cobot-io-0.1.4.3: test/PDB/1PPE_I.pdb
HEADER HYDROLASE(SERINE PROTEINASE) 24-OCT-91 1PPE
REMARK 4 1PPE COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 888
REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
TITLE THE REFINED 2.0 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF THE
TITLE 2 COMPLEX FORMED BETWEEN BOVINE BETA-TRYPSIN AND CMTI-I, A
TITLE 3 TRYPSIN INHIBITOR FROM SQUASH SEEDS (CUCURBITA MAXIMA):
TITLE 4 TOPOLOGICAL SIMILARITY OF THE SQUASH SEED INHIBITORS WITH
TITLE 5 THE CARBOXYPEPTIDASE A INHIBITOR FROM POTATOES
EXPDTA X-RAY DIFFRACTION
REMARK 2 RESOLUTION. 2.00 ANGSTROMS
REMARK 200 TEMPERATURE (KELVIN) : NULL
REMARK 200 PH : NULL
REMARK 350 BIOMOLECULE: 1
REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, I
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000
CRYST1 59.280 55.470 74.590 90.00 90.00 90.00 P 21 21 21 4
MODEL 1
ATOM 1 N ARG I 1 1.046 16.244 -11.759 1.00 33.34 N1+
ATOM 2 CA ARG I 1 1.717 15.105 -11.080 1.00 32.42 C
ATOM 3 C ARG I 1 0.747 13.952 -10.856 1.00 24.38 C
ATOM 4 O ARG I 1 -0.473 14.159 -10.706 1.00 27.42 O
ATOM 5 CB ARG I 1 2.244 15.550 -9.707 1.00 18.37 C
ATOM 6 CG ARG I 1 1.558 16.840 -9.363 1.00 13.85 C
ATOM 7 CD ARG I 1 2.353 17.580 -8.274 1.00 20.56 C
ATOM 8 NE ARG I 1 2.258 16.794 -7.077 1.00 37.25 N
ATOM 9 CZ ARG I 1 1.277 16.787 -6.177 1.00 28.69 C
ATOM 10 NH1 ARG I 1 0.211 17.605 -6.115 1.00 30.80 N
ATOM 11 NH2 ARG I 1 1.595 16.077 -5.156 1.00 23.22 N1+
ATOM 12 H1 ARG I 1 1.709 16.993 -11.895 1.00 0.00 H
ATOM 13 H2 ARG I 1 0.692 15.940 -12.655 1.00 0.00 H
ATOM 14 H3 ARG I 1 0.279 16.572 -11.188 1.00 0.00 H
ATOM 15 HA ARG I 1 2.551 14.762 -11.692 1.00 0.00 H
ATOM 16 HB3 ARG I 1 3.319 15.715 -9.768 1.00 0.00 H
ATOM 17 HB2 ARG I 1 1.993 14.796 -8.961 1.00 0.00 H
ATOM 18 HG3 ARG I 1 0.552 16.630 -9.000 1.00 0.00 H
ATOM 19 HG2 ARG I 1 1.493 17.465 -10.254 1.00 0.00 H
ATOM 20 HD3 ARG I 1 1.906 18.559 -8.101 1.00 0.00 H
ATOM 21 HD2 ARG I 1 3.398 17.657 -8.576 1.00 0.00 H
ATOM 22 HE ARG I 1 3.060 16.193 -6.953 1.00 0.00 H
ATOM 23 HH12 ARG I 1 -0.468 17.494 -5.376 1.00 0.00 H
ATOM 24 HH11 ARG I 1 0.089 18.330 -6.808 1.00 0.00 H
ATOM 25 HH22 ARG I 1 0.946 15.978 -4.388 1.00 0.00 H
ATOM 26 HH21 ARG I 1 2.493 15.617 -5.121 1.00 0.00 H
ATOM 27 N VAL I 2 1.355 12.800 -10.857 1.00 16.32 N
ATOM 28 CA VAL I 2 0.609 11.590 -10.531 1.00 15.60 C
ATOM 29 C VAL I 2 0.658 11.339 -9.027 1.00 14.33 C
ATOM 30 O VAL I 2 1.628 10.835 -8.458 1.00 12.69 O
ATOM 31 CB VAL I 2 1.102 10.419 -11.388 1.00 21.44 C
ATOM 32 CG1 VAL I 2 0.372 9.084 -11.150 1.00 13.21 C
ATOM 33 CG2 VAL I 2 1.115 10.850 -12.868 1.00 15.92 C
ATOM 34 H VAL I 2 2.338 12.748 -11.082 1.00 0.00 H
ATOM 35 HA VAL I 2 -0.433 11.770 -10.796 1.00 0.00 H
ATOM 36 HB VAL I 2 2.142 10.253 -11.109 1.00 0.00 H
ATOM 37 HG11 VAL I 2 0.792 8.318 -11.802 1.00 0.00 H
ATOM 38 HG12 VAL I 2 0.496 8.782 -10.110 1.00 0.00 H
ATOM 39 HG13 VAL I 2 -0.689 9.205 -11.369 1.00 0.00 H
ATOM 40 HG21 VAL I 2 1.465 10.022 -13.484 1.00 0.00 H
ATOM 41 HG22 VAL I 2 0.108 11.130 -13.175 1.00 0.00 H
ATOM 42 HG23 VAL I 2 1.783 11.702 -12.993 1.00 0.00 H
ATOM 43 N CYS I 3 -0.424 11.737 -8.379 1.00 15.61 N
ATOM 44 CA CYS I 3 -0.492 11.423 -6.956 1.00 8.79 C
ATOM 45 C CYS I 3 -1.739 10.574 -6.588 1.00 11.83 C
ATOM 46 O CYS I 3 -2.859 11.060 -6.709 1.00 3.56 O
ATOM 47 CB CYS I 3 -0.439 12.801 -6.273 1.00 14.41 C
ATOM 48 SG CYS I 3 -0.703 12.719 -4.519 1.00 7.31 S
ATOM 49 H CYS I 3 -1.154 12.233 -8.872 1.00 0.00 H
ATOM 50 HA CYS I 3 0.403 10.864 -6.681 1.00 0.00 H
ATOM 51 HB3 CYS I 3 -1.185 13.456 -6.721 1.00 0.00 H
ATOM 52 HB2 CYS I 3 0.526 13.267 -6.472 1.00 0.00 H
ATOM 53 N PRO I 4 -1.556 9.309 -6.234 1.00 11.42 N
ATOM 54 CA PRO I 4 -2.657 8.482 -5.748 1.00 3.00 C
ATOM 55 C PRO I 4 -3.371 9.069 -4.517 1.00 5.11 C
ATOM 56 O PRO I 4 -2.741 9.740 -3.697 1.00 3.00 O
ATOM 57 CB PRO I 4 -2.048 7.164 -5.407 1.00 3.00 C
ATOM 58 CG PRO I 4 -0.545 7.405 -5.400 1.00 14.11 C
ATOM 59 CD PRO I 4 -0.269 8.563 -6.317 1.00 3.60 C
ATOM 60 HA PRO I 4 -3.382 8.344 -6.551 1.00 0.00 H
ATOM 61 HB3 PRO I 4 -2.295 6.440 -6.183 1.00 0.00 H
ATOM 62 HB2 PRO I 4 -2.371 6.864 -4.411 1.00 0.00 H
ATOM 63 HG3 PRO I 4 -0.034 6.517 -5.774 1.00 0.00 H
ATOM 64 HG2 PRO I 4 -0.222 7.657 -4.390 1.00 0.00 H
ATOM 65 HD2 PRO I 4 0.527 9.174 -5.892 1.00 0.00 H
ATOM 66 HD3 PRO I 4 -0.137 8.191 -7.333 1.00 0.00 H
ATOM 67 N ARG I 5 -4.670 8.765 -4.432 1.00 3.00 N
ATOM 68 CA ARG I 5 -5.578 9.376 -3.503 1.00 13.81 C
ATOM 69 C ARG I 5 -5.641 8.642 -2.201 1.00 3.00 C
ATOM 70 O ARG I 5 -6.709 8.602 -1.603 1.00 3.00 O
ATOM 71 CB ARG I 5 -6.926 9.838 -4.111 1.00 3.00 C
ATOM 72 CG ARG I 5 -6.623 10.964 -5.148 1.00 4.47 C
ATOM 73 CD ARG I 5 -7.810 11.434 -5.988 1.00 3.00 C
ATOM 74 NE ARG I 5 -7.337 12.641 -6.614 1.00 3.00 N
ATOM 75 CZ ARG I 5 -8.129 13.331 -7.396 1.00 6.07 C
ATOM 76 NH1 ARG I 5 -9.333 12.895 -7.694 1.00 4.50 N
ATOM 77 NH2 ARG I 5 -7.793 14.501 -7.862 1.00 5.62 N1+
ATOM 78 H ARG I 5 -5.067 8.068 -5.046 1.00 0.00 H
ATOM 79 HA ARG I 5 -5.083 10.311 -3.243 1.00 0.00 H
ATOM 80 HB3 ARG I 5 -7.563 10.235 -3.320 1.00 0.00 H
ATOM 81 HB2 ARG I 5 -7.404 8.998 -4.615 1.00 0.00 H
ATOM 82 HG3 ARG I 5 -5.821 10.636 -5.810 1.00 0.00 H
ATOM 83 HG2 ARG I 5 -6.185 11.819 -4.634 1.00 0.00 H
ATOM 84 HD3 ARG I 5 -8.645 11.673 -5.330 1.00 0.00 H
ATOM 85 HD2 ARG I 5 -8.026 10.691 -6.755 1.00 0.00 H
ATOM 86 HE ARG I 5 -6.391 12.954 -6.449 1.00 0.00 H
ATOM 87 HH12 ARG I 5 -9.932 13.439 -8.299 1.00 0.00 H
ATOM 88 HH11 ARG I 5 -9.660 12.016 -7.319 1.00 0.00 H
ATOM 89 HH22 ARG I 5 -8.429 15.006 -8.463 1.00 0.00 H
ATOM 90 HH21 ARG I 5 -6.898 14.903 -7.622 1.00 0.00 H
ATOM 91 N ILE I 6 -4.537 8.016 -1.844 1.00 3.77 N
ATOM 92 CA ILE I 6 -4.564 7.288 -0.487 1.00 3.00 C
ATOM 93 C ILE I 6 -4.248 8.297 0.635 1.00 9.34 C
ATOM 94 O ILE I 6 -3.464 9.270 0.449 1.00 5.14 O
ATOM 95 CB ILE I 6 -3.491 6.115 -0.463 1.00 7.04 C
ATOM 96 CG1 ILE I 6 -3.400 5.301 0.844 1.00 3.00 C
ATOM 97 CG2 ILE I 6 -2.102 6.616 -0.996 1.00 3.10 C
ATOM 98 CD1 ILE I 6 -2.524 4.065 0.639 1.00 4.89 C
ATOM 99 H ILE I 6 -3.730 8.031 -2.451 1.00 0.00 H
ATOM 100 HA ILE I 6 -5.558 6.869 -0.324 1.00 0.00 H
ATOM 101 HB ILE I 6 -3.837 5.403 -1.212 1.00 0.00 H
ATOM 102 HG13 ILE I 6 -4.399 4.991 1.149 1.00 0.00 H
ATOM 103 HG12 ILE I 6 -2.971 5.924 1.630 1.00 0.00 H
ATOM 104 HG21 ILE I 6 -1.385 5.796 -0.969 1.00 0.00 H
ATOM 105 HG22 ILE I 6 -2.211 6.970 -2.021 1.00 0.00 H
ATOM 106 HG23 ILE I 6 -1.744 7.431 -0.367 1.00 0.00 H
ATOM 107 HD11 ILE I 6 -2.468 3.500 1.569 1.00 0.00 H
ATOM 108 HD12 ILE I 6 -2.956 3.438 -0.141 1.00 0.00 H
ATOM 109 HD13 ILE I 6 -1.522 4.375 0.342 1.00 0.00 H
ATOM 110 N LEU I 7 -4.843 8.000 1.815 1.00 11.09 N
ATOM 111 CA LEU I 7 -4.509 8.848 2.988 1.00 3.00 C
ATOM 112 C LEU I 7 -3.249 8.256 3.601 1.00 12.66 C
ATOM 113 O LEU I 7 -3.256 7.077 3.962 1.00 4.25 O
ATOM 114 CB LEU I 7 -5.619 8.775 4.046 1.00 7.89 C
ATOM 115 CG LEU I 7 -5.382 9.672 5.321 1.00 13.86 C
ATOM 116 CD1 LEU I 7 -5.018 11.087 4.898 1.00 13.88 C
ATOM 117 CD2 LEU I 7 -6.678 9.810 6.153 1.00 5.11 C
ATOM 118 H LEU I 7 -5.488 7.225 1.874 1.00 0.00 H
ATOM 119 HA LEU I 7 -4.338 9.879 2.681 1.00 0.00 H
ATOM 120 HB3 LEU I 7 -5.756 7.739 4.355 1.00 0.00 H
ATOM 121 HB2 LEU I 7 -6.571 9.043 3.589 1.00 0.00 H
ATOM 122 HG LEU I 7 -4.587 9.248 5.934 1.00 0.00 H
ATOM 123 HD11 LEU I 7 -4.856 11.701 5.784 1.00 0.00 H
ATOM 124 HD12 LEU I 7 -4.107 11.065 4.300 1.00 0.00 H
ATOM 125 HD13 LEU I 7 -5.830 11.511 4.307 1.00 0.00 H
ATOM 126 HD21 LEU I 7 -6.485 10.433 7.026 1.00 0.00 H
ATOM 127 HD22 LEU I 7 -7.455 10.270 5.543 1.00 0.00 H
ATOM 128 HD23 LEU I 7 -7.009 8.823 6.478 1.00 0.00 H
ATOM 129 N MET I 8 -2.149 9.036 3.541 1.00 8.64 N
ATOM 130 CA MET I 8 -0.874 8.555 4.019 1.00 3.00 C
ATOM 131 C MET I 8 -0.152 9.618 4.864 1.00 11.88 C
ATOM 132 O MET I 8 0.031 10.763 4.424 1.00 4.49 O
ATOM 133 CB MET I 8 -0.051 8.097 2.809 1.00 5.23 C
ATOM 134 CG MET I 8 1.358 7.561 3.117 1.00 12.17 C
ATOM 135 SD MET I 8 2.225 6.692 1.704 1.00 24.21 S
ATOM 136 CE MET I 8 0.788 5.824 1.016 1.00 21.40 C
ATOM 137 H MET I 8 -2.212 9.969 3.158 1.00 0.00 H
ATOM 138 HA MET I 8 -1.056 7.686 4.652 1.00 0.00 H
ATOM 139 HB3 MET I 8 0.024 8.916 2.094 1.00 0.00 H
ATOM 140 HB2 MET I 8 -0.611 7.341 2.259 1.00 0.00 H
ATOM 141 HG3 MET I 8 1.309 6.892 3.976 1.00 0.00 H
ATOM 142 HG2 MET I 8 1.984 8.379 3.474 1.00 0.00 H
ATOM 143 HE1 MET I 8 1.096 5.238 0.150 1.00 0.00 H
ATOM 144 HE2 MET I 8 0.367 5.161 1.772 1.00 0.00 H
ATOM 145 HE3 MET I 8 0.035 6.551 0.712 1.00 0.00 H
ATOM 146 N GLU I 9 0.128 9.247 6.131 1.00 7.23 N
ATOM 147 CA GLU I 9 0.891 10.154 7.041 1.00 26.64 C
ATOM 148 C GLU I 9 2.303 10.332 6.482 1.00 23.44 C
ATOM 149 O GLU I 9 2.879 9.392 5.930 1.00 15.55 O
ATOM 150 CB GLU I 9 0.991 9.492 8.441 1.00 10.59 C
ATOM 151 CG GLU I 9 -0.221 9.794 9.339 1.00 28.46 C
ATOM 152 CD GLU I 9 -0.328 8.814 10.515 1.00 17.54 C
ATOM 153 OE1 GLU I 9 0.586 8.661 11.346 1.00 29.40 O
ATOM 154 OE2 GLU I 9 -1.341 8.113 10.689 1.00 26.45 O1-
ATOM 155 H GLU I 9 -0.178 8.347 6.472 1.00 0.00 H
ATOM 156 HA GLU I 9 0.391 11.120 7.116 1.00 0.00 H
ATOM 157 HB3 GLU I 9 1.902 9.829 8.936 1.00 0.00 H
ATOM 158 HB2 GLU I 9 1.096 8.413 8.325 1.00 0.00 H
ATOM 159 HG3 GLU I 9 -1.133 9.748 8.745 1.00 0.00 H
ATOM 160 HG2 GLU I 9 -0.144 10.812 9.722 1.00 0.00 H
ATOM 161 N CYS I 10 2.906 11.495 6.625 1.00 6.88 N
ATOM 162 CA CYS I 10 4.330 11.490 6.237 1.00 5.74 C
ATOM 163 C CYS I 10 5.131 12.453 7.137 1.00 33.94 C
ATOM 164 O CYS I 10 4.552 13.385 7.700 1.00 14.26 O
ATOM 165 CB CYS I 10 4.373 11.934 4.780 1.00 3.00 C
ATOM 166 SG CYS I 10 3.465 13.474 4.537 1.00 5.50 S
ATOM 167 H CYS I 10 2.392 12.291 6.974 1.00 0.00 H
ATOM 168 HA CYS I 10 4.733 10.481 6.326 1.00 0.00 H
ATOM 169 HB3 CYS I 10 3.942 11.155 4.151 1.00 0.00 H
ATOM 170 HB2 CYS I 10 5.410 12.071 4.473 1.00 0.00 H
ATOM 171 N LYS I 11 6.445 12.443 7.029 1.00 23.70 N
ATOM 172 CA LYS I 11 7.264 13.544 7.607 1.00 11.76 C
ATOM 173 C LYS I 11 8.141 14.224 6.559 1.00 12.95 C
ATOM 174 O LYS I 11 8.540 15.388 6.721 1.00 12.13 O
ATOM 175 CB LYS I 11 8.198 12.996 8.680 1.00 17.39 C
ATOM 176 CG LYS I 11 7.471 12.823 10.018 1.00 30.12 C
ATOM 177 CD LYS I 11 8.449 12.518 11.169 0.00 32.78 C
ATOM 178 CE LYS I 11 7.972 11.354 12.062 1.00 39.14 C
ATOM 179 NZ LYS I 11 8.448 10.089 11.526 1.00 43.85 N1+
ATOM 180 H LYS I 11 6.907 11.684 6.549 1.00 0.00 H
ATOM 181 HA LYS I 11 6.602 14.285 8.054 1.00 0.00 H
ATOM 182 HB3 LYS I 11 9.040 13.676 8.810 1.00 0.00 H
ATOM 183 HB2 LYS I 11 8.597 12.034 8.357 1.00 0.00 H
ATOM 184 HG3 LYS I 11 6.745 12.014 9.935 1.00 0.00 H
ATOM 185 HG2 LYS I 11 6.913 13.731 10.248 1.00 0.00 H
ATOM 186 HD3 LYS I 11 8.581 13.412 11.779 1.00 0.00 H
ATOM 187 HD2 LYS I 11 9.430 12.280 10.757 1.00 0.00 H
ATOM 188 HE3 LYS I 11 6.883 11.347 12.098 1.00 0.00 H
ATOM 189 HE2 LYS I 11 8.360 11.490 13.072 1.00 0.00 H
ATOM 190 HZ1 LYS I 11 8.132 9.333 12.116 1.00 0.00 H
ATOM 191 HZ2 LYS I 11 8.085 9.961 10.592 1.00 0.00 H
ATOM 192 HZ3 LYS I 11 9.458 10.094 11.497 1.00 0.00 H
ATOM 193 N LYS I 12 8.472 13.448 5.527 1.00 13.80 N
ATOM 194 CA LYS I 12 9.102 14.091 4.400 1.00 13.15 C
ATOM 195 C LYS I 12 8.496 13.671 3.077 1.00 22.23 C
ATOM 196 O LYS I 12 7.787 12.668 3.080 1.00 8.06 O
ATOM 197 CB LYS I 12 10.583 13.815 4.351 1.00 11.87 C
ATOM 198 CG LYS I 12 10.836 12.366 4.594 1.00 11.39 C
ATOM 199 CD LYS I 12 11.912 12.320 5.693 1.00 31.10 C
ATOM 200 CE LYS I 12 13.031 11.479 5.163 1.00 42.73 C
ATOM 201 NZ LYS I 12 12.359 10.296 4.640 1.00 41.01 N1+
ATOM 202 H LYS I 12 8.280 12.457 5.559 1.00 0.00 H
ATOM 203 HA LYS I 12 8.963 15.167 4.506 1.00 0.00 H
ATOM 204 HB3 LYS I 12 11.087 14.405 5.117 1.00 0.00 H
ATOM 205 HB2 LYS I 12 10.971 14.093 3.372 1.00 0.00 H
ATOM 206 HG3 LYS I 12 11.228 11.910 3.685 1.00 0.00 H
ATOM 207 HG2 LYS I 12 9.924 11.896 4.962 1.00 0.00 H
ATOM 208 HD3 LYS I 12 11.499 11.852 6.586 1.00 0.00 H
ATOM 209 HD2 LYS I 12 12.277 13.329 5.886 1.00 0.00 H
ATOM 210 HE3 LYS I 12 13.685 11.188 5.986 1.00 0.00 H
ATOM 211 HE2 LYS I 12 13.522 12.006 4.344 1.00 0.00 H
ATOM 212 HZ1 LYS I 12 13.044 9.661 4.256 1.00 0.00 H
ATOM 213 HZ2 LYS I 12 11.856 9.837 5.386 1.00 0.00 H
ATOM 214 HZ3 LYS I 12 11.710 10.569 3.916 1.00 0.00 H
ATOM 215 N ASP I 13 8.804 14.483 2.039 1.00 11.51 N
ATOM 216 CA ASP I 13 8.260 14.187 0.700 1.00 8.27 C
ATOM 217 C ASP I 13 8.449 12.716 0.334 1.00 18.87 C
ATOM 218 O ASP I 13 7.561 12.100 -0.244 1.00 27.37 O
ATOM 219 CB ASP I 13 8.880 15.038 -0.423 1.00 24.47 C
ATOM 220 CG ASP I 13 8.356 16.461 -0.319 1.00 13.86 C
ATOM 221 OD1 ASP I 13 7.345 16.768 0.353 1.00 8.36 O
ATOM 222 OD2 ASP I 13 8.947 17.376 -0.918 1.00 10.42 O1-
ATOM 223 H ASP I 13 9.403 15.283 2.184 1.00 0.00 H
ATOM 224 HA ASP I 13 7.189 14.392 0.722 1.00 0.00 H
ATOM 225 HB3 ASP I 13 8.605 14.619 -1.391 1.00 0.00 H
ATOM 226 HB2 ASP I 13 9.965 15.042 -0.318 1.00 0.00 H
ATOM 227 N SER I 14 9.631 12.246 0.643 1.00 5.77 N
ATOM 228 CA SER I 14 10.160 10.918 0.230 1.00 8.51 C
ATOM 229 C SER I 14 9.369 9.807 0.906 1.00 3.52 C
ATOM 230 O SER I 14 9.251 8.715 0.375 1.00 13.85 O
ATOM 231 CB SER I 14 11.648 10.796 0.641 1.00 20.50 C
ATOM 232 OG SER I 14 11.749 10.446 2.025 1.00 24.94 O
ATOM 233 H SER I 14 10.262 12.799 1.205 1.00 0.00 H
ATOM 234 HA SER I 14 10.074 10.815 -0.852 1.00 0.00 H
ATOM 235 HB3 SER I 14 12.151 11.748 0.470 1.00 0.00 H
ATOM 236 HB2 SER I 14 12.130 10.028 0.036 1.00 0.00 H
ATOM 237 HG SER I 14 12.674 10.373 2.270 1.00 0.00 H
ATOM 238 N ASP I 15 8.622 10.184 1.925 1.00 5.92 N
ATOM 239 CA ASP I 15 7.690 9.185 2.489 1.00 10.99 C
ATOM 240 C ASP I 15 6.531 8.829 1.543 1.00 22.47 C
ATOM 241 O ASP I 15 5.776 7.919 1.868 1.00 12.29 O
ATOM 242 CB ASP I 15 7.083 9.738 3.789 1.00 9.99 C
ATOM 243 CG ASP I 15 8.148 9.849 4.897 1.00 13.56 C
ATOM 244 OD1 ASP I 15 9.248 9.252 4.829 1.00 16.33 O
ATOM 245 OD2 ASP I 15 7.931 10.564 5.904 1.00 14.39 O1-
ATOM 246 H ASP I 15 8.701 11.123 2.289 1.00 0.00 H
ATOM 247 HA ASP I 15 8.247 8.277 2.720 1.00 0.00 H
ATOM 248 HB3 ASP I 15 6.280 9.081 4.122 1.00 0.00 H
ATOM 249 HB2 ASP I 15 6.653 10.721 3.599 1.00 0.00 H
ATOM 250 N CYS I 16 6.234 9.685 0.575 1.00 4.27 N
ATOM 251 CA CYS I 16 4.944 9.579 -0.114 1.00 3.00 C
ATOM 252 C CYS I 16 4.961 8.633 -1.320 1.00 11.88 C
ATOM 253 O CYS I 16 6.022 8.463 -1.896 1.00 15.03 O
ATOM 254 CB CYS I 16 4.454 10.963 -0.525 1.00 3.00 C
ATOM 255 SG CYS I 16 4.084 11.919 0.944 1.00 5.76 S
ATOM 256 H CYS I 16 6.895 10.404 0.316 1.00 0.00 H
ATOM 257 HA CYS I 16 4.225 9.180 0.602 1.00 0.00 H
ATOM 258 HB3 CYS I 16 3.554 10.865 -1.131 1.00 0.00 H
ATOM 259 HB2 CYS I 16 5.231 11.467 -1.099 1.00 0.00 H
ATOM 260 N LEU I 17 3.767 8.304 -1.885 1.00 12.85 N
ATOM 261 CA LEU I 17 3.783 7.514 -3.134 1.00 10.24 C
ATOM 262 C LEU I 17 3.969 8.412 -4.352 1.00 6.48 C
ATOM 263 O LEU I 17 3.298 9.425 -4.469 1.00 11.35 O
ATOM 264 CB LEU I 17 2.528 6.670 -3.374 1.00 9.83 C
ATOM 265 CG LEU I 17 2.202 5.544 -2.410 1.00 14.51 C
ATOM 266 CD1 LEU I 17 0.941 4.777 -2.888 1.00 14.44 C
ATOM 267 CD2 LEU I 17 3.396 4.575 -2.384 1.00 22.84 C
ATOM 268 H LEU I 17 2.904 8.599 -1.451 1.00 0.00 H
ATOM 269 HA LEU I 17 4.635 6.836 -3.087 1.00 0.00 H
ATOM 270 HB3 LEU I 17 2.557 6.273 -4.389 1.00 0.00 H
ATOM 271 HB2 LEU I 17 1.665 7.331 -3.455 1.00 0.00 H
ATOM 272 HG LEU I 17 2.032 5.949 -1.413 1.00 0.00 H
ATOM 273 HD11 LEU I 17 0.718 3.972 -2.188 1.00 0.00 H
ATOM 274 HD12 LEU I 17 0.095 5.462 -2.935 1.00 0.00 H
ATOM 275 HD13 LEU I 17 1.124 4.357 -3.877 1.00 0.00 H
ATOM 276 HD21 LEU I 17 3.184 3.756 -1.697 1.00 0.00 H
ATOM 277 HD22 LEU I 17 3.563 4.176 -3.384 1.00 0.00 H
ATOM 278 HD23 LEU I 17 4.288 5.106 -2.051 1.00 0.00 H
ATOM 279 N ALA I 18 4.552 7.830 -5.396 1.00 10.63 N
ATOM 280 CA ALA I 18 4.477 8.417 -6.762 1.00 10.47 C
ATOM 281 C ALA I 18 4.984 9.842 -6.819 1.00 12.73 C
ATOM 282 O ALA I 18 6.002 10.146 -6.226 1.00 19.62 O
ATOM 283 CB ALA I 18 3.107 8.298 -7.503 1.00 3.00 C
ATOM 284 H ALA I 18 5.062 6.967 -5.273 1.00 0.00 H
ATOM 285 HA ALA I 18 5.179 7.838 -7.362 1.00 0.00 H
ATOM 286 HB1 ALA I 18 3.184 8.763 -8.486 1.00 0.00 H
ATOM 287 HB2 ALA I 18 2.846 7.246 -7.619 1.00 0.00 H
ATOM 288 HB3 ALA I 18 2.334 8.802 -6.922 1.00 0.00 H
ATOM 289 N GLU I 19 4.200 10.731 -7.347 1.00 5.57 N
ATOM 290 CA GLU I 19 4.584 12.124 -7.240 1.00 3.00 C
ATOM 291 C GLU I 19 3.626 12.888 -6.353 1.00 3.00 C
ATOM 292 O GLU I 19 3.601 14.119 -6.448 1.00 8.05 O
ATOM 293 CB GLU I 19 4.524 12.831 -8.583 1.00 10.47 C
ATOM 294 CG GLU I 19 5.575 12.264 -9.583 1.00 18.79 C
ATOM 295 CD GLU I 19 4.918 11.821 -10.877 1.00 62.93 C
ATOM 296 OE1 GLU I 19 4.334 12.678 -11.611 1.00 37.65 O
ATOM 297 OE2 GLU I 19 4.949 10.590 -11.190 1.00 52.39 O1-
ATOM 298 H GLU I 19 3.353 10.443 -7.815 1.00 0.00 H
ATOM 299 HA GLU I 19 5.593 12.195 -6.835 1.00 0.00 H
ATOM 300 HB3 GLU I 19 4.699 13.897 -8.439 1.00 0.00 H
ATOM 301 HB2 GLU I 19 3.525 12.722 -9.006 1.00 0.00 H
ATOM 302 HG3 GLU I 19 6.088 11.416 -9.129 1.00 0.00 H
ATOM 303 HG2 GLU I 19 6.321 13.029 -9.798 1.00 0.00 H
ATOM 304 N CYS I 20 3.240 12.213 -5.295 1.00 5.82 N
ATOM 305 CA CYS I 20 2.685 12.993 -4.181 1.00 18.76 C
ATOM 306 C CYS I 20 3.783 13.727 -3.405 1.00 12.93 C
ATOM 307 O CYS I 20 4.844 13.140 -3.230 1.00 14.38 O
ATOM 308 CB CYS I 20 1.959 12.081 -3.201 1.00 4.60 C
ATOM 309 SG CYS I 20 0.486 11.244 -3.844 1.00 6.41 S
ATOM 310 H CYS I 20 3.332 11.208 -5.275 1.00 0.00 H
ATOM 311 HA CYS I 20 1.979 13.724 -4.576 1.00 0.00 H
ATOM 312 HB3 CYS I 20 1.689 12.651 -2.312 1.00 0.00 H
ATOM 313 HB2 CYS I 20 2.657 11.337 -2.817 1.00 0.00 H
ATOM 314 N VAL I 21 3.436 14.776 -2.683 1.00 3.00 N
ATOM 315 CA VAL I 21 4.456 15.348 -1.763 1.00 10.33 C
ATOM 316 C VAL I 21 3.917 15.374 -0.330 1.00 19.31 C
ATOM 317 O VAL I 21 2.723 15.144 -0.145 1.00 9.47 O
ATOM 318 CB VAL I 21 4.789 16.773 -2.244 1.00 3.03 C
ATOM 319 CG1 VAL I 21 5.391 16.787 -3.677 1.00 3.69 C
ATOM 320 CG2 VAL I 21 3.513 17.667 -2.179 1.00 8.57 C
ATOM 321 H VAL I 21 2.506 15.162 -2.768 1.00 0.00 H
ATOM 322 HA VAL I 21 5.357 14.735 -1.798 1.00 0.00 H
ATOM 323 HB VAL I 21 5.530 17.194 -1.564 1.00 0.00 H
ATOM 324 HG11 VAL I 21 5.609 17.814 -3.970 1.00 0.00 H
ATOM 325 HG12 VAL I 21 6.312 16.203 -3.690 1.00 0.00 H
ATOM 326 HG13 VAL I 21 4.676 16.354 -4.376 1.00 0.00 H
ATOM 327 HG21 VAL I 21 3.755 18.673 -2.521 1.00 0.00 H
ATOM 328 HG22 VAL I 21 2.739 17.242 -2.819 1.00 0.00 H
ATOM 329 HG23 VAL I 21 3.150 17.709 -1.152 1.00 0.00 H
ATOM 330 N CYS I 22 4.771 15.650 0.665 1.00 7.02 N
ATOM 331 CA CYS I 22 4.309 15.629 2.043 1.00 3.33 C
ATOM 332 C CYS I 22 3.877 17.011 2.429 1.00 14.48 C
ATOM 333 O CYS I 22 4.724 17.887 2.366 1.00 9.02 O
ATOM 334 CB CYS I 22 5.436 15.295 2.986 1.00 3.00 C
ATOM 335 SG CYS I 22 4.862 15.025 4.687 1.00 6.58 S
ATOM 336 H CYS I 22 5.734 15.873 0.457 1.00 0.00 H
ATOM 337 HA CYS I 22 3.487 14.923 2.162 1.00 0.00 H
ATOM 338 HB3 CYS I 22 6.169 16.102 2.975 1.00 0.00 H
ATOM 339 HB2 CYS I 22 5.953 14.403 2.632 1.00 0.00 H
ATOM 340 N LEU I 23 2.589 17.198 2.689 1.00 10.27 N
ATOM 341 CA LEU I 23 2.219 18.605 2.897 1.00 15.09 C
ATOM 342 C LEU I 23 2.253 18.958 4.387 1.00 23.96 C
ATOM 343 O LEU I 23 2.514 18.078 5.208 1.00 24.44 O
ATOM 344 CB LEU I 23 0.811 18.740 2.343 1.00 4.86 C
ATOM 345 CG LEU I 23 0.867 18.524 0.836 1.00 12.51 C
ATOM 346 CD1 LEU I 23 -0.534 18.231 0.324 1.00 28.01 C
ATOM 347 CD2 LEU I 23 1.494 19.772 0.188 1.00 16.05 C
ATOM 348 H LEU I 23 1.962 16.407 2.730 1.00 0.00 H
ATOM 349 HA LEU I 23 2.900 19.254 2.346 1.00 0.00 H
ATOM 350 HB3 LEU I 23 0.433 19.740 2.553 1.00 0.00 H
ATOM 351 HB2 LEU I 23 0.169 17.983 2.795 1.00 0.00 H
ATOM 352 HG LEU I 23 1.503 17.664 0.628 1.00 0.00 H
ATOM 353 HD11 LEU I 23 -0.501 18.075 -0.755 1.00 0.00 H
ATOM 354 HD12 LEU I 23 -0.918 17.333 0.808 1.00 0.00 H
ATOM 355 HD13 LEU I 23 -1.187 19.073 0.549 1.00 0.00 H
ATOM 356 HD21 LEU I 23 1.542 19.636 -0.892 1.00 0.00 H
ATOM 357 HD22 LEU I 23 0.884 20.646 0.417 1.00 0.00 H
ATOM 358 HD23 LEU I 23 2.500 19.919 0.580 1.00 0.00 H
ATOM 359 N GLU I 24 2.153 20.261 4.636 1.00 11.91 N
ATOM 360 CA GLU I 24 2.106 20.934 5.939 1.00 28.44 C
ATOM 361 C GLU I 24 1.462 20.162 7.120 1.00 27.08 C
ATOM 362 O GLU I 24 2.096 20.144 8.176 1.00 40.03 O
ATOM 363 CB GLU I 24 1.452 22.327 5.745 1.00 42.99 C
ATOM 364 CG GLU I 24 1.661 23.295 6.920 1.00 51.22 C
ATOM 365 CD GLU I 24 0.841 24.556 6.665 0.00 34.20 C
ATOM 366 OE1 GLU I 24 1.068 25.265 5.648 0.00 0.00 O
ATOM 367 OE2 GLU I 24 -0.071 24.894 7.466 0.00 0.00 O1-
ATOM 368 H GLU I 24 2.099 20.918 3.871 1.00 0.00 H
ATOM 369 HA GLU I 24 3.142 21.120 6.224 1.00 0.00 H
ATOM 370 HB3 GLU I 24 0.384 22.203 5.566 1.00 0.00 H
ATOM 371 HB2 GLU I 24 1.833 22.781 4.831 1.00 0.00 H
ATOM 372 HG3 GLU I 24 2.717 23.557 6.991 1.00 0.00 H
ATOM 373 HG2 GLU I 24 1.324 22.824 7.843 1.00 0.00 H
ATOM 374 N HIS I 25 0.272 19.560 7.065 1.00 12.40 N
ATOM 375 CA HIS I 25 -0.212 18.824 8.328 1.00 8.41 C
ATOM 376 C HIS I 25 0.100 17.321 8.348 1.00 33.52 C
ATOM 377 O HIS I 25 -0.470 16.582 9.147 1.00 29.21 O
ATOM 378 CB HIS I 25 -1.714 18.952 8.586 1.00 17.26 C
ATOM 379 CG HIS I 25 -2.072 20.431 8.350 1.00 58.38 C
ATOM 380 ND1 HIS I 25 -2.461 20.897 7.048 1.00 46.25 N
ATOM 381 CD2 HIS I 25 -2.034 21.473 9.212 1.00 40.20 C
ATOM 382 CE1 HIS I 25 -2.747 22.278 7.154 1.00 43.88 C
ATOM 383 NE2 HIS I 25 -2.470 22.616 8.516 1.00 45.93 N
ATOM 384 H HIS I 25 -0.274 19.598 6.217 1.00 0.00 H
ATOM 385 HA HIS I 25 0.301 19.271 9.179 1.00 0.00 H
ATOM 386 HB3 HIS I 25 -1.927 18.688 9.622 1.00 0.00 H
ATOM 387 HB2 HIS I 25 -2.258 18.329 7.875 1.00 0.00 H
ATOM 388 HD1 HIS I 25 -2.488 20.255 6.269 1.00 0.00 H
ATOM 389 HD2 HIS I 25 -1.706 21.320 10.229 1.00 0.00 H
ATOM 390 HE1 HIS I 25 -3.096 22.825 6.290 1.00 0.00 H
ATOM 391 N GLY I 26 1.165 16.959 7.690 1.00 9.40 N
ATOM 392 CA GLY I 26 1.761 15.662 7.904 1.00 3.00 C
ATOM 393 C GLY I 26 1.033 14.588 7.096 1.00 6.20 C
ATOM 394 O GLY I 26 1.155 13.390 7.402 1.00 9.81 O
ATOM 395 H GLY I 26 1.584 17.589 7.021 1.00 0.00 H
ATOM 396 HA3 GLY I 26 1.716 15.412 8.964 1.00 0.00 H
ATOM 397 HA2 GLY I 26 2.810 15.692 7.608 1.00 0.00 H
ATOM 398 N TYR I 27 0.417 15.009 6.040 1.00 3.00 N
ATOM 399 CA TYR I 27 -0.207 14.019 5.138 1.00 3.00 C
ATOM 400 C TYR I 27 0.278 14.217 3.692 1.00 5.39 C
ATOM 401 O TYR I 27 0.430 15.349 3.251 1.00 6.99 O
ATOM 402 CB TYR I 27 -1.728 14.174 5.147 1.00 3.00 C
ATOM 403 CG TYR I 27 -2.365 13.689 6.452 1.00 11.13 C
ATOM 404 CD1 TYR I 27 -2.419 12.339 6.736 1.00 9.16 C
ATOM 405 CD2 TYR I 27 -2.862 14.619 7.343 1.00 4.25 C
ATOM 406 CE1 TYR I 27 -2.949 11.883 7.936 1.00 4.25 C
ATOM 407 CE2 TYR I 27 -3.402 14.177 8.552 1.00 8.50 C
ATOM 408 CZ TYR I 27 -3.432 12.828 8.847 1.00 24.42 C
ATOM 409 OH TYR I 27 -3.958 12.410 10.027 1.00 30.06 O
ATOM 410 H TYR I 27 0.367 15.999 5.846 1.00 0.00 H
ATOM 411 HA TYR I 27 0.055 13.014 5.470 1.00 0.00 H
ATOM 412 HB3 TYR I 27 -2.154 13.621 4.309 1.00 0.00 H
ATOM 413 HB2 TYR I 27 -1.987 15.220 4.985 1.00 0.00 H
ATOM 414 HD1 TYR I 27 -2.046 11.621 6.020 1.00 0.00 H
ATOM 415 HD2 TYR I 27 -2.829 15.671 7.099 1.00 0.00 H
ATOM 416 HE1 TYR I 27 -2.980 10.824 8.144 1.00 0.00 H
ATOM 417 HE2 TYR I 27 -3.799 14.891 9.259 1.00 0.00 H
ATOM 418 HH TYR I 27 -4.243 13.171 10.539 1.00 0.00 H
ATOM 419 N CYS I 28 0.399 13.148 2.931 1.00 9.03 N
ATOM 420 CA CYS I 28 0.723 13.237 1.492 1.00 3.96 C
ATOM 421 C CYS I 28 -0.396 13.871 0.652 1.00 5.72 C
ATOM 422 O CYS I 28 -1.591 13.794 0.995 1.00 3.00 O
ATOM 423 CB CYS I 28 1.032 11.815 0.971 1.00 3.00 C
ATOM 424 SG CYS I 28 2.424 10.986 1.765 1.00 6.81 S
ATOM 425 H CYS I 28 0.271 12.229 3.328 1.00 0.00 H
ATOM 426 HA CYS I 28 1.621 13.845 1.380 1.00 0.00 H
ATOM 427 HB3 CYS I 28 1.201 11.854 -0.105 1.00 0.00 H
ATOM 428 HB2 CYS I 28 0.141 11.194 1.069 1.00 0.00 H
ATOM 429 N GLY I 29 -0.006 14.434 -0.481 1.00 3.00 N
ATOM 430 CA GLY I 29 -1.048 15.094 -1.223 1.00 3.56 C
ATOM 431 C GLY I 29 -0.342 15.683 -2.398 1.00 14.31 C
ATOM 432 O GLY I 29 0.736 15.188 -2.710 1.00 3.00 O
ATOM 433 OXT GLY I 29 -1.011 16.353 -3.214 1.00 11.48 O1-
ATOM 434 H GLY I 29 0.962 14.380 -0.765 1.00 0.00 H
ATOM 435 HA3 GLY I 29 -1.470 15.896 -0.617 1.00 0.00 H
ATOM 436 HA2 GLY I 29 -1.769 14.353 -1.569 1.00 0.00 H
CONECT 48 309
CONECT 166 335
CONECT 255 424
CONECT 309 48
CONECT 335 166
CONECT 424 255
ENDMDL
END