724 1.00 31.16 N ATOM 90 CA LEU A 12 21.751 4.020 9.547 1.00 31.44 C ATOM 91 C LEU A 12 23.144 3.435 9.731 1.00 30.88 C ATOM 92 O LEU A 12 23.447 2.375 9.192 1.00 30.73 O ATOM 93 CB LEU A 12 21.697 4.896 8.291 1.00 28.23 C ATOM 94 CG LEU A 12 20.287 5.145 7.737 1.00 32.22 C ATOM 95 CD1 LEU A 12 20.288 6.240 6.684 1.00 30.19 C ATOM 96 CD2 LEU A 12 19.694 3.869 7.154 1.00 28.68 C ATOM 97 H LEU A 12 21.382 5.816 10.700 1.00 0.00 H ATOM 98 N ALA A 13 23.992 4.117 10.496 1.00 33.55 N ATOM 99 CA ALA A 13 25.318 3.587 10.799 1.00 34.61 C ATOM 100 C ALA A 13 25.191 2.270 11.567 1.00 33.75 C ATOM 101 O ALA A 13 25.918 1.311 11.305 1.00 33.15 O ATOM 102 CB ALA A 13 26.130 4.593 11.592 1.00 36.50 C ATOM 103 H ALA A 13 23.707 5.039 10.883 1.00 0.00 H ATOM 104 N ASP A 14 24.256 2.217 12.499 1.00 34.08 N ATOM 105 CA ASP A 14 23.979 1.019 13.280 1.00 38.80 C ATOM 106 C ASP A 14 23.358 -0.053 12.405 1.00 34.69 C ATOM 107 O ASP A 14 23.692 -1.192 12.490 1.00 33.80 O ATOM 108 CB ASP A 14 23.073 1.281 14.444 1.00 41.33 C ATOM 109 CG ASP A 14 23.069 0.142 15.407 1.00 54.17 C ATOM 110 OD1 ASP A 14 22.006 -0.337 15.764 1.00 54.45 O ATOM 111 OD2 ASP A 14 24.155 -0.299 15.768 1.00 55.98 O ATOM 112 H ASP A 14 23.691 3.071 12.684 1.00 0.00 H ATOM 113 N PHE A 15 22.443 0.360 11.564 1.00 34.00 N ATOM 114 CA PHE A 15 21.842 -0.511 10.556 1.00 32.13 C ATOM 115 C PHE A 15 22.929 -1.260 9.787 1.00 30.46 C ATOM 116 O PHE A 15 22.874 -2.483 9.632 1.00 32.24 O ATOM 117 CB PHE A 15 20.983 0.331 9.606 1.00 32.36 C ATOM 118 CG PHE A 15 20.101 -0.462 8.679 1.00 27.78 C ATOM 119 CD1 PHE A 15 18.722 -0.391 8.798 1.00 31.97 C ATOM 120 CD2 PHE A 15 20.641 -1.238 7.668 1.00 29.01 C ATOM 121 CE1 PHE A 15 17.904 -1.092 7.941 1.00 29.48 C ATOM 122 CE2 PHE A 15 19.830 -1.946 6.811 1.00 30.83 C ATOM 123 CZ PHE A 15 18.457 -1.873 6.944 1.00 32.55 C ATOM 124 H PHE A 15 22.131 1.351 11.616 1.00 0.00 H ATOM 125 N VAL A 16 23.925 -0.514 9.318 1.00 28.82 N ATOM 126 CA VAL A 16 25.024 -1.087 8.548 1.00 30.93 C ATOM 127 C VAL A 16 25.821 -2.098 9.373 1.00 31.91 C ATOM 128 O VAL A 16 26.158 -3.179 8.886 1.00 28.21 O ATOM 129 CB VAL A 16 25.968 0.022 8.032 1.00 30.42 C ATOM 130 CG1 VAL A 16 27.303 -0.559 7.564 1.00 32.87 C ATOM 131 CG2 VAL A 16 25.304 0.798 6.905 1.00 32.24 C ATOM 132 H VAL A 16 23.920 0.509 9.506 1.00 0.00 H ATOM 133 N LYS A 17 26.120 -1.744 10.618 1.00 32.58 N ATOM 134 CA LYS A 17 26.887 -2.618 11.500 1.00 33.74 C ATOM 135 C LYS A 17 26.144 -3.922 11.774 1.00 33.19 C ATOM 136 O LYS A 17 26.744 -4.997 11.803 1.00 30.92 O ATOM 137 CB LYS A 17 27.199 -1.905 12.818 1.00 35.64 C ATOM 138 CG LYS A 17 28.148 -0.725 12.675 1.00 37.76 C ATOM 139 H LYS A 17 25.799 -0.821 10.973 1.00 0.00 H ATOM 140 N VAL A 18 24.836 -3.825 11.976 1.00 29.17 N ATOM 141 CA VAL A 18 24.026 -5.001 12.255 1.00 32.71 C ATOM 142 C VAL A 18 23.924 -5.881 11.009 1.00 32.93 C ATOM 143 O VAL A 18 24.017 -7.107 11.108 1.00 32.83 O ATOM 144 CB VAL A 18 22.622 -4.606 12.759 1.00 37.99 C ATOM 145 CG1 VAL A 18 21.719 -5.821 12.880 1.00 34.06 C ATOM 146 CG2 VAL A 18 22.732 -3.908 14.107 1.00 40.48 C ATOM 147 H VAL A 18 24.381 -2.891 11.934 1.00 0.00 H ATOM 148 N TYR A 19 23.747 -5.269 9.841 1.00 28.28 N ATOM 149 CA TYR A 19 23.758 -6.036 8.598 1.00 31.11 C ATOM 150 C TYR A 19 25.084 -6.778 8.430 1.00 32.11 C ATOM 151 O TYR A 19 25.104 -7.956 8.074 1.00 32.71 O ATOM 152 CB TYR A 19 23.527 -5.146 7.375 1.00 27.94 C ATOM 153 CG TYR A 19 23.534 -5.945 6.087 1.00 30.30 C ATOM 154 CD1 TYR A 19 22.363 -6.505 5.590 1.00 31.28 C ATOM 155 CD2 TYR A 19 24.717 -6.173 5.390 1.00 32.72 C ATOM 156 CE1 TYR A 19 22.365 -7.253 4.424 1.00 29.51 C ATOM 157 CE2 TYR A 19 24.730 -6.919 4.223 1.00 32.13 C ATOM 158 CZ TYR A 19 23.550 -7.457 3.744 1.00 31.40 C ATOM 159 OH TYR A 19 23.547 -8.206 2.585 1.00 33.30 O ATOM 160 HH TYR A 19 24.137 -8.993 2.700 1.00 0.00 H ATOM 161 H TYR A 19 23.600 -4.240 9.813 1.00 0.00 H ATOM 162 N ASN A 20 26.188 -6.081 8.671 1.00 30.89 N ATOM 163 CA ASN A 20 27.508 -6.670 8.480 1.00 34.64 C ATOM 164 C ASN A 20 27.800 -7.779 9.488 1.00 35.81 C ATOM 165 O ASN A 20 28.688 -8.601 9.270 1.00 39.31 O ATOM 166 CB ASN A 20 28.583 -5.588 8.560 1.00 35.43 C ATOM 167 CG ASN A 20 28.620 -4.715 7.320 1.00 33.69 C ATOM 168 OD1 ASN A 20 28.210 -5.134 6.237 1.00 34.80 O ATOM 169 ND2 ASN A 20 29.119 -3.496 7.472 1.00 36.83 N ATOM 170 HD22 ASN A 20 29.454 -3.184 8.406 1.00 0.00 H ATOM 171 HD21 ASN A 20 29.176 -2.852 6.657 1.00 0.00 H ATOM 172 H ASN A 20 26.110 -5.098 9.002 1.00 0.00 H ATOM 173 N SER A 21 27.044 -7.807 10.582 1.00 33.62 N ATOM 174 CA SER A 21 27.155 -8.882 11.563 1.00 36.84 C ATOM 175 C SER A 21 26.270 -10.059 11.166 1.00 35.59 C ATOM 176 O SER A 21 26.160 -11.040 11.904 1.00 33.99 O ATOM 177 CB SER A 21 26.771 -8.380 12.957 1.00 35.08 C ATOM 178 OG SER A 21 25.371 -8.191 13.066 1.00 42.13 O ATOM 179 HG SER A 21 25.076 -7.523 12.397 1.00 0.00 H ATOM 180 H SER A 21 26.356 -7.043 10.742 1.00 0.00 H ATOM 181 N LYS A 22 25.633 -9.944 10.001 1.00 33.25 N ATOM 182 CA LYS A 22 24.803 -11.006 9.439 1.00 30.97 C ATOM 183 C LYS A 22 23.597 -11.310 10.328 1.00 32.84 C ATOM 184 O LYS A 22 23.170 -12.460 10.443 1.00 33.52 O ATOM 185 CB LYS A 22 25.640 -12.270 9.220 1.00 37.26 C ATOM 186 CG LYS A 22 26.915 -12.024 8.427 1.00 39.28 C ATOM 187 H LYS A 22 25.732 -9.057 9.467 1.00 0.00 H ATOM 188 N ASP A 23 23.051 -10.263 10.941 1.00 30.77 N ATOM 189 CA ASP A 23 21.928 -10.384 11.866 1.00 29.61 C ATOM 190 C ASP A 23 20.662 -9.776 11.261 1.00 33.20 C ATOM 191 O ASP A 23 20.314 -8.626 11.539 1.00 32.23 O ATOM 192 CB ASP A 23 22.277 -9.706 13.195 1.00 29.13 C ATOM 193 CG ASP A 23 21.174 -9.830 14.232 1.00 32.43 C ATOM 194 OD1 ASP A 23 20.198 -10.571 13.995 1.00 31.63 O ATOM 195 OD2 ASP A 23 21.291 -9.184 15.296 1.00 36.84 O ATOM 196 H ASP A 23 23.441 -9.317 10.753 1.00 0.00 H ATOM 197 N ALA A 24 19.974 -10.562 10.437 1.00 32.94 N ATOM 198 CA ALA A 24 18.792 -10.092 9.715 1.00 32.06 C ATOM 199 C ALA A 24 17.659 -9.712 10.662 1.00 36.73 C ATOM 200 O ALA A 24 16.895 -8.785 10.388 1.00 32.65 O ATOM 201 CB ALA A 24 18.320 -11.152 8.735 1.00 32.08 C ATOM 202 H ALA A 24 20.287 -11.544 10.302 1.00 0.00 H ATOM 203 N ALA A 25 17.541 -10.434 11.771 1.00 35.78 N ATOM 204 CA ALA A 25 16.527 -10.115 12.768 1.00 36.16 C ATOM 205 C ALA A 25 16.828 -8.750 13.380 1.00 34.24 C ATOM 206 O ALA A 25 15.923 -7.946 13.621 1.00 31.69 O ATOM 207 CB ALA A 25 16.471 -11.188 13.840 1.00 37.41 C ATOM 208 H ALA A 25 18.181 -11.238 11.930 1.00 0.00 H ATOM 209 N GLY A 26 18.111 -8.488 13.611 1.00 30.54 N ATOM 210 CA GLY A 26 18.548 -7.219 14.162 1.00 31.56 C ATOM 211 C GLY A 26 18.264 -6.070 13.213 1.00 34.68 C ATOM 212 O GLY A 26 17.896 -4.978 13.644 1.00 34.43 O ATOM 213 H GLY A 26 18.822 -9.214 13.390 1.00 0.00 H ATOM 214 N VAL A 27 18.448 -6.317 11.920 1.00 31.56 N ATOM 215 CA VAL A 27 18.114 -5.337 10.894 1.00 27.91 C ATOM 216 C VAL A 27 16.611 -5.071 10.883 1.00 33.76 C ATOM 217 O VAL A 27 16.179 -3.923 10.790 1.00 32.58 O ATOM 218 CB VAL A 27 18.558 -5.807 9.493 1.00 29.94 C ATOM 219 CG1 VAL A 27 18.072 -4.837 8.422 1.00 31.28 C ATOM 220 CG2 VAL A 27 20.073 -5.953 9.432 1.00 33.91 C ATOM 221 H VAL A 27 18.841 -7.236 11.632 1.00 0.00 H ATOM 222 N ALA A 28 15.820 -6.138 10.970 1.00 31.70 N ATOM 223 CA ALA A 28 14.367 -6.022 10.912 1.00 30.22 C ATOM 224 C ALA A 28 13.807 -5.280 12.123 1.00 31.05 C ATOM 225 O ALA A 28 12.756 -4.649 12.035 1.00 32.08 O ATOM 226 CB ALA A 28 13.734 -7.400 10.799 1.00 30.34 C ATOM 227 H ALA A 28 16.249 -7.079 11.082 1.00 0.00 H ATOM 228 N SER A 29 14.511 -5.346 13.248 1.00 31.78 N ATOM 229 CA SER A 29 14.067 -4.668 14.461 1.00 33.86 C ATOM 230 C SER A 29 14.168 -3.151 14.319 1.00 35.14 C ATOM 231 O SER A 29 13.602 -2.407 15.117 1.00 36.35 O ATOM 232 CB SER A 29 14.890 -5.128 15.663 1.00 32.35 C ATOM 233 OG SER A 29 16.216 -4.641 15.582 1.00 36.47 O ATOM 234 HG SER A 29 16.641 -4.981 14.755 1.00 0.00 H ATOM 235 H SER A 29 15.396 -5.892 13.264 1.00 0.00 H ATOM 236 N LYS A 30 14.885 -2.710 13.306 1.00 32.66 N ATOM 237 CA LYS A 30 15.062 -1.302 13.048 1.00 33.70 C ATOM 238 C LYS A 30 13.869 -0.724 12.270 1.00 29.90 C ATOM 239 O LYS A 30 13.801 0.436 11.982 1.00 31.92 O ATOM 240 CB LYS A 30 16.394 -1.076 12.364 1.00 32.31 C ATOM 241 CG LYS A 30 17.516 -1.810 13.033 1.00 38.49 C ATOM 242 CD LYS A 30 18.658 -0.928 13.414 1.00 43.31 C ATOM 243 CE LYS A 30 19.551 -1.578 14.430 1.00 42.36 C ATOM 244 NZ LYS A 30 20.335 -0.637 15.244 1.00 50.40 N ATOM 245 HZ1 LYS A 30 20.946 -0.069 14.623 1.00 0.00 H ATOM 246 HZ2 LYS A 30 19.689 -0.010 15.765 1.00 0.00 H ATOM 247 HZ3 LYS A 30 20.922 -1.169 15.918 1.00 0.00 H ATOM 248 H LYS A 30 15.338 -3.399 12.672 1.00 0.00 H ATOM 249 N TYR A 31 12.935 -1.583 11.962 1.00 32.13 N ATOM 250 CA TYR A 31 11.696 -1.201 11.294 1.00 32.87 C ATOM 251 C TYR A 31 10.512 -1.301 12.251 1.00 34.97 C ATOM 252 O TYR A 31 10.534 -2.098 13.191 1.00 35.68 O ATOM 253 CB TYR A 31 11.421 -2.105 10.088 1.00 32.45 C ATOM 254 CG TYR A 31 12.378 -1.989 8.925 1.00 31.26 C ATOM 255 CD1 TYR A 31 13.592 -2.668 8.924 1.00 31.73 C ATOM 256 CD2 TYR A 31 12.053 -1.231 7.808 1.00 31.57 C ATOM 257 CE1 TYR A 31 14.459 -2.578 7.852 1.00 29.21 C ATOM 258 CE2 TYR A 31 12.915 -1.133 6.733 1.00 28.71 C ATOM 259 CZ TYR A 31 14.117 -1.809 6.760 1.00 26.65 C ATOM 260 OH TYR A 31 14.970 -1.717 5.688 1.00 29.27 O ATOM 261 HH TYR A 31 15.226 -0.770 5.551 1.00 0.00 H ATOM 262 H TYR A 31 13.081 -2.584 12.204 1.00 0.00 H ATOM 263 N MET A 32 9.474 -0.507 12.000 1.00 33.77 N ATOM 264 CA MET A 32 8.190 -0.700 12.667 1.00 36.11 C ATOM 265 C MET A 32 7.594 -2.002 12.147 1.00 34.46 C ATOM 266 O MET A 32 7.890 -2.416 11.024 1.00 33.28 O ATOM 267 CB MET A 32 7.240 0.472 12.401 1.00 34.26 C ATOM 268 CG MET A 32 7.782 1.831 12.806 1.00 35.72 C ATOM 269 SD MET A 32 8.060 2.025 14.579 1.00 49.65 S ATOM 270 CE MET A 32 6.390 2.292 15.169 1.00 52.46 C ATOM 271 H MET A 32 9.580 0.268 11.314 1.00 0.00 H ATOM 272 N ASP A 33 6.760 -2.657 12.948 1.00 39.08 N ATOM 273 CA ASP A 33 6.202 -3.942 12.543 1.00 35.76 C ATOM 274 C ASP A 33 5.355 -3.812 11.283 1.00 40.81 C ATOM 275 O ASP A 33 5.307 -4.731 10.465 1.00 35.76 O ATOM 276 CB ASP A 33 5.360 -4.548 13.663 1.00 39.65 C ATOM 277 CG ASP A 33 4.934 -5.970 13.361 1.00 42.31 C ATOM 278 OD1 ASP A 33 5.797 -6.770 12.945 1.00 39.47 O ATOM 279 OD2 ASP A 33 3.739 -6.289 13.534 1.00 47.16 O ATOM 280 H ASP A 33 6.503 -2.250 13.870 1.00 0.00 H ATOM 281 N ASP A 34 4.689 -2.669 11.136 1.00 35.56 N ATOM 282 CA ASP A 34 3.843 -2.407 9.977 1.00 39.89 C ATOM 283 C ASP A 34 4.565 -1.514 8.974 1.00 41.49 C ATOM 284 O ASP A 34 3.934 -0.761 8.230 1.00 36.26 O ATOM 285 CB ASP A 34 2.521 -1.761 10.413 1.00 40.74 C ATOM 286 CG ASP A 34 2.724 -0.441 11.130 1.00 45.34 C ATOM 287 OD1 ASP A 34 3.844 -0.200 11.626 1.00 46.77 O ATOM 288 OD2 ASP A 34 1.761 0.352 11.203 1.00 46.70 O ATOM 289 H ASP A 34 4.775 -1.939 11.872 1.00 0.00 H ATOM 290 N ALA A 35 5.892 -1.594 8.960 1.00 37.17 N ATOM 291 CA ALA A 35 6.679 -0.856 7.984 1.00 31.47 C ATOM 292 C ALA A 35 6.554 -1.521 6.619 1.00 32.25 C ATOM 293 O ALA A 35 6.134 -2.675 6.518 1.00 35.58 O ATOM 294 CB ALA A 35 8.141 -0.775 8.415 1.00 32.33 C ATOM 295 H ALA A 35 6.376 -2.194 9.658 1.00 0.00 H ATOM 296 N ALA A 36 6.905 -0.786 5.570 1.00 31.47 N ATOM 297 CA ALA A 36 6.848 -1.314 4.212 1.00 34.75 C ATOM 298 C ALA A 36 7.948 -0.723 3.341 1.00 36.84 C ATOM 299 O ALA A 36 8.302 0.449 3.477 1.00 31.89 O ATOM 300 CB ALA A 36 5.487 -1.042 3.595 1.00 41.04 C ATOM 301 H ALA A 36 7.229 0.191 5.721 1.00 0.00 H ATOM 302 N ILE A 37 8.479 -1.557 2.453 1.00 32.70 N ATOM 303 CA ILE A 37 9.474 -1.143 1.475 1.00 36.08 C ATOM 304 C ILE A 37 8.889 -1.311 0.079 1.00 41.15 C ATOM 305 O ILE A 37 8.348 -2.369 -0.248 1.00 41.89 O ATOM 306 CB ILE A 37 10.780 -1.964 1.597 1.00 30.65 C ATOM 307 CG1 ILE A 37 11.368 -1.822 3.005 1.00 32.54 C ATOM 308 CG2 ILE A 37 11.791 -1.516 0.557 1.00 34.23 C ATOM 309 CD1 ILE A 37 12.550 -2.740 3.282 1.00 33.73 C ATOM 310 H ILE A 37 8.170 -2.550 2.457 1.00 0.00 H ATOM 311 N PHE A 38 9.001 -0.268 -0.739 1.00 35.52 N ATOM 312 CA PHE A 38 8.495 -0.305 -2.108 1.00 41.76 C ATOM 313 C PHE A 38 9.625 -0.093 -3.104 1.00 40.47 C ATOM 314 O PHE A 38 9.948 1.047 -3.447 1.00 38.19 O ATOM 315 CB PHE A 38 7.410 0.756 -2.319 1.00 41.94 C ATOM 316 CG PHE A 38 6.397 0.813 -1.217 1.00 50.25 C ATOM 317 CD1 PHE A 38 5.352 -0.092 -1.164 1.00 58.99 C ATOM 318 CD2 PHE A 38 6.490 1.780 -0.233 1.00 54.25 C ATOM 319 CE1 PHE A 38 4.420 -0.035 -0.145 1.00 60.22 C ATOM 320 CE2 PHE A 38 5.565 1.842 0.783 1.00 54.57 C ATOM 321 CZ PHE A 38 4.528 0.936 0.830 1.00 58.40 C ATOM 322 H PHE A 38 9.462 0.598 -0.394 1.00 0.00 H ATOM 323 N PRO A 39 10.251 -1.189 -3.556 1.00 40.18 N ATOM 324 CA PRO A 39 11.216 -1.063 -4.649 1.00 41.69 C ATOM 325 C PRO A 39 10.496 -0.874 -5.980 1.00 46.09 C ATOM 326 O PRO A 39 9.740 -1.757 -6.389 1.00 46.99 O ATOM 327 CB PRO A 39 11.978 -2.389 -4.605 1.00 43.67 C ATOM 328 CG PRO A 39 11.011 -3.352 -4.017 1.00 42.94 C ATOM 329 CD PRO A 39 10.174 -2.571 -3.044 1.00 43.61 C ATOM 330 N LEU A 40 10.717 0.264 -6.632 1.00 45.73 N ATOM 331 CA LEU A 40 10.005 0.599 -7.862 1.00 50.40 C ATOM 332 C LEU A 40 10.203 -0.474 -8.933 1.00 58.72 C ATOM 333 O LEU A 40 11.299 -1.017 -9.086 1.00 55.18 O ATOM 334 CB LEU A 40 10.463 1.961 -8.388 1.00 46.81 C ATOM 335 CG LEU A 40 10.164 3.160 -7.484 1.00 44.32 C ATOM 336 H LEU A 40 11.417 0.934 -6.255 1.00 0.00 H ATOM 337 N ASP A 41 9.128 -0.772 -9.659 1.00 60.59 N ATOM 338 CA ASP A 41 9.127 -1.801 -10.700 1.00 58.38 C ATOM 339 C ASP A 41 9.529 -3.168 -10.145 1.00 57.47 C ATOM 340 O ASP A 41 10.069 -4.006 -10.866 1.00 63.49 O ATOM 341 CB ASP A 41 10.059 -1.405 -11.852 1.00 61.56 C ATOM 342 CG ASP A 41 9.590 -0.159 -12.582 1.00 62.37 C ATOM 343 OD1 ASP A 41 8.368 0.103 -12.597 1.00 63.46 O ATOM 344 OD2 ASP A 41 10.444 0.557 -13.146 1.00 62.23 O ATOM 345 H ASP A 41 8.247 -0.249 -9.478 1.00 0.00 H ATOM 346 N MET A 42 9.258 -3.381 -8.860 1.00 54.23 N ATOM 347 CA MET A 42 9.523 -4.659 -8.207 1.00 53.85 C ATOM 348 C MET A 42 8.438 -4.929 -7.177 1.00 53.56 C ATOM 349 O MET A 42 7.566 -4.091 -6.949 1.00 57.26 O ATOM 350 CB MET A 42 10.899 -4.666 -7.537 1.00 54.77 C ATOM 351 CG MET A 42 12.066 -4.462 -8.490 1.00 56.10 C ATOM 352 SD MET A 42 13.665 -4.474 -7.651 1.00 62.08 S ATOM 353 CE MET A 42 13.715 -6.152 -7.025 1.00 58.00 C ATOM 354 H MET A 42 8.842 -2.609 -8.301 1.00 0.00 H ATOM 355 N ALA A 43 8.500 -6.096 -6.546 1.00 56.57 N ATOM 356 CA ALA A 43 7.474 -6.507 -5.597 1.00 57.44 C ATOM 357 C ALA A 43 7.598 -5.747 -4.272 1.00 52.08 C ATOM 358 O ALA A 43 8.683 -5.688 -3.691 1.00 52.05 O ATOM 359 CB ALA A 43 7.559 -8.004 -5.357 1.00 62.34 C ATOM 360 H ALA A 43 9.301 -6.732 -6.734 1.00 0.00 H ATOM 361 N PRO A 44 6.491 -5.147 -3.795 1.00 54.46 N ATOM 362 CA PRO A 44 6.515 -4.523 -2.466 1.00 53.31 C ATOM 363 C PRO A 44 6.805 -5.519 -1.347 1.00 52.34 C ATOM 364 O PRO A 44 6.508 -6.705 -1.494 1.00 44.74 O ATOM 365 CB PRO A 44 5.101 -3.950 -2.319 1.00 56.47 C ATOM 366 CG PRO A 44 4.633 -3.734 -3.705 1.00 60.02 C ATOM 367 CD PRO A 44 5.241 -4.841 -4.517 1.00 59.43 C ATOM 368 N VAL A 45 7.367 -5.030 -0.244 1.00 41.76 N ATOM 369 CA VAL A 45 7.674 -5.863 0.915 1.00 44.27 C ATOM 370 C VAL A 45 7.020 -5.266 2.156 1.00 43.35 C ATOM 371 O VAL A 45 7.426 -4.204 2.628 1.00 38.37 O ATOM 372 CB VAL A 45 9.197 -5.994 1.130 1.00 44.95 C ATOM 373 CG1 VAL A 45 9.500 -6.883 2.331 1.00 39.88 C ATOM 374 CG2 VAL A 45 9.861 -6.547 -0.123 1.00 46.73 C ATOM 375 H VAL A 45 7.596 -4.016 -0.206 1.00 0.00 H ATOM 376 N ASP A 46 6.009 -5.958 2.679 1.00 40.41 N ATOM 377 CA ASP A 46 5.169 -5.429 3.755 1.00 39.72 C ATOM 378 C ASP A 46 5.325 -6.190 5.067 1.00 37.87 C ATOM 379 O ASP A 46 5.196 -7.414 5.108 1.00 37.89 O ATOM 380 CB ASP A 46 3.696 -5.459 3.335 1.00 48.74 C ATOM 381 CG ASP A 46 3.421 -4.617 2.106 1.00 60.03 C ATOM 382 OD1 ASP A 46 3.202 -3.397 2.258 1.00 67.70 O ATOM 383 OD2 ASP A 46 3.419 -5.177 0.990 1.00 63.04 O ATOM 384 H ASP A 46 5.809 -6.909 2.309 1.00 0.00 H ATOM 385 N GLY A 47 5.575 -5.447 6.141 1.00 34.26 N ATOM 386 CA GLY A 47 5.666 -6.017 7.473 1.00 37.83 C ATOM 387 C GLY A 47 7.079 -6.430 7.832 1.00 33.66 C ATOM 388 O GLY A 47 7.857 -6.835 6.967 1.00 33.28 O ATOM 389 H GLY A 47 5.710 -4.423 6.023 1.00 0.00 H ATOM 390 N ARG A 48 7.405 -6.330 9.116 1.00 34.49 N ATOM 391 CA ARG A 48 8.757 -6.603 9.585 1.00 34.62 C ATOM 392 C ARG A 48 9.195 -8.020 9.249 1.00 33.56 C ATOM 393 O ARG A 48 10.351 -8.248 8.898 1.00 32.51 O ATOM 394 CB ARG A 48 8.858 -6.380 11.093 1.00 35.11 C ATOM 395 CG ARG A 48 10.241 -6.673 11.655 1.00 36.14 C ATOM 396 CD ARG A 48 10.251 -6.580 13.159 1.00 35.01 C ATOM 397 NE ARG A 48 9.849 -5.255 13.622 1.00 36.71 N ATOM 398 CZ ARG A 48 9.254 -5.014 14.786 1.00 39.74 C ATOM 399 NH1 ARG A 48 8.976 -6.010 15.619 1.00 37.75 N ATOM 400 NH2 ARG A 48 8.930 -3.773 15.119 1.00 36.84 N ATOM 401 HE ARG A 48 10.041 -4.445 12.999 1.00 0.00 H ATOM 402 HH12 ARG A 48 8.510 -5.813 16.528 1.00 0.00 H ATOM 403 HH11 ARG A 48 9.224 -6.987 15.363 1.00 0.00 H ATOM 404 HH22 ARG A 48 8.464 -3.584 16.029 1.00 0.00 H ATOM 405 HH21 ARG A 48 9.141 -2.988 14.470 1.00 0.00 H ATOM 406 H ARG A 48 6.677 -6.050 9.804 1.00 0.00 H ATOM 407 N GLN A 49 8.272 -8.971 9.359 1.00 35.28 N ATOM 408 CA GLN A 49 8.593 -10.368 9.101 1.00 32.53 C ATOM 409 C GLN A 49 9.119 -10.546 7.682 1.00 30.30 C ATOM 410 O GLN A 49 10.146 -11.193 7.469 1.00 34.93 O ATOM 411 CB GLN A 49 7.364 -11.257 9.326 1.00 34.79 C ATOM 412 H GLN A 49 7.303 -8.712 9.634 1.00 0.00 H ATOM 413 N ASN A 50 8.423 -9.959 6.715 1.00 29.06 N ATOM 414 CA ASN A 50 8.831 -10.071 5.322 1.00 32.80 C ATOM 415 C ASN A 50 10.056 -9.222 5.033 1.00 34.18 C ATOM 416 O ASN A 50 10.848 -9.545 4.150 1.00 30.90 O ATOM 417 CB ASN A 50 7.690 -9.670 4.393 1.00 34.95 C ATOM 418 CG ASN A 50 6.607 -10.724 4.321 1.00 41.45 C ATOM 419 OD1 ASN A 50 6.889 -11.919 4.391 1.00 39.88 O ATOM 420 ND2 ASN A 50 5.361 -10.289 4.188 1.00 41.59 N ATOM 421 HD22 ASN A 50 5.170 -9.268 4.133 1.00 0.00 H ATOM 422 HD21 ASN A 50 4.575 -10.969 4.139 1.00 0.00 H ATOM 423 H ASN A 50 7.573 -9.411 6.957 1.00 0.00 H ATOM 424 N ILE A 51 10.204 -8.135 5.780 1.00 32.82 N ATOM 425 CA ILE A 51 11.372 -7.280 5.633 1.00 28.95 C ATOM 426 C ILE A 51 12.619 -8.028 6.120 1.00 29.71 C ATOM 427 O ILE A 51 13.686 -7.910 5.522 1.00 32.00 O ATOM 428 CB ILE A 51 11.188 -5.954 6.390 1.00 33.51 C ATOM 429 CG1 ILE A 51 10.181 -5.079 5.639 1.00 32.94 C ATOM 430 CG2 ILE A 51 12.517 -5.203 6.521 1.00 31.59 C ATOM 431 CD1 ILE A 51 9.692 -3.881 6.422 1.00 32.67 C ATOM 432 H ILE A 51 9.475 -7.891 6.480 1.00 0.00 H ATOM 433 N GLN A 52 12.483 -8.802 7.193 1.00 34.23 N ATOM 434 CA GLN A 52 13.585 -9.645 7.662 1.00 35.01 C ATOM 435 C GLN A 52 14.014 -10.637 6.580 1.00 33.72 C ATOM 436 O GLN A 52 15.209 -10.833 6.342 1.00 32.06 O ATOM 437 CB GLN A 52 13.193 -10.402 8.936 1.00 34.59 C ATOM 438 CG GLN A 52 14.255 -11.390 9.397 1.00 38.80 C ATOM 439 CD GLN A 52 14.035 -11.898 10.812 1.00 40.04 C ATOM 440 OE1 GLN A 52 13.227 -11.358 11.566 1.00 33.69 O ATOM 441 NE2 GLN A 52 14.769 -12.940 11.180 1.00 44.00 N ATOM 442 HE22 GLN A 52 15.440 -13.366 10.510 1.00 0.00 H ATOM 443 HE21 GLN A 52 14.673 -13.331 12.139 1.00 0.00 H ATOM 444 H GLN A 52 11.579 -8.809 7.707 1.00 0.00 H ATOM 445 N LYS A 53 13.035 -11.261 5.930 1.00 31.13 N ATOM 446 CA LYS A 53 13.306 -12.221 4.864 1.00 36.34 C ATOM 447 C LYS A 53 14.064 -11.575 3.712 1.00 34.86 C ATOM 448 O LYS A 53 14.953 -12.186 3.119 1.00 30.71 O ATOM 449 CB LYS A 53 12.000 -12.828 4.349 1.00 37.96 C ATOM 450 CG LYS A 53 12.173 -13.693 3.113 1.00 40.53 C ATOM 451 H LYS A 53 12.048 -11.059 6.189 1.00 0.00 H ATOM 452 N LEU A 54 13.704 -10.335 3.398 1.00 33.99 N ATOM 453 CA LEU A 54 14.361 -9.596 2.331 1.00 30.36 C ATOM 454 C LEU A 54 15.850 -9.439 2.612 1.00 30.63 C ATOM 455 O LEU A 54 16.687 -9.771 1.776 1.00 29.90 O ATOM 456 CB LEU A 54 13.712 -8.219 2.162 1.00 30.65 C ATOM 457 CG LEU A 54 14.417 -7.234 1.231 1.00 35.60 C ATOM 458 CD1 LEU A 54 14.349 -7.714 -0.207 1.00 38.05 C ATOM 459 CD2 LEU A 54 13.793 -5.853 1.381 1.00 36.91 C ATOM 460 H LEU A 54 12.933 -9.881 3.928 1.00 0.00 H ATOM 461 N TRP A 55 16.174 -8.932 3.796 1.00 32.28 N ATOM 462 CA TRP A 55 17.564 -8.690 4.157 1.00 28.87 C ATOM 463 C TRP A 55 18.318 -10.002 4.363 1.00 31.52 C ATOM 464 O TRP A 55 19.499 -10.096 4.037 1.00 29.27 O ATOM 465 CB TRP A 55 17.643 -7.817 5.409 1.00 30.96 C ATOM 466 CG TRP A 55 17.216 -6.402 5.147 1.00 25.84 C ATOM 467 CD1 TRP A 55 16.058 -5.798 5.557 1.00 30.20 C ATOM 468 CD2 TRP A 55 17.935 -5.416 4.394 1.00 28.64 C ATOM 469 NE1 TRP A 55 16.021 -4.495 5.111 1.00 28.80 N ATOM 470 CE2 TRP A 55 17.160 -4.240 4.396 1.00 28.47 C ATOM 471 CE3 TRP A 55 19.162 -5.421 3.723 1.00 31.68 C ATOM 472 CZ2 TRP A 55 17.576 -3.073 3.751 1.00 28.07 C ATOM 473 CZ3 TRP A 55 19.570 -4.261 3.084 1.00 30.30 C ATOM 474 CH2 TRP A 55 18.777 -3.105 3.102 1.00 28.90 C ATOM 475 HE1 TRP A 55 15.253 -3.816 5.289 1.00 0.00 H ATOM 476 H TRP A 55 15.422 -8.704 4.477 1.00 0.00 H ATOM 477 N GLN A 56 17.639 -11.017 4.892 1.00 30.18 N ATOM 478 CA GLN A 56 18.256 -12.334 5.026 1.00 31.85 C ATOM 479 C GLN A 56 18.600 -12.879 3.644 1.00 33.00 C ATOM 480 O GLN A 56 19.671 -13.448 3.440 1.00 35.99 O ATOM 481 CB GLN A 56 17.336 -13.308 5.769 1.00 33.06 C ATOM 482 CG GLN A 56 17.979 -14.671 6.054 1.00 31.79 C ATOM 483 CD GLN A 56 19.189 -14.575 6.965 1.00 35.99 C ATOM 484 OE1 GLN A 56 19.071 -14.219 8.138 1.00 37.03 O ATOM 485 NE2 GLN A 56 20.365 -14.893 6.427 1.00 33.42 N ATOM 486 HE22 GLN A 56 20.418 -15.189 5.431 1.00 0.00 H ATOM 487 HE21 GLN A 56 21.230 -14.846 7.002 1.00 0.00 H ATOM 488 H GLN A 56 16.661 -10.871 5.213 1.00 0.00 H ATOM 489 N GLY A 57 17.684 -12.697 2.699 1.00 32.11 N ATOM 490 CA GLY A 57 17.908 -13.104 1.323 1.00 33.19 C ATOM 491 C GLY A 57 19.131 -12.452 0.710 1.00 35.49 C ATOM 492 O GLY A 57 19.929 -13.116 0.051 1.00 41.30 O ATOM 493 H GLY A 57 16.780 -12.250 2.952 1.00 0.00 H ATOM 494 N LEU A 58 19.290 -11.150 0.927 1.00 33.10 N ATOM 495 CA LEU A 58 20.460 -10.443 0.422 1.00 32.61 C ATOM 496 C LEU A 58 21.740 -10.982 1.054 1.00 36.46 C ATOM 497 O LEU A 58 22.765 -11.114 0.383 1.00 34.14 O ATOM 498 CB LEU A 58 20.336 -8.940 0.684 1.00 36.47 C ATOM 499 CG LEU A 58 19.181 -8.241 -0.038 1.00 42.55 C ATOM 500 CD1 LEU A 58 19.080 -6.791 0.407 1.00 40.90 C ATOM 501 CD2 LEU A 58 19.346 -8.327 -1.550 1.00 46.58 C ATOM 502 H LEU A 58 18.569 -10.628 1.465 1.00 0.00 H ATOM 503 N MET A 59 21.685 -11.292 2.346 1.00 33.77 N ATOM 504 CA MET A 59 22.826 -11.905 3.017 1.00 34.88 C ATOM 505 C MET A 59 23.153 -13.254 2.377 1.00 33.97 C ATOM 506 O MET A 59 24.315 -13.556 2.109 1.00 37.46 O ATOM 507 CB MET A 59 22.548 -12.090 4.510 1.00 34.44 C ATOM 508 CG MET A 59 22.441 -10.797 5.285 1.00 31.30 C ATOM 509 SD MET A 59 21.950 -11.060 6.994 1.00 35.11 S ATOM 510 CE MET A 59 21.672 -9.366 7.499 1.00 33.70 C ATOM 511 H MET A 59 20.818 -11.095 2.885 1.00 0.00 H ATOM 512 N ASP A 60 22.121 -14.055 2.128 1.00 35.66 N ATOM 513 CA ASP A 60 22.301 -15.383 1.546 1.00 39.72 C ATOM 514 C ASP A 60 22.873 -15.316 0.131 1.00 44.32 C ATOM 515 O ASP A 60 23.526 -16.256 -0.320 1.00 40.32 O ATOM 516 CB ASP A 60 20.975 -16.145 1.526 1.00 36.84 C ATOM 517 CG ASP A 60 20.456 -16.458 2.918 1.00 36.60 C ATOM 518 OD1 ASP A 60 21.259 -16.442 3.876 1.00 41.13 O ATOM 519 OD2 ASP A 60 19.244 -16.728 3.051 1.00 38.32 O ATOM 520 H ASP A 60 21.160 -13.727 2.354 1.00 0.00 H ATOM 521 N MET A 61 22.627 -14.208 -0.565 1.00 39.39 N ATOM 522 CA MET A 61 23.123 -14.036 -1.930 1.00 40.28 C ATOM 523 C MET A 61 24.531 -13.460 -1.951 1.00 39.88 C ATOM 524 O MET A 61 25.105 -13.242 -3.018 1.00 45.18 O ATOM 525 CB MET A 61 22.191 -13.128 -2.730 1.00 43.14 C ATOM 526 CG MET A 61 20.832 -13.727 -3.009 1.00 48.25 C ATOM 527 SD MET A 61 19.786 -12.573 -3.918 1.00 68.27 S ATOM 528 CE MET A 61 18.161 -13.236 -3.570 1.00 61.12 C ATOM 529 H MET A 61 22.069 -13.447 -0.128 1.00 0.00 H ATOM 530 N GLY A 62 25.083 -13.205 -0.770 1.00 39.09 N ATOM 531 CA GLY A 62 26.450 -12.734 -0.662 1.00 37.12 C ATOM 532 C GLY A 62 26.578 -11.232 -0.820 1.00 37.05 C ATOM 533 O GLY A 62 27.682 -10.716 -0.984 1.00 36.90 O ATOM 534 H GLY A 62 24.523 -13.346 0.095 1.00 0.00 H ATOM 535 N VAL A 63 25.453 -10.526 -0.773 1.00 36.71 N ATOM 536 CA VAL A 63 25.476 -9.072 -0.878 1.00 36.04 C ATOM 537 C VAL A 63 26.167 -8.465 0.338 1.00 34.29 C ATOM 538 O VAL A 63 25.856 -8.821 1.473 1.00 40.33 O ATOM 539 CB VAL A 63 24.062 -8.494 -1.005 1.00 34.31 C ATOM 540 CG1 VAL A 63 24.113 -6.972 -1.092 1.00 36.52 C ATOM 541 CG2 VAL A 63 23.365 -9.076 -2.225 1.00 35.95 C ATOM 542 H VAL A 63 24.544 -11.018 -0.660 1.00 0.00 H ATOM 543 N SER A 64 27.094 -7.542 0.093 1.00 36.97 N ATOM 544 CA SER A 64 27.931 -6.988 1.153 1.00 35.51 C ATOM 545 C SER A 64 28.152 -5.482 1.013 1.00 34.88 C ATOM 546 O SER A 64 27.633 -4.850 0.095 1.00 36.49 O ATOM 547 CB SER A 64 29.283 -7.696 1.159 1.00 39.98 C ATOM 548 OG SER A 64 30.035 -7.329 0.014 1.00 35.91 O ATOM 549 HG SER A 64 29.538 -7.587 -0.802 1.00 0.00 H ATOM 550 H SER A 64 27.226 -7.206 -0.882 1.00 0.00 H ATOM 551 N GLU A 65 28.931 -4.931 1.943 1.00 36.44 N ATOM 552 CA GLU A 65 29.360 -3.530 1.928 1.00 38.57 C ATOM 553 C GLU A 65 28.233 -2.526 1.689 1.00 37.03 C ATOM 554 O GLU A 65 28.311 -1.701 0.777 1.00 34.51 O ATOM 555 CB GLU A 65 30.444 -3.324 0.868 1.00 41.44 C ATOM 556 CG GLU A 65 31.748 -4.030 1.178 1.00 51.15 C ATOM 557 CD GLU A 65 32.911 -3.457 0.393 1.00 69.07 C ATOM 558 OE1 GLU A 65 33.403 -2.371 0.769 1.00 69.60 O ATOM 559 OE2 GLU A 65 33.327 -4.085 -0.602 1.00 62.77 O ATOM 560 H GLU A 65 29.254 -5.532 2.728 1.00 0.00 H ATOM 561 N PRO A 66 27.188 -2.578 2.523 1.00 33.89 N ATOM 562 CA PRO A 66 26.122 -1.587 2.373 1.00 33.49 C ATOM 563 C PRO A 66 26.604 -0.190 2.728 1.00 34.41 C ATOM 564 O PRO A 66 27.365 -0.016 3.683 1.00 31.84 O ATOM 565 CB PRO A 66 25.055 -2.067 3.357 1.00 32.72 C ATOM 566 CG PRO A 66 25.833 -2.778 4.413 1.00 33.37 C ATOM 567 CD PRO A 66 26.983 -3.434 3.703 1.00 37.00 C ATOM 568 N LYS A 67 26.173 0.789 1.944 1.00 33.38 N ATOM 569 CA LYS A 67 26.431 2.186 2.241 1.00 31.62 C ATOM 570 C LYS A 67 25.152 2.954 1.977 1.00 31.26 C ATOM 571 O LYS A 67 24.561 2.832 0.907 1.00 30.18 O ATOM 572 CB LYS A 67 27.582 2.733 1.394 1.00 30.92 C ATOM 573 CG LYS A 67 28.072 4.102 1.825 1.00 38.06 C ATOM 574 H LYS A 67 25.633 0.548 1.089 1.00 0.00 H ATOM 575 N PHE A 68 24.713 3.720 2.967 1.00 30.88 N ATOM 576 CA PHE A 68 23.507 4.525 2.839 1.00 33.17 C ATOM 577 C PHE A 68 23.855 5.972 3.136 1.00 32.45 C ATOM 578 O PHE A 68 24.221 6.313 4.260 1.00 34.33 O ATOM 579 CB PHE A 68 22.413 4.022 3.782 1.00 32.50 C ATOM 580 CG PHE A 68 22.194 2.538 3.712 1.00 30.86 C ATOM 581 CD1 PHE A 68 21.839 1.931 2.517 1.00 33.68 C ATOM 582 CD2 PHE A 68 22.341 1.749 4.840 1.00 34.12 C ATOM 583 CE1 PHE A 68 21.645 0.561 2.450 1.00 35.18 C ATOM 584 CE2 PHE A 68 22.143 0.381 4.779 1.00 32.42 C ATOM 585 CZ PHE A 68 21.795 -0.213 3.583 1.00 31.74 C ATOM 586 H PHE A 68 25.246 3.746 3.860 1.00 0.00 H ATOM 587 N THR A 69 23.753 6.814 2.113 1.00 32.95 N ATOM 588 CA THR A 69 24.138 8.215 2.225 1.00 33.52 C ATOM 589 C THR A 69 22.909 9.085 2.417 1.00 30.99 C ATOM 590 O THR A 69 22.085 9.225 1.515 1.00 29.52 O ATOM 591 CB THR A 69 24.912 8.682 0.978 1.00 34.67 C ATOM 592 OG1 THR A 69 26.053 7.838 0.781 1.00 39.60 O ATOM 593 CG2 THR A 69 25.373 10.130 1.131 1.00 35.84 C ATOM 594 HG1 THR A 69 25.753 6.903 0.653 1.00 0.00 H ATOM 595 H THR A 69 23.387 6.463 1.205 1.00 0.00 H ATOM 596 N THR A 70 22.795 9.662 3.609 1.00 32.22 N ATOM 597 CA THR A 70 21.687 10.546 3.937 1.00 31.43 C ATOM 598 C THR A 70 21.964 11.934 3.371 1.00 36.54 C ATOM 599 O THR A 70 22.924 12.594 3.768 1.00 38.90 O ATOM 600 CB THR A 70 21.468 10.630 5.460 1.00 32.44 C ATOM 601 OG1 THR A 70 21.127 9.333 5.966 1.00 32.68 O ATOM 602 CG2 THR A 70 20.351 11.600 5.796 1.00 36.32 C ATOM 603 HG1 THR A 70 20.296 9.018 5.529 1.00 0.00 H ATOM 604 H THR A 70 23.521 9.476 4.330 1.00 0.00 H ATOM 605 N LEU A 71 21.123 12.365 2.439 1.00 35.80 N ATOM 606 CA LEU A 71 21.312 13.645 1.764 1.00 37.11 C ATOM 607 C LEU A 71 20.590 14.777 2.485 1.00 40.88 C ATOM 608 O LEU A 71 21.186 15.814 2.783 1.00 42.80 O ATOM 609 CB LEU A 71 20.823 13.552 0.318 1.00 36.16 C ATOM 610 CG LEU A 71 21.547 12.503 -0.534 1.00 34.04 C ATOM 611 CD1 LEU A 71 20.883 12.345 -1.891 1.00 31.93 C ATOM 612 CD2 LEU A 71 23.017 12.859 -0.700 1.00 36.21 C ATOM 613 H LEU A 71 20.307 11.774 2.183 1.00 0.00 H ATOM 614 N ASN A 72 19.305 14.570 2.757 1.00 37.48 N ATOM 615 CA ASN A 72 18.474 15.579 3.407 1.00 37.31 C ATOM 616 C ASN A 72 17.507 14.950 4.402 1.00 39.22 C ATOM 617 O ASN A 72 16.959 13.877 4.150 1.00 34.64 O ATOM 618 CB ASN A 72 17.691 16.380 2.363 1.00 38.10 C ATOM 619 H ASN A 72 18.877 13.658 2.498 1.00 0.00 H ATOM 620 N VAL A 73 17.308 15.630 5.527 1.00 34.25 N ATOM 621 CA VAL A 73 16.388 15.179 6.562 1.00 30.07 C ATOM 622 C VAL A 73 15.561 16.341 7.098 1.00 34.73 C ATOM 623 O VAL A 73 16.104 17.388 7.450 1.00 35.11 O ATOM 624 CB VAL A 73 17.144 14.512 7.729 1.00 35.12 C ATOM 625 CG1 VAL A 73 16.194 14.175 8.881 1.00 34.50 C ATOM 626 CG2 VAL A 73 17.860 13.264 7.243 1.00 36.24 C ATOM 627 H VAL A 73 17.829 16.518 5.674 1.00 0.00 H ATOM 628 N GLN A 74 14.248 16.145 7.143 1.00 34.68 N ATOM 629 CA GLN A 74 13.334 17.094 7.766 1.00 40.07 C ATOM 630 C GLN A 74 12.509 16.379 8.828 1.00 41.67 C ATOM 631 O GLN A 74 11.889 15.351 8.551 1.00 36.79 O ATOM 632 CB GLN A 74 12.418 17.735 6.721 1.00 36.77 C ATOM 633 CG GLN A 74 13.123 18.700 5.778 1.00 40.87 C ATOM 634 CD GLN A 74 13.410 20.043 6.424 1.00 42.06 C ATOM 635 H GLN A 74 13.857 15.281 6.717 1.00 0.00 H ATOM 636 N LYS A 75 12.516 16.919 10.044 1.00 39.76 N ATOM 637 CA LYS A 75 11.701 16.383 11.130 1.00 44.10 C ATOM 638 C LYS A 75 10.337 17.062 11.153 1.00 45.81 C ATOM 639 O LYS A 75 10.244 18.289 11.146 1.00 49.02 O ATOM 640 CB LYS A 75 12.406 16.564 12.478 1.00 42.92 C ATOM 641 CG LYS A 75 11.633 15.997 13.667 1.00 46.45 C ATOM 642 CD LYS A 75 12.439 16.093 14.955 1.00 44.50 C ATOM 643 CE LYS A 75 11.624 15.648 16.160 1.00 46.79 C ATOM 644 H LYS A 75 13.119 17.746 10.226 1.00 0.00 H ATOM 645 N SER A 76 9.283 16.250 11.167 1.00 44.10 N ATOM 646 CA SER A 76 7.910 16.744 11.207 1.00 44.70 C ATOM 647 C SER A 76 7.113 15.982 12.257 1.00 45.64 C ATOM 648 O SER A 76 6.722 14.834 12.042 1.00 41.32 O ATOM 649 CB SER A 76 7.246 16.605 9.837 1.00 42.36 C ATOM 650 OG SER A 76 5.886 17.000 9.887 1.00 45.13 O ATOM 651 HG SER A 76 5.401 16.429 10.534 1.00 0.00 H ATOM 652 H SER A 76 9.444 15.223 11.149 1.00 0.00 H ATOM 653 N GLY A 77 6.877 16.625 13.395 1.00 43.91 N ATOM 654 CA GLY A 77 6.210 15.975 14.506 1.00 51.03 C ATOM 655 C GLY A 77 7.046 14.818 15.023 1.00 45.60 C ATOM 656 O GLY A 77 8.200 15.004 15.408 1.00 48.24 O ATOM 657 H GLY A 77 7.177 17.616 13.491 1.00 0.00 H ATOM 658 N ASP A 78 6.465 13.621 15.024 1.00 46.96 N ATOM 659 CA ASP A 78 7.176 12.420 15.458 1.00 49.80 C ATOM 660 C ASP A 78 7.823 11.688 14.283 1.00 47.52 C ATOM 661 O ASP A 78 8.345 10.584 14.446 1.00 43.94 O ATOM 662 CB ASP A 78 6.223 11.475 16.197 1.00 56.95 C ATOM 663 CG ASP A 78 6.031 11.858 17.654 1.00 63.02 C ATOM 664 OD1 ASP A 78 7.025 12.238 18.311 1.00 60.22 O ATOM 665 OD2 ASP A 78 4.886 11.775 18.143 1.00 63.15 O ATOM 666 H ASP A 78 5.478 13.538 14.707 1.00 0.00 H ATOM 667 N PHE A 79 7.795 12.309 13.106 1.00 39.29 N ATOM 668 CA PHE A 79 8.348 11.698 11.902 1.00 37.79 C ATOM 669 C PHE A 79 9.592 12.425 11.406 1.00 39.74 C ATOM 670 O PHE A 79 9.764 13.624 11.637 1.00 37.26 O ATOM 671 CB PHE A 79 7.296 11.666 10.790 1.00 37.78 C ATOM 672 CG PHE A 79 6.070 10.875 11.139 1.00 41.48 C ATOM 673 CD1 PHE A 79 6.053 9.496 10.998 1.00 36.50 C ATOM 674 CD2 PHE A 79 4.930 11.510 11.604 1.00 39.47 C ATOM 675 CE1 PHE A 79 4.925 8.768 11.316 1.00 40.12 C ATOM 676 CE2 PHE A 79 3.799 10.784 11.926 1.00 42.87 C ATOM 677 CZ PHE A 79 3.795 9.414 11.780 1.00 47.31 C ATOM 678 H PHE A 79 7.368 13.255 13.043 1.00 0.00 H ATOM 679 N ALA A 80 10.458 11.675 10.731 1.00 37.88 N ATOM 680 CA ALA A 80 11.613 12.236 10.041 1.00 32.31 C ATOM 681 C ALA A 80 11.564 11.812 8.578 1.00 37.31 C ATOM 682 O ALA A 80 11.504 10.621 8.270 1.00 33.20 O ATOM 683 CB ALA A 80 12.905 11.786 10.694 1.00 36.40 C ATOM 684 H ALA A 80 10.305 10.647 10.694 1.00 0.00 H ATOM 685 N PHE A 81 11.555 12.799 7.686 1.00 29.55 N ATOM 686 CA PHE A 81 11.515 12.562 6.243 1.00 31.86 C ATOM 687 C PHE A 81 12.925 12.617 5.680 1.00 30.88 C ATOM 688 O PHE A 81 13.613 13.620 5.841 1.00 33.08 O ATOM 689 CB PHE A 81 10.624 13.598 5.547 1.00 32.96 C ATOM 690 CG PHE A 81 9.161 13.318 5.670 1.00 33.11 C ATOM 691 CD1 PHE A 81 8.523 13.421 6.895 1.00 37.45 C ATOM 692 CD2 PHE A 81 8.415 12.956 4.559 1.00 32.03 C ATOM 693 CE1 PHE A 81 7.169 13.157 7.008 1.00 40.08 C ATOM 694 CE2 PHE A 81 7.068 12.698 4.666 1.00 33.52 C ATOM 695 CZ PHE A 81 6.442 12.796 5.892 1.00 37.37 C ATOM 696 H PHE A 81 11.577 13.781 8.029 1.00 0.00 H ATOM 697 N GLU A 82 13.354 11.541 5.025 1.00 33.39 N ATOM 698 CA GLU A 82 14.732 11.429 4.552 1.00 30.95 C ATOM 699 C GLU A 82 14.828 11.172 3.052 1.00 33.39 C ATOM 700 O GLU A 82 14.077 10.368 2.493 1.00 30.45 O ATOM 701 CB GLU A 82 15.458 10.301 5.294 1.00 30.65 C ATOM 702 CG GLU A 82 16.929 10.153 4.909 1.00 30.44 C ATOM 703 CD GLU A 82 17.522 8.821 5.329 1.00 33.72 C ATOM 704 OE1 GLU A 82 16.783 7.996 5.905 1.00 27.92 O ATOM 705 OE2 GLU A 82 18.724 8.598 5.075 1.00 30.14 O ATOM 706 H GLU A 82 12.692 10.760 4.845 1.00 0.00 H ATOM 707 N SER A 83 15.781 11.856 2.423 1.00 32.35 N ATOM 708 CA SER A 83 16.216 11.555 1.064 1.00 31.86 C ATOM 709 C SER A 83 17.642 11.028 1.131 1.00 30.63 C ATOM 710 O SER A 83 18.442 11.501 1.936 1.00 32.73 O ATOM 711 CB SER A 83 16.142 12.796 0.171 1.00 39.32 C ATOM 712 OG SER A 83 14.801 13.101 -0.171 1.00 50.92 O ATOM 713 HG SER A 83 14.784 13.906 -0.747 1.00 0.00 H ATOM 714 H SER A 83 16.238 12.644 2.925 1.00 0.00 H ATOM 715 N GLY A 84 17.962 10.040 0.302 1.00 31.26 N ATOM 716 CA GLY A 84 19.299 9.476 0.315 1.00 30.49 C ATOM 717 C GLY A 84 19.621 8.606 -0.882 1.00 31.53 C ATOM 718 O GLY A 84 18.809 8.459 -1.794 1.00 28.80 O ATOM 719 H GLY A 84 17.251 9.669 -0.360 1.00 0.00 H ATOM 720 N SER A 85 20.820 8.031 -0.866 1.00 28.66 N ATOM 721 CA SER A 85 21.255 7.088 -1.891 1.00 29.08 C ATOM 722 C SER A 85 21.823 5.857 -1.218 1.00 27.84 C ATOM 723 O SER A 85 22.197 5.901 -0.047 1.00 31.24 O ATOM 724 CB SER A 85 22.303 7.712 -2.815 1.00 30.48 C ATOM 725 OG SER A 85 23.489 8.022 -2.101 1.00 31.12 O ATOM 726 HG SER A 85 23.863 7.193 -1.709 1.00 0.00 H ATOM 727 H SER A 85 21.474 8.263 -0.091 1.00 0.00 H ATOM 728 N PHE A 86 21.929 4.782 -1.970 1.00 31.31 N ATOM 729 CA PHE A 86 22.463 3.546 -1.458 1.00 32.20 C ATOM 730 C PHE A 86 23.364 2.836 -2.423 1.00 33.32 C ATOM 731 O PHE A 86 23.221 2.969 -3.597 1.00 30.94 O ATOM 732 CB PHE A 86 21.353 2.581 -1.035 1.00 27.96 C ATOM 733 CG PHE A 86 20.559 2.010 -2.166 1.00 32.59 C ATOM 734 CD1 PHE A 86 20.997 0.930 -2.844 1.00 30.03 C ATOM 735 CD2 PHE A 86 19.360 2.550 -2.530 1.00 30.96 C ATOM 736 CE1 PHE A 86 20.277 0.409 -3.878 1.00 31.74 C ATOM 737 CE2 PHE A 86 18.625 2.038 -3.548 1.00 32.84 C ATOM 738 CZ PHE A 86 19.080 0.957 -4.228 1.00 36.25 C ATOM 739 H PHE A 86 21.619 4.826 -2.962 1.00 0.00 H ATOM 740 N SER A 87 24.297 2.068 -1.878 1.00 33.07 N ATOM 741 CA SER A 87 25.180 1.265 -2.703 1.00 34.55 C ATOM 742 C SER A 87 25.573 0.000 -1.958 1.00 36.43 C ATOM 743 O SER A 87 25.971 0.050 -0.794 1.00 39.12 O ATOM 744 CB SER A 87 26.425 2.054 -3.102 1.00 39.22 C ATOM 745 OG SER A 87 27.472 1.853 -2.173 1.00 47.72 O ATOM 746 HG SER A 87 27.702 0.891 -2.140 1.00 0.00 H ATOM 747 H SER A 87 24.398 2.041 -0.843 1.00 0.00 H ATOM 748 N LEU A 88 25.440 -1.130 -2.643 1.00 35.93 N ATOM 749 CA LEU A 88 25.851 -2.423 -2.114 1.00 36.26 C ATOM 750 C LEU A 88 26.719 -3.119 -3.148 1.00 40.78 C ATOM 751 O LEU A 88 26.841 -2.653 -4.281 1.00 43.23 O ATOM 752 CB LEU A 88 24.643 -3.296 -1.777 1.00 37.32 C ATOM 753 CG LEU A 88 23.542 -2.685 -0.908 1.00 35.24 C ATOM 754 CD1 LEU A 88 22.262 -2.557 -1.705 1.00 39.23 C ATOM 755 CD2 LEU A 88 23.317 -3.526 0.342 1.00 37.17 C ATOM 756 H LEU A 88 25.025 -1.090 -3.596 1.00 0.00 H ATOM 757 N LYS A 89 27.312 -4.239 -2.748 1.00 40.62 N ATOM 758 CA LYS A 89 28.120 -5.053 -3.646 1.00 43.39 C ATOM 759 C LYS A 89 27.539 -6.462 -3.709 1.00 42.13 C ATOM 760 O LYS A 89 27.131 -7.010 -2.688 1.00 40.24 O ATOM 761 CB LYS A 89 29.579 -5.083 -3.177 1.00 45.15 C ATOM 762 CG LYS A 89 30.287 -3.733 -3.262 1.00 50.12 C ATOM 763 CD LYS A 89 30.792 -3.455 -4.669 1.00 56.64 C ATOM 764 H LYS A 89 27.195 -4.545 -1.761 1.00 0.00 H ATOM 765 N GLY A 90 27.474 -7.025 -4.914 1.00 47.11 N ATOM 766 CA GLY A 90 27.033 -8.398 -5.111 1.00 52.81 C ATOM 767 C GLY A 90 28.083 -9.190 -5.871 1.00 62.69 C ATOM 768 O GLY A 90 28.941 -8.600 -6.523 1.00 70.15 O ATOM 769 H GLY A 90 27.748 -6.463 -5.745 1.00 0.00 H ATOM 770 N PRO A 91 28.032 -10.532 -5.790 1.00 63.07 N ATOM 771 CA PRO A 91 29.014 -11.357 -6.508 1.00 67.66 C ATOM 772 C PRO A 91 29.004 -11.124 -8.019 1.00 68.06 C ATOM 773 O PRO A 91 30.075 -10.976 -8.610 1.00 57.32 O ATOM 774 CB PRO A 91 28.579 -12.789 -6.179 1.00 69.45 C ATOM 775 CG PRO A 91 27.834 -12.675 -4.899 1.00 58.42 C ATOM 776 CD PRO A 91 27.136 -11.352 -4.956 1.00 52.47 C TER 777 PRO A 91 ATOM 778 N LEU A 97 32.862 -8.625 -8.481 1.00 67.24 N ATOM 779 CA LEU A 97 32.010 -7.817 -7.616 1.00 62.99 C ATOM 780 C LEU A 97 31.134 -6.874 -8.436 1.00 66.44 C ATOM 781 O LEU A 97 31.632 -6.118 -9.270 1.00 72.18 O ATOM 782 CB LEU A 97 32.858 -7.017 -6.626 1.00 58.01 C ATOM 783 HN3 LEU A 97 33.477 -8.001 -9.041 1.00 0.00 H ATOM 784 HN2 LEU A 97 32.268 -9.192 -9.119 1.00 0.00 H ATOM 785 HN1 LEU A 97 33.447 -9.257 -7.897 1.00 0.00 H ATOM 786 N VAL A 98 29.828 -6.927 -8.186 1.00 66.44 N ATOM 787 CA VAL A 98 28.850 -6.121 -8.912 1.00 61.58 C ATOM 788 C VAL A 98 28.345 -4.980 -8.035 1.00 58.06 C ATOM 789 O VAL A 98 28.024 -5.186 -6.867 1.00 53.72 O ATOM 790 CB VAL A 98 27.639 -6.970 -9.370 1.00 62.70 C ATOM 791 CG1 VAL A 98 26.778 -6.193 -10.359 1.00 60.49 C ATOM 792 CG2 VAL A 98 28.105 -8.285 -9.981 1.00 68.96 C ATOM 793 H VAL A 98 29.489 -7.570 -7.442 1.00 0.00 H ATOM 794 N ASP A 99 28.269 -3.780 -8.600 1.00 55.76 N ATOM 795 CA ASP A 99 27.721 -2.637 -7.880 1.00 55.76 C ATOM 796 C ASP A 99 26.197 -2.661 -7.925 1.00 51.56 C ATOM 797 O ASP A 99 25.596 -2.856 -8.982 1.00 51.27 O ATOM 798 CB ASP A 99 28.252 -1.324 -8.462 1.00 58.02 C ATOM 799 CG ASP A 99 29.680 -1.034 -8.039 1.00 63.64 C ATOM 800 OD1 ASP A 99 30.006 -1.233 -6.849 1.00 67.30 O ATOM 801 OD2 ASP A 99 30.480 -0.608 -8.898 1.00 68.11 O ATOM 802 H ASP A 99 28.607 -3.654 -9.575 1.00 0.00 H ATOM 803 N ILE A 100 25.587 -2.486 -6.758 1.00 45.93 N ATOM 804 CA ILE A 100 24.138 -2.397 -6.633 1.00 42.78 C ATOM 805 C ILE A 100 23.797 -1.066 -5.972 1.00 43.21 C ATOM 806 O ILE A 100 23.993 -0.909 -4.770 1.00 43.44 O ATOM 807 CB ILE A 100 23.569 -3.560 -5.799 1.00 44.11 C ATOM 808 CG1 ILE A 100 23.965 -4.904 -6.417 1.00 49.22 C ATOM 809 CG2 ILE A 100 22.057 -3.451 -5.700 1.00 44.61 C ATOM 810 CD1 ILE A 100 23.716 -6.100 -5.512 1.00 50.19 C ATOM 811 H ILE A 100 26.167 -2.409 -5.898 1.00 0.00 H ATOM 812 N ALA A 101 23.295 -0.110 -6.750 1.00 40.84 N ATOM 813 CA ALA A 101 23.102 1.250 -6.245 1.00 33.87 C ATOM 814 C ALA A 101 21.796 1.879 -6.707 1.00 35.58 C ATOM 815 O ALA A 101 21.121 1.376 -7.608 1.00 32.91 O ATOM 816 CB ALA A 101 24.274 2.129 -6.659 1.00 33.22 C ATOM 817 H ALA A 101 23.036 -0.333 -7.732 1.00 0.00 H ATOM 818 N GLY A 102 21.447 2.991 -6.073 1.00 33.10 N ATOM 819 CA GLY A 102 20.218 3.686 -6.395 1.00 34.51 C ATOM 820 C GLY A 102 19.889 4.795 -5.417 1.00 28.32 C ATOM 821 O GLY A 102 20.744 5.248 -4.655 1.00 32.33 O ATOM 822 H GLY A 102 22.068 3.371 -5.330 1.00 0.00 H ATOM 823 N ILE A 103 18.628 5.215 -5.446 1.00 29.35 N ATOM 824 CA ILE A 103 18.136 6.343 -4.663 1.00 34.41 C ATOM 825 C ILE A 103 16.952 5.909 -3.809 1.00 31.36 C ATOM 826 O ILE A 103 16.264 4.947 -4.150 1.00 34.50 O ATOM 827 CB ILE A 103 17.696 7.504 -5.584 1.00 36.06 C ATOM 828 CG1 ILE A 103 18.817 7.873 -6.557 1.00 43.25 C ATOM 829 CG2 ILE A 103 17.272 8.716 -4.769 1.00 43.51 C ATOM 830 CD1 ILE A 103 20.044 8.434 -5.894 1.00 46.06 C ATOM 831 H ILE A 103 17.956 4.712 -6.060 1.00 0.00 H ATOM 832 N TYR A 104 16.709 6.610 -2.704 1.00 29.58 N ATOM 833 CA TYR A 104 15.513 6.356 -1.910 1.00 31.23 C ATOM 834 C TYR A 104 14.976 7.607 -1.224 1.00 30.56 C ATOM 835 O TYR A 104 15.700 8.582 -1.024 1.00 29.69 O ATOM 836 CB TYR A 104 15.795 5.285 -0.852 1.00 27.96 C ATOM 837 CG TYR A 104 16.797 5.700 0.205 1.00 28.17 C ATOM 838 CD1 TYR A 104 16.398 6.412 1.332 1.00 28.32 C ATOM 839 CD2 TYR A 104 18.140 5.374 0.083 1.00 25.86 C ATOM 840 CE1 TYR A 104 17.310 6.791 2.300 1.00 28.76 C ATOM 841 CE2 TYR A 104 19.056 5.749 1.045 1.00 27.98 C ATOM 842 CZ TYR A 104 18.639 6.453 2.152 1.00 26.45 C ATOM 843 OH TYR A 104 19.559 6.825 3.107 1.00 30.32 O ATOM 844 HH TYR A 104 19.100 7.320 3.831 1.00 0.00 H ATOM 845 H TYR A 104 17.379 7.346 -2.404 1.00 0.00 H ATOM 846 N VAL A 105 13.688 7.568 -0.893 1.00 31.01 N ATOM 847 CA VAL A 105 13.107 8.453 0.106 1.00 31.34 C ATOM 848 C VAL A 105 12.450 7.573 1.159 1.00 30.77 C ATOM 849 O VAL A 105 11.923 6.507 0.834 1.00 28.67 O ATOM 850 CB VAL A 105 12.072 9.429 -0.492 1.00 30.21 C ATOM 851 CG1 VAL A 105 12.761 10.425 -1.407 1.00 33.84 C ATOM 852 CG2 VAL A 105 10.972 8.669 -1.228 1.00 31.15 C ATOM 853 H VAL A 105 13.072 6.877 -1.367 1.00 0.00 H ATOM 854 N GLU A 106 12.493 7.992 2.419 1.00 30.40 N ATOM 855 CA GLU A 106 11.888 7.185 3.468 1.00 31.45 C ATOM 856 C GLU A 106 11.494 8.004 4.688 1.00 31.99 C ATOM 857 O GLU A 106 11.957 9.131 4.883 1.00 31.09 O ATOM 858 CB GLU A 106 12.835 6.044 3.871 1.00 31.52 C ATOM 859 CG GLU A 106 14.172 6.461 4.453 1.00 29.29 C ATOM 860 CD GLU A 106 15.123 5.279 4.614 1.00 33.37 C ATOM 861 OE1 GLU A 106 16.229 5.465 5.164 1.00 30.85 O ATOM 862 OE2 GLU A 106 14.766 4.161 4.189 1.00 26.85 O ATOM 863 H GLU A 106 12.957 8.893 2.655 1.00 0.00 H ATOM 864 N VAL A 107 10.609 7.418 5.489 1.00 28.78 N ATOM 865 CA VAL A 107 10.090 8.057 6.684 1.00 30.40 C ATOM 866 C VAL A 107 10.413 7.224 7.910 1.00 28.95 C ATOM 867 O VAL A 107 10.196 6.012 7.925 1.00 31.31 O ATOM 868 CB VAL A 107 8.564 8.261 6.595 1.00 32.12 C ATOM 869 CG1 VAL A 107 8.042 8.939 7.852 1.00 36.54 C ATOM 870 CG2 VAL A 107 8.213 9.079 5.359 1.00 35.84 C ATOM 871 H VAL A 107 10.275 6.463 5.249 1.00 0.00 H ATOM 872 N TRP A 108 10.940 7.888 8.933 1.00 30.62 N ATOM 873 CA TRP A 108 11.209 7.258 10.217 1.00 31.48 C ATOM 874 C TRP A 108 10.166 7.704 11.223 1.00 38.36 C ATOM 875 O TRP A 108 9.629 8.805 11.112 1.00 36.27 O ATOM 876 CB TRP A 108 12.596 7.627 10.730 1.00 34.79 C ATOM 877 CG TRP A 108 13.716 7.292 9.807 1.00 30.86 C ATOM 878 CD1 TRP A 108 14.029 7.911 8.632 1.00 34.19 C ATOM 879 CD2 TRP A 108 14.700 6.267 9.996 1.00 33.56 C ATOM 880 NE1 TRP A 108 15.145 7.330 8.075 1.00 31.62 N ATOM 881 CE2 TRP A 108 15.571 6.325 8.891 1.00 32.91 C ATOM 882 CE3 TRP A 108 14.916 5.314 10.993 1.00 30.70 C ATOM 883 CZ2 TRP A 108 16.652 5.450 8.759 1.00 30.53 C ATOM 884 CZ3 TRP A 108 15.989 4.455 10.856 1.00 32.72 C ATOM 885 CH2 TRP A 108 16.842 4.525 9.746 1.00 32.81 C ATOM 886 HE1 TRP A 108 15.590 7.612 7.178 1.00 0.00 H ATOM 887 H TRP A 108 11.169 8.895 8.812 1.00 0.00 H ATOM 888 N ARG A 109 9.889 6.850 12.203 1.00 33.37 N ATOM 889 CA ARG A 109 9.000 7.200 13.305 1.00 39.16 C ATOM 890 C ARG A 109 9.781 7.157 14.612 1.00 44.69 C ATOM 891 O ARG A 109 10.470 6.180 14.897 1.00 42.09 O ATOM 892 CB ARG A 109 7.802 6.250 13.364 1.00 38.97 C ATOM 893 H ARG A 109 10.319 5.903 12.183 1.00 0.00 H ATOM 894 N LYS A 110 9.685 8.225 15.398 1.00 44.60 N ATOM 895 CA LYS A 110 10.364 8.284 16.688 1.00 47.71 C ATOM 896 C LYS A 110 9.586 7.474 17.718 1.00 58.49 C ATOM 897 O LYS A 110 8.359 7.550 17.780 1.00 62.69 O ATOM 898 CB LYS A 110 10.518 9.732 17.157 1.00 52.76 C ATOM 899 CG LYS A 110 11.568 9.922 18.239 1.00 53.86 C ATOM 900 H LYS A 110 9.113 9.036 15.086 1.00 0.00 H ATOM 901 N GLY A 111 10.303 6.691 18.519 1.00 64.45 N ATOM 902 CA GLY A 111 9.682 5.882 19.551 1.00 69.31 C ATOM 903 C GLY A 111 9.590 6.632 20.865 1.00 79.06 C ATOM 904 O GLY A 111 10.171 7.708 21.017 1.00 72.51 O ATOM 905 H GLY A 111 11.336 6.658 18.403 1.00 0.00 H ATOM 906 N GLN A 112 8.852 6.068 21.816 1.00 91.72 N ATOM 907 CA GLN A 112 8.746 6.649 23.149 1.00 84.61 C ATOM 908 C GLN A 112 10.098 6.604 23.854 1.00 84.84 C ATOM 909 O GLN A 112 10.396 7.449 24.699 1.00 79.31 O ATOM 910 CB GLN A 112 7.691 5.912 23.977 1.00 76.19 C ATOM 911 H GLN A 112 8.337 5.190 21.604 1.00 0.00 H ATOM 912 N ASP A 113 10.914 5.615 23.498 1.00 82.75 N ATOM 913 CA ASP A 113 12.252 5.482 24.067 1.00 83.14 C ATOM 914 C ASP A 113 13.227 6.485 23.445 1.00 81.97 C ATOM 915 O ASP A 113 14.365 6.619 23.897 1.00 77.29 O ATOM 916 CB ASP A 113 12.771 4.048 23.890 1.00 80.89 C ATOM 917 CG ASP A 113 12.766 3.584 22.439 1.00 80.38 C ATOM 918 OD1 ASP A 113 12.610 2.365 22.211 1.00 78.26 O ATOM 919 OD2 ASP A 113 12.922 4.421 21.526 1.00 77.43 O ATOM 920 H ASP A 113 10.590 4.919 22.796 1.00 0.00 H ATOM 921 N GLY A 114 12.772 7.184 22.407 1.00 81.24 N ATOM 922 CA GLY A 114 13.572 8.202 21.747 1.00 75.16 C ATOM 923 C GLY A 114 14.325 7.687 20.534 1.00 75.36 C ATOM 924 O GLY A 114 15.108 8.419 19.928 1.00 74.52 O ATOM 925 H GLY A 114 11.811 6.995 22.057 1.00 0.00 H ATOM 926 N GLY A 115 14.086 6.428 20.176 1.00 73.43 N ATOM 927 CA GLY A 115 14.756 5.808 19.045 1.00 67.75 C ATOM 928 C GLY A 115 13.964 5.922 17.755 1.00 60.05 C ATOM 929 O GLY A 115 12.733 5.896 17.769 1.00 60.41 O ATOM 930 H GLY A 115 13.399 5.870 20.722 1.00 0.00 H ATOM 931 N TRP A 116 14.656 6.029 16.636 1.00 49.40 N ATOM 932 CA TRP A 116 14.012 6.140 15.359 1.00 41.85 C ATOM 933 C TRP A 116 13.906 4.817 14.654 1.00 37.21 C ATOM 934 O TRP A 116 14.836 4.084 14.622 1.00 36.46 O ATOM 935 CB TRP A 116 14.798 7.087 14.473 1.00 41.36 C ATOM 936 CG TRP A 116 14.824 8.490 14.901 1.00 43.71 C ATOM 937 CD1 TRP A 116 15.785 9.092 15.584 1.00 47.35 C ATOM 938 CD2 TRP A 116 13.851 9.476 14.629 1.00 41.07 C ATOM 939 NE1 TRP A 116 15.492 10.386 15.776 1.00 44.09 N ATOM 940 CE2 TRP A 116 14.296 10.650 15.194 1.00 43.69 C ATOM 941 CE3 TRP A 116 12.645 9.475 13.966 1.00 42.68 C ATOM 942 CZ2 TRP A 116 13.588 11.803 15.124 1.00 46.43 C ATOM 943 CZ3 TRP A 116 11.944 10.612 13.905 1.00 45.32 C ATOM 944 CH2 TRP A 116 12.409 11.762 14.483 1.00 41.33 C ATOM 945 HE1 TRP A 116 16.083 11.073 16.286 1.00 0.00 H ATOM 946 H TRP A 116 15.695 6.033 16.681 1.00 0.00 H ATOM 947 N LYS A 117 12.763 4.535 14.073 1.00 34.86 N ATOM 948 CA LYS A 117 12.579 3.323 13.340 1.00 33.54 C ATOM 949 C LYS A 117 11.987 3.580 11.980 1.00 33.69 C ATOM 950 O LYS A 117 11.242 4.474 11.810 1.00 31.57 O ATOM 951 CB LYS A 117 11.703 2.350 14.118 1.00 35.21 C ATOM 952 CG LYS A 117 12.397 1.717 15.306 1.00 43.42 C ATOM 953 CD LYS A 117 11.630 0.533 15.815 1.00 49.68 C ATOM 954 CE LYS A 117 12.094 0.120 17.179 1.00 59.35 C ATOM 955 NZ LYS A 117 13.554 -0.055 17.264 1.00 77.37 N ATOM 956 HZ1 LYS A 117 13.853 -0.791 16.592 1.00 0.00 H ATOM 957 HZ2 LYS A 117 14.024 0.843 17.029 1.00 0.00 H ATOM 958 HZ3 LYS A 117 13.812 -0.340 18.230 1.00 0.00 H ATOM 959 H LYS A 117 11.974 5.209 14.148 1.00 0.00 H ATOM 960 N LEU A 118 12.341 2.763 11.019 1.00 29.31 N ATOM 961 CA LEU A 118 11.856 2.909 9.687 1.00 30.64 C ATOM 962 C LEU A 118 10.387 2.543 9.572 1.00 35.00 C ATOM 963 O LEU A 118 9.964 1.569 10.121 1.00 31.79 O ATOM 964 CB LEU A 118 12.698 2.099 8.709 1.00 29.52 C ATOM 965 CG LEU A 118 13.961 2.770 8.209 1.00 30.86 C ATOM 966 CD1 LEU A 118 14.890 1.799 7.558 1.00 32.07 C ATOM 967 CD2 LEU A 118 13.668 3.921 7.286 1.00 33.10 C ATOM 968 H LEU A 118 12.996 1.984 11.235 1.00 0.00 H ATOM 969 N TYR A 119 9.640 3.361 8.843 1.00 32.81 N ATOM 970 CA TYR A 119 8.211 3.153 8.670 1.00 30.38 C ATOM 971 C TYR A 119 7.865 2.929 7.201 1.00 30.95 C ATOM 972 O TYR A 119 7.136 2.002 6.863 1.00 31.35 O ATOM 973 CB TYR A 119 7.438 4.347 9.230 1.00 32.51 C ATOM 974 CG TYR A 119 5.938 4.198 9.159 1.00 38.78 C ATOM 975 CD1 TYR A 119 5.306 3.087 9.701 1.00 39.58 C ATOM 976 CD2 TYR A 119 5.152 5.175 8.564 1.00 40.59 C ATOM 977 CE1 TYR A 119 3.937 2.947 9.643 1.00 43.38 C ATOM 978 CE2 TYR A 119 3.779 5.044 8.501 1.00 42.54 C ATOM 979 CZ TYR A 119 3.176 3.929 9.043 1.00 49.72 C ATOM 980 OH TYR A 119 1.809 3.794 8.983 1.00 51.32 O ATOM 981 HH TYR A 119 1.543 2.944 9.415 1.00 0.00 H ATOM 982 H TYR A 119 10.090 4.177 8.381 1.00 0.00 H ATOM 983 N ARG A 120 8.394 3.775 6.326 1.00 29.68 N ATOM 984 CA ARG A 120 8.129 3.654 4.897 1.00 32.61 C ATOM 985 C ARG A 120 9.377 3.962 4.090 1.00 30.84 C ATOM 986 O ARG A 120 10.047 4.953 4.349 1.00 33.10 O ATOM 987 CB ARG A 120 6.995 4.597 4.482 1.00 33.27 C ATOM 988 CG ARG A 120 5.609 4.152 4.918 1.00 38.50 C ATOM 989 CD ARG A 120 5.162 2.946 4.119 1.00 41.39 C ATOM 990 NE ARG A 120 3.782 2.547 4.395 1.00 50.45 N ATOM 991 CZ ARG A 120 3.391 1.880 5.477 1.00 48.57 C ATOM 992 NH1 ARG A 120 4.268 1.543 6.413 1.00 41.87 N ATOM 993 NH2 ARG A 120 2.113 1.556 5.631 1.00 51.42 N ATOM 994 HE ARG A 120 3.056 2.803 3.696 1.00 0.00 H ATOM 995 HH12 ARG A 120 3.954 1.021 7.256 1.00 0.00 H ATOM 996 HH11 ARG A 120 5.270 1.800 6.304 1.00 0.00 H ATOM 997 HH22 ARG A 120 1.807 1.034 6.477 1.00 0.00 H ATOM 998 HH21 ARG A 120 1.418 1.824 4.906 1.00 0.00 H ATOM 999 H ARG A 120 9.010 4.540 6.666 1.00 0.00 H ATOM 1000 N THR A 121 9.671 3.111 3.110 1.00 29.74 N ATOM 1001 CA THR A 121 10.788 3.328 2.197 1.00 29.47 C ATOM 1002 C THR A 121 10.325 3.144 0.757 1.00 28.31 C ATOM 1003 O THR A 121 9.617 2.190 0.442 1.00 33.07 O ATOM 1004 CB THR A 121 11.970 2.357 2.480 1.00 32.26 C ATOM 1005 OG1 THR A 121 12.426 2.523 3.828 1.00 33.53 O ATOM 1006 CG2 THR A 121 13.130 2.621 1.527 1.00 35.23 C ATOM 1007 HG1 THR A 121 11.684 2.326 4.453 1.00 0.00 H ATOM 1008 H THR A 121 9.084 2.261 2.991 1.00 0.00 H ATOM 1009 N ILE A 122 10.718 4.074 -0.105 1.00 29.72 N ATOM 1010 CA ILE A 122 10.561 3.921 -1.547 1.00 32.13 C ATOM 1011 C ILE A 122 11.936 4.034 -2.189 1.00 33.91 C ATOM 1012 O ILE A 122 12.639 5.024 -1.988 1.00 33.81 O ATOM 1013 CB ILE A 122 9.611 4.982 -2.148 1.00 35.33 C ATOM 1014 CG1 ILE A 122 8.248 4.942 -1.449 1.00 35.94 C ATOM 1015 CG2 ILE A 122 9.436 4.758 -3.651 1.00 35.40 C ATOM 1016 CD1 ILE A 122 7.348 6.134 -1.778 1.00 35.90 C ATOM 1017 H ILE A 122 11.154 4.944 0.262 1.00 0.00 H ATOM 1018 N ALA A 123 12.321 3.018 -2.954 1.00 34.39 N ATOM 1019 CA ALA A 123 13.656 2.962 -3.540 1.00 34.09 C ATOM 1020 C ALA A 123 13.604 2.563 -5.006 1.00 34.64 C ATOM 1021 O ALA A 123 12.666 1.897 -5.447 1.00 39.03 O ATOM 1022 CB ALA A 123 14.531 1.981 -2.763 1.00 34.69 C ATOM 1023 H ALA A 123 11.653 2.243 -3.140 1.00 0.00 H ATOM 1024 N ASN A 124 14.618 2.981 -5.754 1.00 33.84 N ATOM 1025 CA ASN A 124 14.763 2.571 -7.143 1.00 39.20 C ATOM 1026 C ASN A 124 16.193 2.169 -7.468 1.00 36.48 C ATOM 1027 O ASN A 124 17.139 2.892 -7.161 1.00 36.76 O ATOM 1028 CB ASN A 124 14.326 3.689 -8.083 1.00 38.90 C ATOM 1029 CG ASN A 124 14.293 3.243 -9.530 1.00 38.94 C ATOM 1030 OD1 ASN A 124 13.566 2.317 -9.886 1.00 44.26 O ATOM 1031 ND2 ASN A 124 15.080 3.898 -10.373 1.00 42.02 N ATOM 1032 HD22 ASN A 124 15.679 4.675 -10.028 1.00 0.00 H ATOM 1033 HD21 ASN A 124 15.098 3.634 -11.379 1.00 0.00 H ATOM 1034 H ASN A 124 15.327 3.618 -5.337 1.00 0.00 H ATOM 1035 N LEU A 125 16.349 1.053 -8.125 1.00 38.74 N ATOM 1036 CA LEU A 125 17.652 0.620 -8.498 1.00 37.74 C ATOM 1037 C LEU A 125 18.068 1.177 -9.830 1.00 40.75 C ATOM 1038 O LEU A 125 17.333 1.101 -10.754 1.00 46.17 O ATOM 1039 CB LEU A 125 17.668 -0.897 -8.599 1.00 40.53 C ATOM 1040 CG LEU A 125 17.988 -1.761 -7.409 1.00 43.18 C ATOM 1041 CD1 LEU A 125 17.362 -1.217 -6.166 1.00 47.38 C ATOM 1042 CD2 LEU A 125 17.476 -3.142 -7.661 1.00 46.91 C ATOM 1043 H LEU A 125 15.519 0.479 -8.377 1.00 0.00 H ATOM 1044 N ASP A 126 19.262 1.724 -9.904 1.00 40.12 N ATOM 1045 CA ASP A 126 19.880 2.122 -11.159 1.00 51.14 C ATOM 1046 C ASP A 126 19.993 0.881 -12.045 1.00 60.86 C ATOM 1047 O ASP A 126 19.962 -0.242 -11.540 1.00 54.25 O ATOM 1048 CB ASP A 126 21.249 2.756 -10.899 1.00 50.79 C ATOM 1049 CG ASP A 126 21.153 4.025 -10.071 1.00 46.24 C ATOM 1050 OD1 ASP A 126 20.039 4.578 -9.954 1.00 51.55 O ATOM 1051 OD2 ASP A 126 22.190 4.470 -9.537 1.00 43.93 O ATOM 1052 H ASP A 126 19.790 1.880 -9.022 1.00 0.00 H ATOM 1053 N PRO A 127 20.115 1.071 -13.369 1.00 67.99 N ATOM 1054 CA PRO A 127 20.163 -0.099 -14.255 1.00 62.11 C ATOM 1055 C PRO A 127 21.356 -1.011 -13.983 1.00 63.49 C ATOM 1056 O PRO A 127 22.488 -0.527 -13.971 1.00 65.51 O ATOM 1057 CB PRO A 127 20.269 0.522 -15.650 1.00 59.81 C ATOM 1058 CG PRO A 127 20.860 1.875 -15.415 1.00 67.95 C ATOM 1059 CD PRO A 127 20.271 2.330 -14.119 1.00 62.68 C TER 1060 PRO A 127 HETATM 1061 O HOH 1 5.927 -8.494 11.526 1.00 38.72 O HETATM 1062 O HOH 2 28.904 -0.512 -1.262 1.00 47.95 O HETATM 1063 O HOH 3 1.606 -6.191 14.767 1.00 41.93 O HETATM 1064 O HOH 4 29.017 -6.443 4.304 1.00 44.65 O HETATM 1065 O HOH 5 16.795 -14.441 9.109 1.00 39.19 O HETATM 1066 O HOH 6 13.157 0.711 -11.738 1.00 53.10 O HETATM 1067 O HOH 7 17.718 -17.826 4.680 1.00 44.80 O HETATM 1068 O HOH 8 25.209 4.752 15.143 1.00 42.54 O HETATM 1069 O HOH 9 20.521 -13.520 10.146 1.00 35.86 O HETATM 1070 O HOH 10 25.359 10.937 13.431 1.00 40.91 O HETATM 1071 O HOH 11 29.514 -9.073 -1.877 1.00 45.93 O HETATM 1072 O HOH 12 14.351 0.176 3.949 1.00 27.39 O HETATM 1073 O HOH 13 16.191 1.901 13.961 1.00 39.89 O HETATM 1074 O HOH 14 25.117 6.717 8.322 1.00 35.92 O HETATM 1075 O HOH 15 19.202 -12.654 12.640 1.00 37.63 O HETATM 1076 O HOH 16 23.472 6.049 -7.779 1.00 47.07 O HETATM 1077 O HOH 17 5.699 7.693 18.166 1.00 62.18 O HETATM 1078 O HOH 18 5.544 -9.133 7.151 1.00 37.14 O HETATM 1079 O HOH 19 30.378 -2.821 9.756 1.00 43.53 O HETATM 1080 O HOH 20 2.543 3.194 2.082 1.00 53.11 O HETATM 1081 O HOH 21 25.142 14.504 3.506 1.00 43.35 O HETATM 1082 O HOH 22 28.465 1.636 10.372 1.00 37.72 O HETATM 1083 O HOH 23 25.283 5.828 -0.905 1.00 39.29 O HETATM 1084 O HOH 24 19.452 2.005 14.056 1.00 46.88 O HETATM 1085 O HOH 25 10.174 -10.720 1.769 1.00 39.28 O HETATM 1086 O HOH 26 23.601 7.981 6.395 1.00 32.30 O HETATM 1087 O HOH 27 23.638 -15.787 5.176 1.00 44.68 O HETATM 1088 O HOH 28 19.610 7.775 16.294 1.00 42.30 O HETATM 1089 O HOH 29 19.284 -2.951 -11.939 1.00 61.99 O HETATM 1090 O HOH 30 14.166 -0.687 -8.655 1.00 48.72 O HETATM 1091 O HOH 31 32.601 -2.265 -7.924 1.00 65.81 O HETATM 1092 O HOH 32 27.901 -0.113 -5.118 1.00 52.15 O HETATM 1093 O HOH 33 25.249 10.650 5.061 1.00 39.17 O HETATM 1094 O HOH 34 26.349 -9.645 6.078 1.00 40.23 O HETATM 1095 O HOH 35 29.536 -1.533 4.860 1.00 41.48 O HETATM 1096 O HOH 36 16.200 0.702 16.353 1.00 50.76 O HETATM 1097 O HOH 37 26.646 4.162 5.096 1.00 33.64 O HETATM 1098 O HOH 38 10.468 1.171 5.526 1.00 33.71 O HETATM 1099 O HOH 39 13.516 15.017 3.267 1.00 40.36 O HETATM 1100 O HOH 40 26.320 -11.518 2.755 1.00 38.58 O HETATM 1101 O HOH 41 28.764 2.214 5.019 1.00 36.87 O HETATM 1102 O HOH 42 13.073 -8.431 14.335 1.00 39.74 O HETATM 1103 O HOH 43 25.963 -10.678 -7.934 1.00 64.49 O HETATM 1104 O HOH 44 0.553 1.105 8.170 1.00 30.00 O HETATM 1105 O HOH 45 25.768 11.611 16.220 1.00 57.39 O HETATM 1106 O HOH 46 27.548 15.787 10.993 1.00 64.52 O HETATM 1107 O HOH 47 22.315 -1.036 -9.503 1.00 46.05 O HETATM 1108 O HOH 48 9.112 -9.112 15.197 1.00 40.67 O HETATM 1109 O HOH 49 30.432 -10.948 10.419 1.00 41.48 O HETATM 1110 O HOH 50 27.425 6.469 4.551 1.00 41.45 O HETATM 1111 O HOH 51 11.542 -7.229 -3.993 1.00 58.10 O HETATM 1112 O HOH 52 17.940 5.521 16.744 1.00 49.06 O HETATM 1113 O HOH 53 20.968 19.547 10.336 1.00 44.13 O HETATM 1114 O HOH 54 26.021 4.414 7.292 1.00 38.34 O HETATM 1115 O HOH 55 11.562 -10.041 -0.048 1.00 48.27 O HETATM 1116 O HOH 56 28.310 10.255 9.971 1.00 49.36 O HETATM 1117 O HOH 57 30.283 -0.046 9.720 1.00 43.96 O HETATM 1118 O HOH 58 28.424 3.624 8.701 1.00 42.99 O HETATM 1119 O HOH 59 19.892 -4.092 -14.027 1.00 59.27 O HETATM 1120 O HOH 60 29.505 6.125 10.153 1.00 51.66 O HETATM 1121 O1 VDY A 61 17.502 -10.738 -6.827 1.00 -0.39 O HETATM 1122 C3 VDY A 61 17.984 -9.766 -5.905 1.00 0.06 C HETATM 1123 C2 VDY A 61 19.488 -9.549 -6.124 1.00 -0.03 C HETATM 1124 C1 VDY A 61 20.073 -8.430 -5.260 1.00 -0.05 C HETATM 1125 C10 VDY A 61 19.266 -7.202 -5.527 1.00 -0.04 C HETATM 1126 C5 VDY A 61 17.826 -7.348 -5.396 1.00 -0.03 C HETATM 1127 C4 VDY A 61 17.182 -8.496 -6.131 1.00 -0.02 C HETATM 1128 H8 VDY A 61 16.157 -8.640 -5.758 1.00 0.03 H HETATM 1129 H9 VDY A 61 17.152 -8.270 -7.207 1.00 0.03 H HETATM 1130 C6 VDY A 61 17.195 -6.706 -4.416 1.00 -0.04 C HETATM 1131 C7 VDY A 61 17.708 -5.437 -3.912 1.00 -0.11 C HETATM 1132 C8 VDY A 61 16.889 -4.594 -3.312 1.00 -0.08 C HETATM 1133 C9 VDY A 61 15.430 -4.609 -3.634 1.00 -0.03 C HETATM 1134 C11 VDY A 61 14.677 -4.163 -2.432 1.00 -0.04 C HETATM 1135 C12 VDY A 61 15.106 -2.778 -2.017 1.00 -0.04 C HETATM 1136 C13 VDY A 61 16.542 -2.783 -1.639 1.00 -0.02 C HETATM 1137 C14 VDY A 61 17.336 -3.233 -2.886 1.00 -0.01 C HETATM 1138 C15 VDY A 61 18.759 -3.119 -2.404 1.00 -0.04 C HETATM 1139 C16 VDY A 61 18.711 -1.902 -1.456 1.00 -0.05 C HETATM 1140 C17 VDY A 61 17.246 -1.484 -1.362 1.00 -0.03 C HETATM 1141 C20 VDY A 61 16.986 -0.855 -0.020 1.00 -0.04 C HETATM 1142 C21 VDY A 61 15.500 -0.678 0.130 1.00 -0.06 C HETATM 1143 H34 VDY A 61 15.282 -0.219 1.105 1.00 0.02 H HETATM 1144 H35 VDY A 61 15.006 -1.659 0.068 1.00 0.02 H HETATM 1145 H36 VDY A 61 15.125 -0.027 -0.674 1.00 0.02 H HETATM 1146 C22 VDY A 61 17.704 0.488 0.024 1.00 -0.05 C HETATM 1147 C23 VDY A 61 17.285 1.390 1.176 1.00 -0.05 C HETATM 1148 C24 VDY A 61 17.960 0.992 2.467 1.00 -0.02 C HETATM 1149 C25 VDY A 61 17.546 1.832 3.659 1.00 0.06 C HETATM 1150 O2 VDY A 61 16.177 2.056 3.706 1.00 -0.39 O HETATM 1151 H2 VDY A 61 15.723 1.224 3.764 1.00 0.21 H HETATM 1152 C26 VDY A 61 17.900 1.099 4.914 1.00 -0.04 C HETATM 1153 H43 VDY A 61 18.981 0.895 4.927 1.00 0.03 H HETATM 1154 H44 VDY A 61 17.347 0.149 4.952 1.00 0.03 H HETATM 1155 H45 VDY A 61 17.632 1.714 5.786 1.00 0.03 H HETATM 1156 C27 VDY A 61 18.269 3.158 3.678 1.00 -0.04 C HETATM 1157 H46 VDY A 61 19.355 2.984 3.641 1.00 0.03 H HETATM 1158 H47 VDY A 61 18.016 3.700 4.601 1.00 0.03 H HETATM 1159 H48 VDY A 61 17.963 3.755 2.806 1.00 0.03 H HETATM 1160 H41 VDY A 61 19.047 1.091 2.334 1.00 0.03 H HETATM 1161 H42 VDY A 61 17.710 -0.058 2.679 1.00 0.03 H HETATM 1162 H39 VDY A 61 16.195 1.319 1.306 1.00 0.03 H HETATM 1163 H40 VDY A 61 17.559 2.428 0.935 1.00 0.03 H HETATM 1164 H37 VDY A 61 17.500 1.018 -0.918 1.00 0.03 H HETATM 1165 H38 VDY A 61 18.784 0.298 0.112 1.00 0.03 H HETATM 1166 H33 VDY A 61 17.365 -1.503 0.784 1.00 0.03 H HETATM 1167 H26 VDY A 61 16.991 -0.750 -2.141 1.00 0.03 H HETATM 1168 H24 VDY A 61 19.316 -1.079 -1.864 1.00 0.03 H HETATM 1169 H25 VDY A 61 19.092 -2.179 -0.462 1.00 0.03 H HETATM 1170 H22 VDY A 61 19.447 -2.939 -3.243 1.00 0.03 H HETATM 1171 H23 VDY A 61 19.067 -4.027 -1.865 1.00 0.03 H HETATM 1172 H21 VDY A 61 17.174 -2.542 -3.726 1.00 0.05 H HETATM 1173 C18 VDY A 61 16.725 -3.725 -0.492 1.00 -0.06 C HETATM 1174 H27 VDY A 61 16.206 -4.670 -0.708 1.00 0.02 H HETATM 1175 H28 VDY A 61 16.306 -3.277 0.421 1.00 0.02 H HETATM 1176 H29 VDY A 61 17.797 -3.921 -0.346 1.00 0.02 H HETATM 1177 H19 VDY A 61 14.504 -2.453 -1.156 1.00 0.03 H HETATM 1178 H20 VDY A 61 14.953 -2.083 -2.855 1.00 0.03 H HETATM 1179 H17 VDY A 61 14.869 -4.863 -1.605 1.00 0.03 H HETATM 1180 H18 VDY A 61 13.601 -4.154 -2.663 1.00 0.03 H HETATM 1181 H14 VDY A 61 15.121 -5.628 -3.908 1.00 0.04 H HETATM 1182 H15 VDY A 61 15.228 -3.926 -4.473 1.00 0.04 H HETATM 1183 H13 VDY A 61 18.761 -5.187 -4.030 1.00 0.02 H HETATM 1184 H11 VDY A 61 17.161 -7.395 -3.559 1.00 0.03 H HETATM 1185 H12 VDY A 61 16.172 -6.513 -4.773 1.00 0.03 H HETATM 1186 H10 VDY A 61 17.578 -6.598 -6.162 1.00 0.03 H HETATM 1187 C19 VDY A 61 19.752 -6.239 -6.259 1.00 -0.06 C HETATM 1188 H30 VDY A 61 20.851 -6.284 -6.241 1.00 0.02 H HETATM 1189 H31 VDY A 61 19.418 -5.270 -5.859 1.00 0.02 H HETATM 1190 H32 VDY A 61 19.397 -6.350 -7.294 1.00 0.02 H HETATM 1191 H16 VDY A 61 19.442 -6.714 -4.557 1.00 0.03 H HETATM 1192 H3 VDY A 61 21.125 -8.256 -5.529 1.00 0.03 H HETATM 1193 H4 VDY A 61 20.007 -8.701 -4.196 1.00 0.03 H HETATM 1194 H5 VDY A 61 20.014 -10.485 -5.885 1.00 0.03 H HETATM 1195 H6 VDY A 61 19.653 -9.296 -7.182 1.00 0.03 H HETATM 1196 H7 VDY A 61 17.823 -10.118 -4.875 1.00 0.06 H HETATM 1197 H1 VDY A 61 16.571 -10.870 -6.689 1.00 0.21 H CONECT 1 2 12 13 14 CONECT 12 1 CONECT 13 1 CONECT 14 1 CONECT 778 779 783 784 785 CONECT 783 778 CONECT 784 778 CONECT 785 778 CONECT 1121 1122 1197 CONECT 1122 1121 1123 1127 1196 CONECT 1123 1122 1124 1194 1195 CONECT 1124 1123 1125 1192 1193 CONECT 1125 1124 1126 1187 1191 CONECT 1126 1125 1127 1130 1186 CONECT 1127 1122 1126 1128 1129 CONECT 1128 1127 CONECT 1129 1127 CONECT 1130 1126 1131 1184 1185 CONECT 1131 1130 1132 1183 CONECT 1132 1131 1133 1137 CONECT 1133 1132 1134 1181 1182 CONECT 1134 1133 1135 1179 1180 CONECT 1135 1134 1136 1177 1178 CONECT 1136 1135 1137 1140 1173 CONECT 1137 1132 1136 1138 1172 CONECT 1138 1137 1139 1170 1171 CONECT 1139 1138 1140 1168 1169 CONECT 1140 1136 1139 1141 1167 CONECT 1141 1140 1142 1146 1166 CONECT 1142 1141 1143 1144 1145 CONECT 1143 1142 CONECT 1144 1142 CONECT 1145 1142 CONECT 1146 1141 1147 1164 1165 CONECT 1147 1146 1148 1162 1163 CONECT 1148 1147 1149 1160 1161 CONECT 1149 1148 1150 1152 1156 CONECT 1150 1149 1151 CONECT 1151 1150 CONECT 1152 1149 1153 1154 1155 CONECT 1153 1152 CONECT 1154 1152 CONECT 1155 1152 CONECT 1156 1149 1157 1158 1159 CONECT 1157 1156 CONECT 1158 1156 CONECT 1159 1156 CONECT 1160 1148 CONECT 1161 1148 CONECT 1162 1147 CONECT 1163 1147 CONECT 1164 1146 CONECT 1165 1146 CONECT 1166 1141 CONECT 1167 1140 CONECT 1168 1139 CONECT 1169 1139 CONECT 1170 1138 CONECT 1171 1138 CONECT 1172 1137 CONECT 1173 1136 1174 1175 1176 CONECT 1174 1173 CONECT 1175 1173 CONECT 1176 1173 CONECT 1177 1135 CONECT 1178 1135 CONECT 1179 1134 CONECT 1180 1134 CONECT 1181 1133 CONECT 1182 1133 CONECT 1183 1131 CONECT 1184 1130 CONECT 1185 1130 CONECT 1186 1126 CONECT 1187 1125 1188 1189 1190 CONECT 1188 1187 CONECT 1189 1187 CONECT 1190 1187 CONECT 1191 1125 CONECT 1192 1124 CONECT 1193 1124 CONECT 1194 1123 CONECT 1195 1123 CONECT 1196 1122 CONECT 1197 1121 MASTER 0 0 0 0 0 0 0 0 1195 2 85 10 END
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Structure:
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Related entries of code: 5iep
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
5ien
RCSB PDB
PDBbind
137aa, >5IEN_1|Chains... *
5ieo
RCSB PDB
PDBbind
137aa, >5IEO_1|Chain... at 91%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
5ien
RCSB PDB
PDBbind
VDY
5ieo
RCSB PDB
PDBbind
VDY
Entry Information
PDB ID
5iep
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
CDL2.3b
Ligand Name
VDY
EC.Number
E.C.-.-.-.-
Resolution
1.89(Å)
Affinity (Kd/Ki/IC50)
Kd=100nM
Release Year
2017
Protein/NA Sequence
Check fasta file
Primary Reference
(2018) Protein Eng.Des.Sel. Vol. 31: pp. 375-387
Ligand Properties
Formula
C
2
7
H
4
8
O
2
Molecular Weight
404.669
Exact Mass
404.365
No. of atoms
77
No. of bonds
79
Polar Surface Area
40.46
LOGP Value
7.02 (
Computed with XLOGP3
)
6.89 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 9
No. of Nitrogen and Oxygen Atoms: 2
No. of Rings: 3
Canonical SMILES
O[C@H]1CC[C@H]([C@@H](C1)C/C=C\1/CCC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)C
InChI String
InChI=1S/C27H48O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11,19-20,22-25,28-29H,6-10,12-18H2,1-5H3/b21-11+/t19-,20-,22-,23+,24-,25+,27-/m1/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
No matched UniProt accession number (AC) found!
Entrez Gene ID
No matched NCBI Entrez Gene ID found!
ASD
Information of known allosteric effects of PDB entries
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