Browse entries in the PDBbind-CN Database
HEADER 2MKR_COMPLEX COMPND 2MKR_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 115 PRO SER HIS SER GLY ALA ALA ILE PHE GLU LYS VAL SER SEQRES 2 A 115 GLY ILE ILE ALA ILE ASN GLU ASP VAL SER PRO ALA GLU SEQRES 3 A 115 LEU THR TRP ARG SER THR ASP GLY ASP LYS VAL HIS THR SEQRES 4 A 115 VAL VAL LEU SER THR ILE ASP LYS LEU GLN ALA THR PRO SEQRES 5 A 115 ALA SER SER GLU LYS MET MET LEU ARG LEU ILE GLY LYS SEQRES 6 A 115 VAL ASP GLU SER LYS LYS ARG LYS ASP ASN GLU GLY ASN SEQRES 7 A 115 GLU VAL VAL PRO LYS PRO GLN ARG HIS MET PHE SER PHE SEQRES 8 A 115 ASN ASN ARG THR VAL MET ASP ASN ILE LYS MET THR LEU SEQRES 9 A 115 GLN GLN ILE ILE SER ARG TYR LYS ASP ALA ASP HET ASP A 116 211 ATOM 1 N PRO A 1 2.524 15.719 15.702 1.00 0.00 N ATOM 2 CA PRO A 1 1.422 15.681 14.703 1.00 0.00 C ATOM 3 C PRO A 1 1.918 16.017 13.297 1.00 0.00 C ATOM 4 O PRO A 1 1.257 16.738 12.549 1.00 0.00 O ATOM 5 CB PRO A 1 0.360 16.682 15.151 1.00 0.00 C ATOM 6 CG PRO A 1 0.971 17.370 16.326 1.00 0.00 C ATOM 7 CD PRO A 1 2.002 16.421 16.887 1.00 0.00 C ATOM 8 HN2 PRO A 1 3.342 16.231 15.314 1.00 0.00 H ATOM 9 HN1 PRO A 1 2.811 14.752 15.956 1.00 0.00 H ATOM 10 N SER A 2 3.085 15.487 12.944 1.00 0.00 N ATOM 11 CA SER A 2 3.668 15.730 11.630 1.00 0.00 C ATOM 12 C SER A 2 3.567 14.487 10.752 1.00 0.00 C ATOM 13 O SER A 2 4.046 13.414 11.120 1.00 0.00 O ATOM 14 CB SER A 2 5.132 16.152 11.769 1.00 0.00 C ATOM 15 OG SER A 2 5.533 16.966 10.681 1.00 0.00 O ATOM 16 HG SER A 2 6.482 17.224 10.796 1.00 0.00 H ATOM 17 H SER A 2 3.594 14.884 13.622 1.00 0.00 H ATOM 18 N HIS A 3 2.941 14.639 9.590 1.00 0.00 N ATOM 19 CA HIS A 3 2.777 13.529 8.658 1.00 0.00 C ATOM 20 C HIS A 3 1.981 12.396 9.297 1.00 0.00 C ATOM 21 O HIS A 3 2.551 11.476 9.884 1.00 0.00 O ATOM 22 CB HIS A 3 4.143 13.013 8.201 1.00 0.00 C ATOM 23 CG HIS A 3 4.853 13.945 7.269 1.00 0.00 C ATOM 24 ND1 HIS A 3 4.875 15.313 7.443 1.00 0.00 N ATOM 25 CD2 HIS A 3 5.571 13.700 6.147 1.00 0.00 C ATOM 26 CE1 HIS A 3 5.574 15.869 6.469 1.00 0.00 C ATOM 27 NE2 HIS A 3 6.007 14.911 5.670 1.00 0.00 N ATOM 28 H HIS A 3 2.558 15.573 9.339 1.00 0.00 H ATOM 29 N SER A 4 0.659 12.468 9.178 1.00 0.00 N ATOM 30 CA SER A 4 -0.217 11.449 9.744 1.00 0.00 C ATOM 31 C SER A 4 -1.598 11.500 9.099 1.00 0.00 C ATOM 32 O SER A 4 -2.008 12.532 8.567 1.00 0.00 O ATOM 33 CB SER A 4 -0.341 11.635 11.257 1.00 0.00 C ATOM 34 OG SER A 4 0.915 11.944 11.838 1.00 0.00 O ATOM 35 HG SER A 4 1.550 11.206 11.660 1.00 0.00 H ATOM 36 H SER A 4 0.239 13.271 8.668 1.00 0.00 H ATOM 37 N GLY A 5 -2.311 10.379 9.149 1.00 0.00 N ATOM 38 CA GLY A 5 -3.638 10.319 8.565 1.00 0.00 C ATOM 39 C GLY A 5 -4.418 9.102 9.020 1.00 0.00 C ATOM 40 O GLY A 5 -3.835 8.062 9.330 1.00 0.00 O ATOM 41 H GLY A 5 -1.914 9.536 9.611 1.00 0.00 H ATOM 42 N ALA A 6 -5.740 9.230 9.062 1.00 0.00 N ATOM 43 CA ALA A 6 -6.603 8.133 9.483 1.00 0.00 C ATOM 44 C ALA A 6 -6.472 6.939 8.543 1.00 0.00 C ATOM 45 O ALA A 6 -6.988 6.956 7.426 1.00 0.00 O ATOM 46 CB ALA A 6 -8.050 8.597 9.552 1.00 0.00 C ATOM 47 H ALA A 6 -6.170 10.136 8.787 1.00 0.00 H ATOM 48 N ALA A 7 -5.778 5.903 9.005 1.00 0.00 N ATOM 49 CA ALA A 7 -5.580 4.700 8.206 1.00 0.00 C ATOM 50 C ALA A 7 -6.132 3.471 8.922 1.00 0.00 C ATOM 51 O ALA A 7 -5.780 3.200 10.070 1.00 0.00 O ATOM 52 CB ALA A 7 -4.103 4.512 7.894 1.00 0.00 C ATOM 53 H ALA A 7 -5.367 5.952 9.959 1.00 0.00 H ATOM 54 N ILE A 8 -6.999 2.733 8.237 1.00 0.00 N ATOM 55 CA ILE A 8 -7.599 1.534 8.809 1.00 0.00 C ATOM 56 C ILE A 8 -6.968 0.273 8.230 1.00 0.00 C ATOM 57 O ILE A 8 -7.151 -0.042 7.054 1.00 0.00 O ATOM 58 CB ILE A 8 -9.119 1.494 8.562 1.00 0.00 C ATOM 59 CG1 ILE A 8 -9.757 2.825 8.966 1.00 0.00 C ATOM 60 CG2 ILE A 8 -9.752 0.341 9.328 1.00 0.00 C ATOM 61 CD1 ILE A 8 -11.259 2.858 8.784 1.00 0.00 C ATOM 62 H ILE A 8 -7.256 3.017 7.270 1.00 0.00 H ATOM 63 N PHE A 9 -6.226 -0.447 9.065 1.00 0.00 N ATOM 64 CA PHE A 9 -5.567 -1.676 8.638 1.00 0.00 C ATOM 65 C PHE A 9 -6.221 -2.894 9.281 1.00 0.00 C ATOM 66 O PHE A 9 -6.503 -2.900 10.479 1.00 0.00 O ATOM 67 CB PHE A 9 -4.080 -1.633 8.992 1.00 0.00 C ATOM 68 CG PHE A 9 -3.311 -2.826 8.501 1.00 0.00 C ATOM 69 CD1 PHE A 9 -3.378 -3.209 7.171 1.00 0.00 C ATOM 70 CD2 PHE A 9 -2.523 -3.564 9.368 1.00 0.00 C ATOM 71 CE1 PHE A 9 -2.672 -4.306 6.715 1.00 0.00 C ATOM 72 CE2 PHE A 9 -1.814 -4.663 8.919 1.00 0.00 C ATOM 73 CZ PHE A 9 -1.889 -5.034 7.590 1.00 0.00 C ATOM 74 H PHE A 9 -6.112 -0.126 10.048 1.00 0.00 H ATOM 75 N GLU A 10 -6.459 -3.925 8.477 1.00 0.00 N ATOM 76 CA GLU A 10 -7.079 -5.151 8.965 1.00 0.00 C ATOM 77 C GLU A 10 -8.444 -4.865 9.584 1.00 0.00 C ATOM 78 O GLU A 10 -8.787 -5.402 10.638 1.00 0.00 O ATOM 79 CB GLU A 10 -6.166 -5.835 9.986 1.00 0.00 C ATOM 80 CG GLU A 10 -5.853 -7.279 9.637 1.00 0.00 C ATOM 81 CD GLU A 10 -5.147 -8.012 10.761 1.00 0.00 C ATOM 82 OE1 GLU A 10 -5.823 -8.387 11.742 1.00 0.00 O ATOM 83 OE2 GLU A 10 -3.918 -8.209 10.660 1.00 0.00 O ATOM 84 H GLU A 10 -6.196 -3.855 7.473 1.00 0.00 H ATOM 85 N LYS A 11 -9.220 -4.019 8.918 1.00 0.00 N ATOM 86 CA LYS A 11 -10.551 -3.660 9.396 1.00 0.00 C ATOM 87 C LYS A 11 -10.487 -3.047 10.792 1.00 0.00 C ATOM 88 O LYS A 11 -11.423 -3.176 11.580 1.00 0.00 O ATOM 89 CB LYS A 11 -11.459 -4.891 9.409 1.00 0.00 C ATOM 90 CG LYS A 11 -12.193 -5.120 8.098 1.00 0.00 C ATOM 91 CD LYS A 11 -11.463 -6.123 7.219 1.00 0.00 C ATOM 92 CE LYS A 11 -11.763 -7.553 7.637 1.00 0.00 C ATOM 93 NZ LYS A 11 -13.004 -8.070 6.997 1.00 0.00 N ATOM 94 HZ1 LYS A 11 -13.810 -7.473 7.274 1.00 0.00 H ATOM 95 HZ2 LYS A 11 -12.894 -8.049 5.963 1.00 0.00 H ATOM 96 HZ3 LYS A 11 -13.172 -9.048 7.309 1.00 0.00 H ATOM 97 H LYS A 11 -8.870 -3.601 8.032 1.00 0.00 H ATOM 98 N VAL A 12 -9.377 -2.380 11.091 1.00 0.00 N ATOM 99 CA VAL A 12 -9.194 -1.746 12.392 1.00 0.00 C ATOM 100 C VAL A 12 -9.031 -0.238 12.248 1.00 0.00 C ATOM 101 O VAL A 12 -8.145 0.238 11.538 1.00 0.00 O ATOM 102 CB VAL A 12 -7.971 -2.323 13.132 1.00 0.00 C ATOM 103 CG1 VAL A 12 -7.782 -1.643 14.480 1.00 0.00 C ATOM 104 CG2 VAL A 12 -8.120 -3.825 13.305 1.00 0.00 C ATOM 105 H VAL A 12 -8.621 -2.308 10.381 1.00 0.00 H ATOM 106 N SER A 13 -9.892 0.508 12.930 1.00 0.00 N ATOM 107 CA SER A 13 -9.849 1.965 12.882 1.00 0.00 C ATOM 108 C SER A 13 -8.660 2.500 13.674 1.00 0.00 C ATOM 109 O SER A 13 -8.626 2.406 14.901 1.00 0.00 O ATOM 110 CB SER A 13 -11.149 2.553 13.433 1.00 0.00 C ATOM 111 OG SER A 13 -12.166 2.555 12.446 1.00 0.00 O ATOM 112 HG SER A 13 -12.994 2.940 12.828 1.00 0.00 H ATOM 113 H SER A 13 -10.616 0.041 13.513 1.00 0.00 H ATOM 114 N GLY A 14 -7.687 3.061 12.964 1.00 0.00 N ATOM 115 CA GLY A 14 -6.511 3.602 13.618 1.00 0.00 C ATOM 116 C GLY A 14 -5.881 4.737 12.835 1.00 0.00 C ATOM 117 O GLY A 14 -6.275 5.012 11.702 1.00 0.00 O ATOM 118 H GLY A 14 -7.770 3.113 11.929 1.00 0.00 H ATOM 119 N ILE A 15 -4.899 5.396 13.440 1.00 0.00 N ATOM 120 CA ILE A 15 -4.212 6.507 12.792 1.00 0.00 C ATOM 121 C ILE A 15 -2.779 6.129 12.434 1.00 0.00 C ATOM 122 O ILE A 15 -2.090 5.465 13.209 1.00 0.00 O ATOM 123 CB ILE A 15 -4.190 7.759 13.691 1.00 0.00 C ATOM 124 CG1 ILE A 15 -5.574 8.007 14.296 1.00 0.00 C ATOM 125 CG2 ILE A 15 -3.727 8.972 12.899 1.00 0.00 C ATOM 126 CD1 ILE A 15 -6.669 8.153 13.262 1.00 0.00 C ATOM 127 H ILE A 15 -4.613 5.113 14.399 1.00 0.00 H ATOM 128 N ILE A 16 -2.335 6.556 11.257 1.00 0.00 N ATOM 129 CA ILE A 16 -0.983 6.259 10.800 1.00 0.00 C ATOM 130 C ILE A 16 -0.063 7.463 10.996 1.00 0.00 C ATOM 131 O ILE A 16 -0.510 8.610 10.968 1.00 0.00 O ATOM 132 CB ILE A 16 -0.976 5.823 9.313 1.00 0.00 C ATOM 133 CG1 ILE A 16 0.091 4.753 9.079 1.00 0.00 C ATOM 134 CG2 ILE A 16 -0.751 7.012 8.386 1.00 0.00 C ATOM 135 CD1 ILE A 16 -0.354 3.651 8.142 1.00 0.00 C ATOM 136 H ILE A 16 -2.966 7.115 10.648 1.00 0.00 H ATOM 137 N ALA A 17 1.223 7.195 11.197 1.00 0.00 N ATOM 138 CA ALA A 17 2.201 8.257 11.398 1.00 0.00 C ATOM 139 C ALA A 17 3.505 7.949 10.670 1.00 0.00 C ATOM 140 O ALA A 17 4.172 6.957 10.964 1.00 0.00 O ATOM 141 CB ALA A 17 2.460 8.461 12.883 1.00 0.00 C ATOM 142 H ALA A 17 1.539 6.204 11.211 1.00 0.00 H ATOM 143 N ILE A 18 3.862 8.806 9.720 1.00 0.00 N ATOM 144 CA ILE A 18 5.087 8.625 8.950 1.00 0.00 C ATOM 145 C ILE A 18 6.267 9.313 9.628 1.00 0.00 C ATOM 146 O ILE A 18 6.160 10.456 10.073 1.00 0.00 O ATOM 147 CB ILE A 18 4.938 9.176 7.519 1.00 0.00 C ATOM 148 CG1 ILE A 18 3.649 8.658 6.881 1.00 0.00 C ATOM 149 CG2 ILE A 18 6.146 8.793 6.676 1.00 0.00 C ATOM 150 CD1 ILE A 18 3.430 9.158 5.469 1.00 0.00 C ATOM 151 H ILE A 18 3.253 9.625 9.521 1.00 0.00 H ATOM 152 N ASN A 19 7.391 8.609 9.703 1.00 0.00 N ATOM 153 CA ASN A 19 8.592 9.151 10.328 1.00 0.00 C ATOM 154 C ASN A 19 9.717 9.296 9.308 1.00 0.00 C ATOM 155 O ASN A 19 10.328 8.308 8.899 1.00 0.00 O ATOM 156 CB ASN A 19 9.044 8.252 11.479 1.00 0.00 C ATOM 157 CG ASN A 19 8.040 8.217 12.614 1.00 0.00 C ATOM 158 OD1 ASN A 19 7.605 9.259 13.106 1.00 0.00 O ATOM 159 ND2 ASN A 19 7.666 7.015 13.037 1.00 0.00 N ATOM 160 HD22 ASN A 19 8.060 6.161 12.592 1.00 0.00 H ATOM 161 HD21 ASN A 19 6.980 6.927 13.813 1.00 0.00 H ATOM 162 H ASN A 19 7.415 7.648 9.306 1.00 0.00 H ATOM 163 N GLU A 20 9.986 10.532 8.903 1.00 0.00 N ATOM 164 CA GLU A 20 11.039 10.806 7.931 1.00 0.00 C ATOM 165 C GLU A 20 12.318 11.258 8.629 1.00 0.00 C ATOM 166 O GLU A 20 13.088 12.048 8.083 1.00 0.00 O ATOM 167 CB GLU A 20 10.580 11.876 6.939 1.00 0.00 C ATOM 168 CG GLU A 20 9.790 11.319 5.766 1.00 0.00 C ATOM 169 CD GLU A 20 10.003 12.111 4.491 1.00 0.00 C ATOM 170 OE1 GLU A 20 9.618 13.299 4.459 1.00 0.00 O ATOM 171 OE2 GLU A 20 10.554 11.544 3.524 1.00 0.00 O ATOM 172 H GLU A 20 9.433 11.324 9.288 1.00 0.00 H ATOM 173 N ASP A 21 12.537 10.751 9.838 1.00 0.00 N ATOM 174 CA ASP A 21 13.722 11.103 10.610 1.00 0.00 C ATOM 175 C ASP A 21 14.939 10.322 10.125 1.00 0.00 C ATOM 176 O ASP A 21 16.068 10.809 10.191 1.00 0.00 O ATOM 177 CB ASP A 21 13.487 10.831 12.097 1.00 0.00 C ATOM 178 CG ASP A 21 12.993 9.421 12.356 1.00 0.00 C ATOM 179 OD1 ASP A 21 13.711 8.465 11.996 1.00 0.00 O ATOM 180 OD2 ASP A 21 11.887 9.273 12.918 1.00 0.00 O ATOM 181 H ASP A 21 11.846 10.087 10.243 1.00 0.00 H ATOM 182 N VAL A 22 14.702 9.108 9.637 1.00 0.00 N ATOM 183 CA VAL A 22 15.780 8.261 9.141 1.00 0.00 C ATOM 184 C VAL A 22 15.679 8.082 7.625 1.00 0.00 C ATOM 185 O VAL A 22 14.668 8.432 7.017 1.00 0.00 O ATOM 186 CB VAL A 22 15.776 6.884 9.843 1.00 0.00 C ATOM 187 CG1 VAL A 22 14.721 5.961 9.248 1.00 0.00 C ATOM 188 CG2 VAL A 22 17.156 6.247 9.779 1.00 0.00 C ATOM 189 H VAL A 22 13.724 8.754 9.608 1.00 0.00 H ATOM 190 N SER A 23 16.736 7.546 7.019 1.00 0.00 N ATOM 191 CA SER A 23 16.766 7.335 5.573 1.00 0.00 C ATOM 192 C SER A 23 15.546 6.546 5.092 1.00 0.00 C ATOM 193 O SER A 23 14.697 7.084 4.381 1.00 0.00 O ATOM 194 CB SER A 23 18.054 6.616 5.165 1.00 0.00 C ATOM 195 OG SER A 23 19.072 7.542 4.828 1.00 0.00 O ATOM 196 HG SER A 23 19.891 7.050 4.569 1.00 0.00 H ATOM 197 H SER A 23 17.561 7.270 7.589 1.00 0.00 H ATOM 198 N PRO A 24 15.438 5.258 5.468 1.00 0.00 N ATOM 199 CA PRO A 24 14.310 4.410 5.060 1.00 0.00 C ATOM 200 C PRO A 24 12.984 4.853 5.674 1.00 0.00 C ATOM 201 O PRO A 24 11.921 4.369 5.287 1.00 0.00 O ATOM 202 CB PRO A 24 14.698 3.022 5.577 1.00 0.00 C ATOM 203 CG PRO A 24 15.645 3.284 6.696 1.00 0.00 C ATOM 204 CD PRO A 24 16.399 4.526 6.312 1.00 0.00 C ATOM 205 N ALA A 25 13.049 5.773 6.633 1.00 0.00 N ATOM 206 CA ALA A 25 11.848 6.270 7.294 1.00 0.00 C ATOM 207 C ALA A 25 11.114 5.143 8.013 1.00 0.00 C ATOM 208 O ALA A 25 11.619 4.024 8.109 1.00 0.00 O ATOM 209 CB ALA A 25 10.929 6.941 6.284 1.00 0.00 C ATOM 210 H ALA A 25 13.977 6.146 6.918 1.00 0.00 H ATOM 211 N GLU A 26 9.922 5.443 8.519 1.00 0.00 N ATOM 212 CA GLU A 26 9.124 4.450 9.229 1.00 0.00 C ATOM 213 C GLU A 26 7.666 4.888 9.331 1.00 0.00 C ATOM 214 O GLU A 26 7.371 6.019 9.716 1.00 0.00 O ATOM 215 CB GLU A 26 9.697 4.213 10.628 1.00 0.00 C ATOM 216 CG GLU A 26 10.733 3.102 10.680 1.00 0.00 C ATOM 217 CD GLU A 26 10.776 2.408 12.027 1.00 0.00 C ATOM 218 OE1 GLU A 26 10.954 3.104 13.048 1.00 0.00 O ATOM 219 OE2 GLU A 26 10.630 1.168 12.060 1.00 0.00 O ATOM 220 H GLU A 26 9.550 6.408 8.406 1.00 0.00 H ATOM 221 N LEU A 27 6.759 3.980 8.987 1.00 0.00 N ATOM 222 CA LEU A 27 5.330 4.263 9.041 1.00 0.00 C ATOM 223 C LEU A 27 4.674 3.492 10.183 1.00 0.00 C ATOM 224 O LEU A 27 4.535 2.270 10.121 1.00 0.00 O ATOM 225 CB LEU A 27 4.671 3.895 7.709 1.00 0.00 C ATOM 226 CG LEU A 27 3.145 3.992 7.691 1.00 0.00 C ATOM 227 CD1 LEU A 27 2.646 4.271 6.282 1.00 0.00 C ATOM 228 CD2 LEU A 27 2.526 2.714 8.239 1.00 0.00 C ATOM 229 H LEU A 27 7.077 3.042 8.671 1.00 0.00 H ATOM 230 N THR A 28 4.278 4.213 11.228 1.00 0.00 N ATOM 231 CA THR A 28 3.643 3.594 12.386 1.00 0.00 C ATOM 232 C THR A 28 2.124 3.707 12.306 1.00 0.00 C ATOM 233 O THR A 28 1.589 4.714 11.841 1.00 0.00 O ATOM 234 CB THR A 28 4.146 4.243 13.676 1.00 0.00 C ATOM 235 OG1 THR A 28 5.525 4.553 13.576 1.00 0.00 O ATOM 236 CG2 THR A 28 3.958 3.371 14.898 1.00 0.00 C ATOM 237 HG1 THR A 28 5.830 4.971 14.420 1.00 0.00 H ATOM 238 H THR A 28 4.425 5.243 11.219 1.00 0.00 H ATOM 239 N TRP A 29 1.435 2.668 12.765 1.00 0.00 N ATOM 240 CA TRP A 29 -0.023 2.646 12.750 1.00 0.00 C ATOM 241 C TRP A 29 -0.570 2.174 14.095 1.00 0.00 C ATOM 242 O TRP A 29 -0.378 1.022 14.485 1.00 0.00 O ATOM 243 CB TRP A 29 -0.528 1.737 11.624 1.00 0.00 C ATOM 244 CG TRP A 29 -2.005 1.478 11.673 1.00 0.00 C ATOM 245 CD1 TRP A 29 -3.004 2.374 11.425 1.00 0.00 C ATOM 246 CD2 TRP A 29 -2.646 0.239 11.993 1.00 0.00 C ATOM 247 NE1 TRP A 29 -4.228 1.767 11.570 1.00 0.00 N ATOM 248 CE2 TRP A 29 -4.035 0.456 11.918 1.00 0.00 C ATOM 249 CE3 TRP A 29 -2.181 -1.035 12.334 1.00 0.00 C ATOM 250 CZ2 TRP A 29 -4.961 -0.552 12.173 1.00 0.00 C ATOM 251 CZ3 TRP A 29 -3.102 -2.034 12.586 1.00 0.00 C ATOM 252 CH2 TRP A 29 -4.478 -1.788 12.504 1.00 0.00 C ATOM 253 HE1 TRP A 29 -5.151 2.228 11.437 1.00 0.00 H ATOM 254 H TRP A 29 1.949 1.848 13.145 1.00 0.00 H ATOM 255 N ARG A 30 -1.251 3.072 14.799 1.00 0.00 N ATOM 256 CA ARG A 30 -1.826 2.748 16.100 1.00 0.00 C ATOM 257 C ARG A 30 -3.349 2.807 16.051 1.00 0.00 C ATOM 258 O ARG A 30 -3.926 3.704 15.438 1.00 0.00 O ATOM 259 CB ARG A 30 -1.301 3.711 17.167 1.00 0.00 C ATOM 260 CG ARG A 30 -1.688 5.160 16.922 1.00 0.00 C ATOM 261 CD ARG A 30 -1.460 6.014 18.159 1.00 0.00 C ATOM 262 NE ARG A 30 -1.862 7.402 17.948 1.00 0.00 N ATOM 263 CZ ARG A 30 -1.124 8.296 17.293 1.00 0.00 C ATOM 264 NH1 ARG A 30 0.052 7.951 16.783 1.00 0.00 N ATOM 265 NH2 ARG A 30 -1.564 9.538 17.146 1.00 0.00 N ATOM 266 HE ARG A 30 -2.778 7.710 18.332 1.00 0.00 H ATOM 267 HH12 ARG A 30 0.624 8.654 16.272 1.00 0.00 H ATOM 268 HH11 ARG A 30 0.402 6.978 16.894 1.00 0.00 H ATOM 269 HH22 ARG A 30 -0.988 10.237 16.634 1.00 0.00 H ATOM 270 HH21 ARG A 30 -2.485 9.814 17.542 1.00 0.00 H ATOM 271 H ARG A 30 -1.377 4.029 14.413 1.00 0.00 H ATOM 272 N SER A 31 -3.994 1.844 16.703 1.00 0.00 N ATOM 273 CA SER A 31 -5.451 1.786 16.734 1.00 0.00 C ATOM 274 C SER A 31 -6.034 3.057 17.345 1.00 0.00 C ATOM 275 O SER A 31 -5.443 3.653 18.245 1.00 0.00 O ATOM 276 CB SER A 31 -5.917 0.564 17.528 1.00 0.00 C ATOM 277 OG SER A 31 -5.326 0.536 18.816 1.00 0.00 O ATOM 278 HG SER A 31 -5.644 -0.263 19.307 1.00 0.00 H ATOM 279 H SER A 31 -3.446 1.115 17.203 1.00 0.00 H ATOM 280 N THR A 32 -7.197 3.466 16.848 1.00 0.00 N ATOM 281 CA THR A 32 -7.861 4.667 17.344 1.00 0.00 C ATOM 282 C THR A 32 -8.165 4.545 18.834 1.00 0.00 C ATOM 283 O THR A 32 -7.991 5.499 19.593 1.00 0.00 O ATOM 284 CB THR A 32 -9.154 4.917 16.567 1.00 0.00 C ATOM 285 OG1 THR A 32 -9.760 6.129 16.979 1.00 0.00 O ATOM 286 CG2 THR A 32 -10.175 3.813 16.733 1.00 0.00 C ATOM 287 HG1 THR A 32 -10.594 6.271 16.465 1.00 0.00 H ATOM 288 H THR A 32 -7.645 2.917 16.087 1.00 0.00 H ATOM 289 N ASP A 33 -8.619 3.366 19.246 1.00 0.00 N ATOM 290 CA ASP A 33 -8.948 3.120 20.645 1.00 0.00 C ATOM 291 C ASP A 33 -7.683 3.016 21.491 1.00 0.00 C ATOM 292 O ASP A 33 -7.495 3.776 22.441 1.00 0.00 O ATOM 293 CB ASP A 33 -9.772 1.838 20.779 1.00 0.00 C ATOM 294 CG ASP A 33 -10.718 1.879 21.962 1.00 0.00 C ATOM 295 OD1 ASP A 33 -11.760 2.561 21.866 1.00 0.00 O ATOM 296 OD2 ASP A 33 -10.416 1.231 22.986 1.00 0.00 O ATOM 297 H ASP A 33 -8.743 2.600 18.554 1.00 0.00 H ATOM 298 N GLY A 34 -6.818 2.070 21.139 1.00 0.00 N ATOM 299 CA GLY A 34 -5.582 1.883 21.876 1.00 0.00 C ATOM 300 C GLY A 34 -5.408 0.458 22.365 1.00 0.00 C ATOM 301 O GLY A 34 -5.848 0.113 23.461 1.00 0.00 O ATOM 302 H GLY A 34 -7.030 1.457 20.326 1.00 0.00 H ATOM 303 N ASP A 35 -4.764 -0.370 21.549 1.00 0.00 N ATOM 304 CA ASP A 35 -4.533 -1.766 21.903 1.00 0.00 C ATOM 305 C ASP A 35 -3.709 -2.471 20.830 1.00 0.00 C ATOM 306 O ASP A 35 -2.826 -3.270 21.138 1.00 0.00 O ATOM 307 CB ASP A 35 -5.866 -2.491 22.098 1.00 0.00 C ATOM 308 CG ASP A 35 -6.711 -2.498 20.840 1.00 0.00 C ATOM 309 OD1 ASP A 35 -6.713 -1.476 20.121 1.00 0.00 O ATOM 310 OD2 ASP A 35 -7.370 -3.524 20.572 1.00 0.00 O ATOM 311 H ASP A 35 -4.416 -0.014 20.636 1.00 0.00 H ATOM 312 N LYS A 36 -4.005 -2.170 19.570 1.00 0.00 N ATOM 313 CA LYS A 36 -3.292 -2.776 18.451 1.00 0.00 C ATOM 314 C LYS A 36 -2.492 -1.729 17.683 1.00 0.00 C ATOM 315 O LYS A 36 -3.010 -0.667 17.339 1.00 0.00 O ATOM 316 CB LYS A 36 -4.276 -3.475 17.511 1.00 0.00 C ATOM 317 CG LYS A 36 -3.758 -4.794 16.960 1.00 0.00 C ATOM 318 CD LYS A 36 -3.782 -5.887 18.017 1.00 0.00 C ATOM 319 CE LYS A 36 -3.633 -7.266 17.395 1.00 0.00 C ATOM 320 NZ LYS A 36 -4.954 -7.894 17.115 1.00 0.00 N ATOM 321 HZ1 LYS A 36 -5.485 -7.992 18.004 1.00 0.00 H ATOM 322 HZ2 LYS A 36 -5.489 -7.294 16.455 1.00 0.00 H ATOM 323 HZ3 LYS A 36 -4.808 -8.833 16.692 1.00 0.00 H ATOM 324 H LYS A 36 -4.764 -1.485 19.377 1.00 0.00 H ATOM 325 N VAL A 37 -1.226 -2.037 17.418 1.00 0.00 N ATOM 326 CA VAL A 37 -0.354 -1.123 16.690 1.00 0.00 C ATOM 327 C VAL A 37 0.677 -1.888 15.866 1.00 0.00 C ATOM 328 O VAL A 37 1.274 -2.855 16.342 1.00 0.00 O ATOM 329 CB VAL A 37 0.375 -0.160 17.648 1.00 0.00 C ATOM 330 CG1 VAL A 37 1.268 -0.930 18.609 1.00 0.00 C ATOM 331 CG2 VAL A 37 1.181 0.867 16.866 1.00 0.00 C ATOM 332 H VAL A 37 -0.849 -2.952 17.738 1.00 0.00 H ATOM 333 N HIS A 38 0.882 -1.450 14.628 1.00 0.00 N ATOM 334 CA HIS A 38 1.842 -2.094 13.738 1.00 0.00 C ATOM 335 C HIS A 38 2.791 -1.068 13.127 1.00 0.00 C ATOM 336 O HIS A 38 2.419 0.085 12.909 1.00 0.00 O ATOM 337 CB HIS A 38 1.110 -2.852 12.629 1.00 0.00 C ATOM 338 CG HIS A 38 1.994 -3.780 11.855 1.00 0.00 C ATOM 339 ND1 HIS A 38 2.503 -4.949 12.382 1.00 0.00 N ATOM 340 CD2 HIS A 38 2.459 -3.709 10.586 1.00 0.00 C ATOM 341 CE1 HIS A 38 3.243 -5.555 11.471 1.00 0.00 C ATOM 342 NE2 HIS A 38 3.232 -4.823 10.372 1.00 0.00 N ATOM 343 H HIS A 38 0.345 -0.628 14.285 1.00 0.00 H ATOM 344 N THR A 39 4.020 -1.496 12.854 1.00 0.00 N ATOM 345 CA THR A 39 5.023 -0.614 12.268 1.00 0.00 C ATOM 346 C THR A 39 5.643 -1.244 11.025 1.00 0.00 C ATOM 347 O THR A 39 6.132 -2.373 11.066 1.00 0.00 O ATOM 348 CB THR A 39 6.115 -0.299 13.292 1.00 0.00 C ATOM 349 OG1 THR A 39 5.592 -0.329 14.608 1.00 0.00 O ATOM 350 CG2 THR A 39 6.758 1.055 13.084 1.00 0.00 C ATOM 351 HG1 THR A 39 6.314 -0.123 15.253 1.00 0.00 H ATOM 352 H THR A 39 4.272 -2.483 13.063 1.00 0.00 H ATOM 353 N VAL A 40 5.618 -0.506 9.919 1.00 0.00 N ATOM 354 CA VAL A 40 6.178 -0.991 8.664 1.00 0.00 C ATOM 355 C VAL A 40 6.941 0.116 7.942 1.00 0.00 C ATOM 356 O VAL A 40 6.397 1.186 7.673 1.00 0.00 O ATOM 357 CB VAL A 40 5.077 -1.539 7.733 1.00 0.00 C ATOM 358 CG1 VAL A 40 4.067 -0.452 7.398 1.00 0.00 C ATOM 359 CG2 VAL A 40 5.685 -2.121 6.465 1.00 0.00 C ATOM 360 H VAL A 40 5.188 0.441 9.950 1.00 0.00 H ATOM 361 N VAL A 41 8.206 -0.150 7.632 1.00 0.00 N ATOM 362 CA VAL A 41 9.045 0.824 6.943 1.00 0.00 C ATOM 363 C VAL A 41 8.515 1.110 5.541 1.00 0.00 C ATOM 364 O VAL A 41 8.060 0.205 4.842 1.00 0.00 O ATOM 365 CB VAL A 41 10.505 0.338 6.846 1.00 0.00 C ATOM 366 CG1 VAL A 41 10.593 -0.944 6.031 1.00 0.00 C ATOM 367 CG2 VAL A 41 11.390 1.421 6.247 1.00 0.00 C ATOM 368 H VAL A 41 8.607 -1.075 7.887 1.00 0.00 H ATOM 369 N LEU A 42 8.576 2.375 5.138 1.00 0.00 N ATOM 370 CA LEU A 42 8.102 2.781 3.820 1.00 0.00 C ATOM 371 C LEU A 42 9.144 2.482 2.745 1.00 0.00 C ATOM 372 O LEU A 42 8.804 2.261 1.583 1.00 0.00 O ATOM 373 CB LEU A 42 7.763 4.273 3.815 1.00 0.00 C ATOM 374 CG LEU A 42 6.538 4.662 4.645 1.00 0.00 C ATOM 375 CD1 LEU A 42 6.243 6.146 4.497 1.00 0.00 C ATOM 376 CD2 LEU A 42 5.331 3.831 4.233 1.00 0.00 C ATOM 377 H LEU A 42 8.971 3.093 5.778 1.00 0.00 H ATOM 378 N SER A 43 10.414 2.478 3.140 1.00 0.00 N ATOM 379 CA SER A 43 11.505 2.208 2.209 1.00 0.00 C ATOM 380 C SER A 43 11.302 0.874 1.496 1.00 0.00 C ATOM 381 O SER A 43 11.674 0.718 0.333 1.00 0.00 O ATOM 382 CB SER A 43 12.844 2.205 2.949 1.00 0.00 C ATOM 383 OG SER A 43 13.894 2.651 2.107 1.00 0.00 O ATOM 384 HG SER A 43 14.747 2.639 2.610 1.00 0.00 H ATOM 385 H SER A 43 10.635 2.672 4.137 1.00 0.00 H ATOM 386 N THR A 44 10.712 -0.086 2.201 1.00 0.00 N ATOM 387 CA THR A 44 10.461 -1.406 1.634 1.00 0.00 C ATOM 388 C THR A 44 9.537 -1.315 0.424 1.00 0.00 C ATOM 389 O THR A 44 9.605 -2.142 -0.485 1.00 0.00 O ATOM 390 CB THR A 44 9.850 -2.330 2.688 1.00 0.00 C ATOM 391 OG1 THR A 44 8.820 -1.668 3.400 1.00 0.00 O ATOM 392 CG2 THR A 44 10.858 -2.833 3.700 1.00 0.00 C ATOM 393 HG1 THR A 44 9.193 -0.870 3.852 1.00 0.00 H ATOM 394 H THR A 44 10.422 0.109 3.181 1.00 0.00 H ATOM 395 N ILE A 45 8.672 -0.305 0.418 1.00 0.00 N ATOM 396 CA ILE A 45 7.735 -0.109 -0.682 1.00 0.00 C ATOM 397 C ILE A 45 8.474 0.122 -1.996 1.00 0.00 C ATOM 398 O ILE A 45 9.602 0.614 -2.008 1.00 0.00 O ATOM 399 CB ILE A 45 6.795 1.084 -0.416 1.00 0.00 C ATOM 400 CG1 ILE A 45 6.130 0.944 0.955 1.00 0.00 C ATOM 401 CG2 ILE A 45 5.743 1.187 -1.511 1.00 0.00 C ATOM 402 CD1 ILE A 45 5.361 -0.348 1.124 1.00 0.00 C ATOM 403 H ILE A 45 8.664 0.361 1.217 1.00 0.00 H ATOM 404 N ASP A 46 7.830 -0.238 -3.101 1.00 0.00 N ATOM 405 CA ASP A 46 8.425 -0.071 -4.422 1.00 0.00 C ATOM 406 C ASP A 46 7.514 0.745 -5.333 1.00 0.00 C ATOM 407 O ASP A 46 7.971 1.637 -6.048 1.00 0.00 O ATOM 408 CB ASP A 46 8.706 -1.435 -5.054 1.00 0.00 C ATOM 409 CG ASP A 46 9.760 -1.363 -6.142 1.00 0.00 C ATOM 410 OD1 ASP A 46 9.960 -0.265 -6.703 1.00 0.00 O ATOM 411 OD2 ASP A 46 10.386 -2.404 -6.432 1.00 0.00 O ATOM 412 H ASP A 46 6.878 -0.649 -3.022 1.00 0.00 H ATOM 413 N LYS A 47 6.222 0.432 -5.303 1.00 0.00 N ATOM 414 CA LYS A 47 5.246 1.134 -6.126 1.00 0.00 C ATOM 415 C LYS A 47 4.059 1.592 -5.281 1.00 0.00 C ATOM 416 O LYS A 47 3.839 1.090 -4.178 1.00 0.00 O ATOM 417 CB LYS A 47 4.784 0.225 -7.276 1.00 0.00 C ATOM 418 CG LYS A 47 3.294 0.299 -7.578 1.00 0.00 C ATOM 419 CD LYS A 47 2.921 -0.577 -8.763 1.00 0.00 C ATOM 420 CE LYS A 47 1.418 -0.789 -8.849 1.00 0.00 C ATOM 421 NZ LYS A 47 0.766 0.210 -9.739 1.00 0.00 N ATOM 422 HZ1 LYS A 47 0.940 1.167 -9.370 1.00 0.00 H ATOM 423 HZ2 LYS A 47 1.162 0.129 -10.697 1.00 0.00 H ATOM 424 HZ3 LYS A 47 -0.258 0.029 -9.769 1.00 0.00 H ATOM 425 H LYS A 47 5.900 -0.333 -4.676 1.00 0.00 H ATOM 426 N LEU A 48 3.298 2.547 -5.806 1.00 0.00 N ATOM 427 CA LEU A 48 2.135 3.073 -5.102 1.00 0.00 C ATOM 428 C LEU A 48 0.888 2.998 -5.978 1.00 0.00 C ATOM 429 O LEU A 48 0.920 3.364 -7.153 1.00 0.00 O ATOM 430 CB LEU A 48 2.384 4.520 -4.672 1.00 0.00 C ATOM 431 CG LEU A 48 3.069 4.683 -3.314 1.00 0.00 C ATOM 432 CD1 LEU A 48 4.032 5.860 -3.339 1.00 0.00 C ATOM 433 CD2 LEU A 48 2.033 4.864 -2.215 1.00 0.00 C ATOM 434 H LEU A 48 3.538 2.929 -6.743 1.00 0.00 H ATOM 435 N GLN A 49 -0.208 2.521 -5.399 1.00 0.00 N ATOM 436 CA GLN A 49 -1.466 2.398 -6.126 1.00 0.00 C ATOM 437 C GLN A 49 -2.655 2.493 -5.176 1.00 0.00 C ATOM 438 O GLN A 49 -2.616 1.967 -4.063 1.00 0.00 O ATOM 439 CB GLN A 49 -1.511 1.072 -6.888 1.00 0.00 C ATOM 440 CG GLN A 49 -2.529 1.053 -8.017 1.00 0.00 C ATOM 441 CD GLN A 49 -2.052 1.806 -9.244 1.00 0.00 C ATOM 442 OE1 GLN A 49 -1.462 2.881 -9.137 1.00 0.00 O ATOM 443 NE2 GLN A 49 -2.308 1.243 -10.419 1.00 0.00 N ATOM 444 HE22 GLN A 49 -2.810 0.333 -10.461 1.00 0.00 H ATOM 445 HE21 GLN A 49 -2.007 1.712 -11.297 1.00 0.00 H ATOM 446 H GLN A 49 -0.168 2.228 -4.402 1.00 0.00 H ATOM 447 N ALA A 50 -3.711 3.166 -5.621 1.00 0.00 N ATOM 448 CA ALA A 50 -4.910 3.329 -4.809 1.00 0.00 C ATOM 449 C ALA A 50 -6.162 3.364 -5.679 1.00 0.00 C ATOM 450 O ALA A 50 -6.079 3.498 -6.899 1.00 0.00 O ATOM 451 CB ALA A 50 -4.811 4.596 -3.973 1.00 0.00 C ATOM 452 H ALA A 50 -3.681 3.587 -6.572 1.00 0.00 H ATOM 453 N THR A 51 -7.322 3.242 -5.041 1.00 0.00 N ATOM 454 CA THR A 51 -8.593 3.260 -5.756 1.00 0.00 C ATOM 455 C THR A 51 -8.931 4.671 -6.231 1.00 0.00 C ATOM 456 O THR A 51 -8.488 5.656 -5.641 1.00 0.00 O ATOM 457 CB THR A 51 -9.713 2.729 -4.860 1.00 0.00 C ATOM 458 OG1 THR A 51 -10.056 3.681 -3.868 1.00 0.00 O ATOM 459 CG2 THR A 51 -9.354 1.440 -4.153 1.00 0.00 C ATOM 460 HG1 THR A 51 -10.781 3.318 -3.300 1.00 0.00 H ATOM 461 H THR A 51 -7.323 3.131 -4.007 1.00 0.00 H ATOM 462 N PRO A 52 -9.725 4.786 -7.309 1.00 0.00 N ATOM 463 CA PRO A 52 -10.122 6.086 -7.862 1.00 0.00 C ATOM 464 C PRO A 52 -11.074 6.840 -6.940 1.00 0.00 C ATOM 465 O PRO A 52 -11.748 6.241 -6.102 1.00 0.00 O ATOM 466 CB PRO A 52 -10.824 5.718 -9.171 1.00 0.00 C ATOM 467 CG PRO A 52 -11.312 4.326 -8.962 1.00 0.00 C ATOM 468 CD PRO A 52 -10.298 3.662 -8.073 1.00 0.00 C ATOM 469 N ALA A 53 -11.124 8.159 -7.102 1.00 0.00 N ATOM 470 CA ALA A 53 -11.994 8.996 -6.285 1.00 0.00 C ATOM 471 C ALA A 53 -13.461 8.638 -6.497 1.00 0.00 C ATOM 472 O ALA A 53 -14.284 8.788 -5.594 1.00 0.00 O ATOM 473 CB ALA A 53 -11.757 10.466 -6.599 1.00 0.00 C ATOM 474 H ALA A 53 -10.528 8.604 -7.829 1.00 0.00 H ATOM 475 N SER A 54 -13.782 8.164 -7.697 1.00 0.00 N ATOM 476 CA SER A 54 -15.151 7.784 -8.027 1.00 0.00 C ATOM 477 C SER A 54 -15.594 6.576 -7.208 1.00 0.00 C ATOM 478 O SER A 54 -16.773 6.428 -6.889 1.00 0.00 O ATOM 479 CB SER A 54 -15.270 7.475 -9.520 1.00 0.00 C ATOM 480 OG SER A 54 -14.954 8.612 -10.304 1.00 0.00 O ATOM 481 HG SER A 54 -15.039 8.384 -11.264 1.00 0.00 H ATOM 482 H SER A 54 -13.039 8.062 -8.418 1.00 0.00 H ATOM 483 N SER A 55 -14.640 5.714 -6.871 1.00 0.00 N ATOM 484 CA SER A 55 -14.932 4.518 -6.089 1.00 0.00 C ATOM 485 C SER A 55 -15.524 4.887 -4.732 1.00 0.00 C ATOM 486 O SER A 55 -14.935 5.659 -3.976 1.00 0.00 O ATOM 487 CB SER A 55 -13.663 3.687 -5.895 1.00 0.00 C ATOM 488 OG SER A 55 -13.873 2.644 -4.959 1.00 0.00 O ATOM 489 HG SER A 55 -14.134 3.033 -4.087 1.00 0.00 H ATOM 490 H SER A 55 -13.662 5.897 -7.172 1.00 0.00 H ATOM 491 N GLU A 56 -16.692 4.330 -4.431 1.00 0.00 N ATOM 492 CA GLU A 56 -17.364 4.600 -3.165 1.00 0.00 C ATOM 493 C GLU A 56 -16.495 4.174 -1.986 1.00 0.00 C ATOM 494 O GLU A 56 -16.554 4.771 -0.911 1.00 0.00 O ATOM 495 CB GLU A 56 -18.709 3.872 -3.112 1.00 0.00 C ATOM 496 CG GLU A 56 -19.866 4.694 -3.656 1.00 0.00 C ATOM 497 CD GLU A 56 -20.636 5.410 -2.565 1.00 0.00 C ATOM 498 OE1 GLU A 56 -21.291 4.724 -1.751 1.00 0.00 O ATOM 499 OE2 GLU A 56 -20.586 6.658 -2.523 1.00 0.00 O ATOM 500 H GLU A 56 -17.138 3.686 -5.115 1.00 0.00 H ATOM 501 N LYS A 57 -15.689 3.138 -2.194 1.00 0.00 N ATOM 502 CA LYS A 57 -14.808 2.632 -1.148 1.00 0.00 C ATOM 503 C LYS A 57 -13.398 3.191 -1.306 1.00 0.00 C ATOM 504 O LYS A 57 -12.600 2.677 -2.089 1.00 0.00 O ATOM 505 CB LYS A 57 -14.769 1.103 -1.180 1.00 0.00 C ATOM 506 CG LYS A 57 -14.540 0.529 -2.568 1.00 0.00 C ATOM 507 CD LYS A 57 -15.853 0.175 -3.248 1.00 0.00 C ATOM 508 CE LYS A 57 -16.175 -1.303 -3.104 1.00 0.00 C ATOM 509 NZ LYS A 57 -15.810 -2.073 -4.325 1.00 0.00 N ATOM 510 HZ1 LYS A 57 -16.340 -1.702 -5.139 1.00 0.00 H ATOM 511 HZ2 LYS A 57 -14.790 -1.977 -4.502 1.00 0.00 H ATOM 512 HZ3 LYS A 57 -16.046 -3.076 -4.184 1.00 0.00 H ATOM 513 H LYS A 57 -15.687 2.677 -3.126 1.00 0.00 H ATOM 514 N MET A 58 -13.098 4.248 -0.558 1.00 0.00 N ATOM 515 CA MET A 58 -11.784 4.877 -0.614 1.00 0.00 C ATOM 516 C MET A 58 -10.749 4.041 0.132 1.00 0.00 C ATOM 517 O MET A 58 -10.840 3.862 1.347 1.00 0.00 O ATOM 518 CB MET A 58 -11.843 6.286 -0.021 1.00 0.00 C ATOM 519 CG MET A 58 -13.045 7.092 -0.485 1.00 0.00 C ATOM 520 SD MET A 58 -14.369 7.133 0.738 1.00 0.00 S ATOM 521 CE MET A 58 -13.492 7.766 2.166 1.00 0.00 C ATOM 522 H MET A 58 -13.819 4.636 0.083 1.00 0.00 H ATOM 523 N MET A 59 -9.765 3.532 -0.602 1.00 0.00 N ATOM 524 CA MET A 59 -8.713 2.715 -0.009 1.00 0.00 C ATOM 525 C MET A 59 -7.416 2.836 -0.802 1.00 0.00 C ATOM 526 O MET A 59 -7.437 3.032 -2.018 1.00 0.00 O ATOM 527 CB MET A 59 -9.151 1.250 0.055 1.00 0.00 C ATOM 528 CG MET A 59 -10.423 1.029 0.857 1.00 0.00 C ATOM 529 SD MET A 59 -10.785 -0.718 1.118 1.00 0.00 S ATOM 530 CE MET A 59 -11.575 -1.136 -0.434 1.00 0.00 C ATOM 531 H MET A 59 -9.745 3.721 -1.624 1.00 0.00 H ATOM 532 N LEU A 60 -6.290 2.718 -0.107 1.00 0.00 N ATOM 533 CA LEU A 60 -4.983 2.814 -0.746 1.00 0.00 C ATOM 534 C LEU A 60 -4.280 1.460 -0.751 1.00 0.00 C ATOM 535 O LEU A 60 -4.635 0.563 0.015 1.00 0.00 O ATOM 536 CB LEU A 60 -4.115 3.850 -0.028 1.00 0.00 C ATOM 537 CG LEU A 60 -3.207 4.678 -0.939 1.00 0.00 C ATOM 538 CD1 LEU A 60 -3.930 5.927 -1.420 1.00 0.00 C ATOM 539 CD2 LEU A 60 -1.922 5.049 -0.215 1.00 0.00 C ATOM 540 H LEU A 60 -6.342 2.553 0.919 1.00 0.00 H ATOM 541 N ARG A 61 -3.283 1.318 -1.618 1.00 0.00 N ATOM 542 CA ARG A 61 -2.532 0.072 -1.720 1.00 0.00 C ATOM 543 C ARG A 61 -1.047 0.346 -1.934 1.00 0.00 C ATOM 544 O ARG A 61 -0.673 1.246 -2.685 1.00 0.00 O ATOM 545 CB ARG A 61 -3.076 -0.784 -2.866 1.00 0.00 C ATOM 546 CG ARG A 61 -2.350 -2.110 -3.033 1.00 0.00 C ATOM 547 CD ARG A 61 -3.325 -3.270 -3.162 1.00 0.00 C ATOM 548 NE ARG A 61 -2.828 -4.477 -2.506 1.00 0.00 N ATOM 549 CZ ARG A 61 -3.285 -5.701 -2.761 1.00 0.00 C ATOM 550 NH1 ARG A 61 -4.248 -5.885 -3.656 1.00 0.00 N ATOM 551 NH2 ARG A 61 -2.777 -6.744 -2.120 1.00 0.00 N ATOM 552 HE ARG A 61 -2.073 -4.374 -1.798 1.00 0.00 H ATOM 553 HH12 ARG A 61 -4.601 -6.844 -3.851 1.00 0.00 H ATOM 554 HH11 ARG A 61 -4.650 -5.070 -4.162 1.00 0.00 H ATOM 555 HH22 ARG A 61 -3.134 -7.701 -2.319 1.00 0.00 H ATOM 556 HH21 ARG A 61 -2.022 -6.606 -1.418 1.00 0.00 H ATOM 557 H ARG A 61 -3.032 2.114 -2.238 1.00 0.00 H ATOM 558 N LEU A 62 -0.206 -0.439 -1.270 1.00 0.00 N ATOM 559 CA LEU A 62 1.240 -0.286 -1.386 1.00 0.00 C ATOM 560 C LEU A 62 1.891 -1.597 -1.813 1.00 0.00 C ATOM 561 O LEU A 62 1.608 -2.654 -1.249 1.00 0.00 O ATOM 562 CB LEU A 62 1.833 0.182 -0.056 1.00 0.00 C ATOM 563 CG LEU A 62 1.219 1.463 0.512 1.00 0.00 C ATOM 564 CD1 LEU A 62 1.427 1.532 2.017 1.00 0.00 C ATOM 565 CD2 LEU A 62 1.818 2.685 -0.168 1.00 0.00 C ATOM 566 H LEU A 62 -0.589 -1.182 -0.651 1.00 0.00 H ATOM 567 N ILE A 63 2.766 -1.522 -2.811 1.00 0.00 N ATOM 568 CA ILE A 63 3.456 -2.705 -3.310 1.00 0.00 C ATOM 569 C ILE A 63 4.942 -2.659 -2.971 1.00 0.00 C ATOM 570 O ILE A 63 5.623 -1.673 -3.253 1.00 0.00 O ATOM 571 CB ILE A 63 3.296 -2.851 -4.836 1.00 0.00 C ATOM 572 CG1 ILE A 63 1.842 -2.609 -5.247 1.00 0.00 C ATOM 573 CG2 ILE A 63 3.756 -4.230 -5.286 1.00 0.00 C ATOM 574 CD1 ILE A 63 0.859 -3.538 -4.568 1.00 0.00 C ATOM 575 H ILE A 63 2.963 -0.598 -3.246 1.00 0.00 H ATOM 576 N GLY A 64 5.438 -3.731 -2.363 1.00 0.00 N ATOM 577 CA GLY A 64 6.840 -3.793 -1.995 1.00 0.00 C ATOM 578 C GLY A 64 7.735 -4.127 -3.172 1.00 0.00 C ATOM 579 O GLY A 64 7.251 -4.402 -4.270 1.00 0.00 O ATOM 580 H GLY A 64 4.814 -4.535 -2.148 1.00 0.00 H ATOM 581 N LYS A 65 9.044 -4.102 -2.943 1.00 0.00 N ATOM 582 CA LYS A 65 10.010 -4.404 -3.993 1.00 0.00 C ATOM 583 C LYS A 65 10.145 -5.911 -4.191 1.00 0.00 C ATOM 584 O LYS A 65 9.990 -6.687 -3.249 1.00 0.00 O ATOM 585 CB LYS A 65 11.372 -3.798 -3.652 1.00 0.00 C ATOM 586 CG LYS A 65 11.301 -2.340 -3.228 1.00 0.00 C ATOM 587 CD LYS A 65 12.574 -1.902 -2.522 1.00 0.00 C ATOM 588 CE LYS A 65 12.807 -0.408 -2.671 1.00 0.00 C ATOM 589 NZ LYS A 65 12.712 0.031 -4.091 1.00 0.00 N ATOM 590 HZ1 LYS A 65 13.428 -0.469 -4.656 1.00 0.00 H ATOM 591 HZ2 LYS A 65 11.764 -0.189 -4.458 1.00 0.00 H ATOM 592 HZ3 LYS A 65 12.877 1.056 -4.147 1.00 0.00 H ATOM 593 H LYS A 65 9.388 -3.861 -1.992 1.00 0.00 H ATOM 594 N VAL A 66 10.436 -6.317 -5.423 1.00 0.00 N ATOM 595 CA VAL A 66 10.593 -7.730 -5.745 1.00 0.00 C ATOM 596 C VAL A 66 12.018 -8.200 -5.473 1.00 0.00 C ATOM 597 O VAL A 66 12.947 -7.395 -5.414 1.00 0.00 O ATOM 598 CB VAL A 66 10.244 -8.014 -7.218 1.00 0.00 C ATOM 599 CG1 VAL A 66 10.212 -9.512 -7.482 1.00 0.00 C ATOM 600 CG2 VAL A 66 8.914 -7.373 -7.585 1.00 0.00 C ATOM 601 H VAL A 66 10.555 -5.609 -6.176 1.00 0.00 H ATOM 602 N ASP A 67 12.183 -9.508 -5.307 1.00 0.00 N ATOM 603 CA ASP A 67 13.495 -10.086 -5.041 1.00 0.00 C ATOM 604 C ASP A 67 14.159 -10.546 -6.335 1.00 0.00 C ATOM 605 O ASP A 67 14.018 -11.699 -6.741 1.00 0.00 O ATOM 606 CB ASP A 67 13.370 -11.262 -4.071 1.00 0.00 C ATOM 607 CG ASP A 67 14.495 -11.295 -3.055 1.00 0.00 C ATOM 608 OD1 ASP A 67 15.619 -10.875 -3.400 1.00 0.00 O ATOM 609 OD2 ASP A 67 14.251 -11.740 -1.913 1.00 0.00 O ATOM 610 H ASP A 67 11.356 -10.135 -5.368 1.00 0.00 H ATOM 611 N GLU A 68 14.883 -9.636 -6.977 1.00 0.00 N ATOM 612 CA GLU A 68 15.570 -9.948 -8.226 1.00 0.00 C ATOM 613 C GLU A 68 17.011 -10.377 -7.963 1.00 0.00 C ATOM 614 O GLU A 68 17.939 -9.914 -8.626 1.00 0.00 O ATOM 615 CB GLU A 68 15.546 -8.737 -9.161 1.00 0.00 C ATOM 616 CG GLU A 68 14.293 -8.654 -10.017 1.00 0.00 C ATOM 617 CD GLU A 68 14.270 -9.693 -11.121 1.00 0.00 C ATOM 618 OE1 GLU A 68 14.288 -10.900 -10.800 1.00 0.00 O ATOM 619 OE2 GLU A 68 14.235 -9.299 -12.306 1.00 0.00 O ATOM 620 H GLU A 68 14.962 -8.678 -6.580 1.00 0.00 H ATOM 621 N SER A 69 17.190 -11.267 -6.992 1.00 0.00 N ATOM 622 CA SER A 69 18.516 -11.761 -6.642 1.00 0.00 C ATOM 623 C SER A 69 18.539 -13.286 -6.623 1.00 0.00 C ATOM 624 O SER A 69 19.448 -13.911 -7.169 1.00 0.00 O ATOM 625 CB SER A 69 18.944 -11.216 -5.279 1.00 0.00 C ATOM 626 OG SER A 69 17.889 -11.312 -4.337 1.00 0.00 O ATOM 627 HG SER A 69 17.113 -10.789 -4.658 1.00 0.00 H ATOM 628 H SER A 69 16.363 -11.620 -6.469 1.00 0.00 H ATOM 629 N LYS A 70 17.531 -13.878 -5.991 1.00 0.00 N ATOM 630 CA LYS A 70 17.431 -15.330 -5.901 1.00 0.00 C ATOM 631 C LYS A 70 16.363 -15.860 -6.851 1.00 0.00 C ATOM 632 O LYS A 70 16.565 -16.864 -7.533 1.00 0.00 O ATOM 633 CB LYS A 70 17.107 -15.751 -4.466 1.00 0.00 C ATOM 634 CG LYS A 70 18.017 -15.119 -3.426 1.00 0.00 C ATOM 635 CD LYS A 70 19.289 -15.929 -3.233 1.00 0.00 C ATOM 636 CE LYS A 70 19.888 -15.705 -1.854 1.00 0.00 C ATOM 637 NZ LYS A 70 20.477 -16.953 -1.295 1.00 0.00 N ATOM 638 HZ1 LYS A 70 19.736 -17.679 -1.215 1.00 0.00 H ATOM 639 HZ2 LYS A 70 21.230 -17.293 -1.927 1.00 0.00 H ATOM 640 HZ3 LYS A 70 20.874 -16.756 -0.354 1.00 0.00 H ATOM 641 H LYS A 70 16.795 -13.291 -5.549 1.00 0.00 H ATOM 642 N LYS A 71 15.225 -15.175 -6.890 1.00 0.00 N ATOM 643 CA LYS A 71 14.122 -15.571 -7.756 1.00 0.00 C ATOM 644 C LYS A 71 14.538 -15.514 -9.224 1.00 0.00 C ATOM 645 O LYS A 71 15.433 -14.755 -9.596 1.00 0.00 O ATOM 646 CB LYS A 71 12.911 -14.665 -7.513 1.00 0.00 C ATOM 647 CG LYS A 71 11.767 -14.891 -8.488 1.00 0.00 C ATOM 648 CD LYS A 71 11.959 -14.091 -9.767 1.00 0.00 C ATOM 649 CE LYS A 71 10.942 -12.966 -9.881 1.00 0.00 C ATOM 650 NZ LYS A 71 11.530 -11.746 -10.500 1.00 0.00 N ATOM 651 HZ1 LYS A 71 12.323 -11.411 -9.917 1.00 0.00 H ATOM 652 HZ2 LYS A 71 11.873 -11.974 -11.455 1.00 0.00 H ATOM 653 HZ3 LYS A 71 10.804 -11.004 -10.559 1.00 0.00 H ATOM 654 H LYS A 71 15.119 -14.334 -6.287 1.00 0.00 H ATOM 655 N ARG A 72 13.884 -16.322 -10.052 1.00 0.00 N ATOM 656 CA ARG A 72 14.188 -16.363 -11.478 1.00 0.00 C ATOM 657 C ARG A 72 12.908 -16.382 -12.308 1.00 0.00 C ATOM 658 O ARG A 72 11.984 -17.145 -12.025 1.00 0.00 O ATOM 659 CB ARG A 72 15.040 -17.591 -11.804 1.00 0.00 C ATOM 660 CG ARG A 72 16.534 -17.347 -11.673 1.00 0.00 C ATOM 661 CD ARG A 72 17.065 -17.837 -10.335 1.00 0.00 C ATOM 662 NE ARG A 72 18.337 -18.542 -10.476 1.00 0.00 N ATOM 663 CZ ARG A 72 18.460 -19.747 -11.028 1.00 0.00 C ATOM 664 NH1 ARG A 72 17.392 -20.384 -11.493 1.00 0.00 N ATOM 665 NH2 ARG A 72 19.654 -20.316 -11.117 1.00 0.00 N ATOM 666 HE ARG A 72 19.197 -18.075 -10.124 1.00 0.00 H ATOM 667 HH12 ARG A 72 17.494 -21.325 -11.923 1.00 0.00 H ATOM 668 HH11 ARG A 72 16.453 -19.942 -11.427 1.00 0.00 H ATOM 669 HH22 ARG A 72 19.751 -21.257 -11.548 1.00 0.00 H ATOM 670 HH21 ARG A 72 20.494 -19.821 -10.756 1.00 0.00 H ATOM 671 H ARG A 72 13.138 -16.940 -9.674 1.00 0.00 H ATOM 672 N LYS A 73 12.863 -15.539 -13.335 1.00 0.00 N ATOM 673 CA LYS A 73 11.699 -15.459 -14.210 1.00 0.00 C ATOM 674 C LYS A 73 12.047 -15.932 -15.619 1.00 0.00 C ATOM 675 O LYS A 73 11.821 -15.221 -16.599 1.00 0.00 O ATOM 676 CB LYS A 73 11.167 -14.025 -14.254 1.00 0.00 C ATOM 677 CG LYS A 73 12.255 -12.977 -14.422 1.00 0.00 C ATOM 678 CD LYS A 73 11.773 -11.803 -15.260 1.00 0.00 C ATOM 679 CE LYS A 73 12.871 -11.286 -16.176 1.00 0.00 C ATOM 680 NZ LYS A 73 13.635 -10.170 -15.553 1.00 0.00 N ATOM 681 HZ1 LYS A 73 12.988 -9.383 -15.343 1.00 0.00 H ATOM 682 HZ2 LYS A 73 14.075 -10.503 -14.672 1.00 0.00 H ATOM 683 HZ3 LYS A 73 14.373 -9.847 -16.211 1.00 0.00 H ATOM 684 H LYS A 73 13.679 -14.921 -13.519 1.00 0.00 H ATOM 685 N ASP A 74 12.585 -17.148 -15.708 1.00 0.00 N ATOM 686 CA ASP A 74 12.961 -17.746 -16.990 1.00 0.00 C ATOM 687 C ASP A 74 13.613 -16.724 -17.924 1.00 0.00 C ATOM 688 O ASP A 74 14.048 -15.658 -17.489 1.00 0.00 O ATOM 689 CB ASP A 74 11.729 -18.358 -17.661 1.00 0.00 C ATOM 690 CG ASP A 74 12.026 -19.701 -18.299 1.00 0.00 C ATOM 691 OD1 ASP A 74 12.426 -20.631 -17.567 1.00 0.00 O ATOM 692 OD2 ASP A 74 11.858 -19.824 -19.530 1.00 0.00 O ATOM 693 H ASP A 74 12.743 -17.691 -14.836 1.00 0.00 H ATOM 694 N ASN A 75 13.673 -17.059 -19.210 1.00 0.00 N ATOM 695 CA ASN A 75 14.263 -16.175 -20.207 1.00 0.00 C ATOM 696 C ASN A 75 13.194 -15.649 -21.161 1.00 0.00 C ATOM 697 O ASN A 75 13.294 -14.531 -21.667 1.00 0.00 O ATOM 698 CB ASN A 75 15.350 -16.910 -20.994 1.00 0.00 C ATOM 699 CG ASN A 75 14.861 -18.227 -21.563 1.00 0.00 C ATOM 700 OD1 ASN A 75 14.933 -19.265 -20.906 1.00 0.00 O ATOM 701 ND2 ASN A 75 14.360 -18.191 -22.792 1.00 0.00 N ATOM 702 HD22 ASN A 75 14.319 -17.290 -23.311 1.00 0.00 H ATOM 703 HD21 ASN A 75 14.009 -19.063 -23.236 1.00 0.00 H ATOM 704 H ASN A 75 13.288 -17.977 -19.512 1.00 0.00 H ATOM 705 N GLU A 76 12.171 -16.465 -21.399 1.00 0.00 N ATOM 706 CA GLU A 76 11.079 -16.087 -22.289 1.00 0.00 C ATOM 707 C GLU A 76 9.770 -16.728 -21.839 1.00 0.00 C ATOM 708 O GLU A 76 9.288 -17.680 -22.453 1.00 0.00 O ATOM 709 CB GLU A 76 11.398 -16.501 -23.727 1.00 0.00 C ATOM 710 CG GLU A 76 12.136 -15.434 -24.518 1.00 0.00 C ATOM 711 CD GLU A 76 11.202 -14.568 -25.341 1.00 0.00 C ATOM 712 OE1 GLU A 76 10.046 -14.369 -24.914 1.00 0.00 O ATOM 713 OE2 GLU A 76 11.628 -14.089 -26.413 1.00 0.00 O ATOM 714 H GLU A 76 12.149 -17.397 -20.938 1.00 0.00 H ATOM 715 N GLY A 77 9.200 -16.200 -20.760 1.00 0.00 N ATOM 716 CA GLY A 77 7.953 -16.732 -20.241 1.00 0.00 C ATOM 717 C GLY A 77 7.688 -16.295 -18.813 1.00 0.00 C ATOM 718 O GLY A 77 6.537 -16.191 -18.391 1.00 0.00 O ATOM 719 H GLY A 77 9.653 -15.395 -20.282 1.00 0.00 H ATOM 720 N ASN A 78 8.760 -16.035 -18.069 1.00 0.00 N ATOM 721 CA ASN A 78 8.652 -15.601 -16.679 1.00 0.00 C ATOM 722 C ASN A 78 8.200 -16.742 -15.775 1.00 0.00 C ATOM 723 O ASN A 78 7.012 -17.058 -15.699 1.00 0.00 O ATOM 724 CB ASN A 78 7.682 -14.426 -16.551 1.00 0.00 C ATOM 725 CG ASN A 78 7.912 -13.364 -17.609 1.00 0.00 C ATOM 726 OD1 ASN A 78 8.820 -12.542 -17.492 1.00 0.00 O ATOM 727 ND2 ASN A 78 7.088 -13.378 -18.650 1.00 0.00 N ATOM 728 HD22 ASN A 78 6.334 -14.092 -18.707 1.00 0.00 H ATOM 729 HD21 ASN A 78 7.197 -12.675 -19.409 1.00 0.00 H ATOM 730 H ASN A 78 9.704 -16.144 -18.491 1.00 0.00 H ATOM 731 N GLU A 79 9.158 -17.351 -15.089 1.00 0.00 N ATOM 732 CA GLU A 79 8.875 -18.452 -14.182 1.00 0.00 C ATOM 733 C GLU A 79 9.130 -18.048 -12.732 1.00 0.00 C ATOM 734 O GLU A 79 9.943 -18.657 -12.036 1.00 0.00 O ATOM 735 CB GLU A 79 9.715 -19.676 -14.550 1.00 0.00 C ATOM 736 CG GLU A 79 11.203 -19.501 -14.291 1.00 0.00 C ATOM 737 CD GLU A 79 11.789 -20.630 -13.464 1.00 0.00 C ATOM 738 OE1 GLU A 79 11.284 -20.872 -12.348 1.00 0.00 O ATOM 739 OE2 GLU A 79 12.753 -21.271 -13.933 1.00 0.00 O ATOM 740 H GLU A 79 10.141 -17.032 -15.203 1.00 0.00 H ATOM 741 N VAL A 80 8.425 -17.015 -12.284 1.00 0.00 N ATOM 742 CA VAL A 80 8.568 -16.525 -10.918 1.00 0.00 C ATOM 743 C VAL A 80 8.046 -17.546 -9.912 1.00 0.00 C ATOM 744 O VAL A 80 6.939 -18.065 -10.058 1.00 0.00 O ATOM 745 CB VAL A 80 7.817 -15.195 -10.714 1.00 0.00 C ATOM 746 CG1 VAL A 80 8.221 -14.548 -9.399 1.00 0.00 C ATOM 747 CG2 VAL A 80 8.072 -14.251 -11.880 1.00 0.00 C ATOM 748 H VAL A 80 7.754 -16.544 -12.924 1.00 0.00 H ATOM 749 N VAL A 81 8.850 -17.831 -8.894 1.00 0.00 N ATOM 750 CA VAL A 81 8.468 -18.793 -7.865 1.00 0.00 C ATOM 751 C VAL A 81 7.706 -18.118 -6.724 1.00 0.00 C ATOM 752 O VAL A 81 6.654 -18.600 -6.305 1.00 0.00 O ATOM 753 CB VAL A 81 9.692 -19.532 -7.285 1.00 0.00 C ATOM 754 CG1 VAL A 81 9.259 -20.813 -6.588 1.00 0.00 C ATOM 755 CG2 VAL A 81 10.709 -19.832 -8.378 1.00 0.00 C ATOM 756 H VAL A 81 9.774 -17.357 -8.829 1.00 0.00 H ATOM 757 N PRO A 82 8.223 -16.989 -6.202 1.00 0.00 N ATOM 758 CA PRO A 82 7.586 -16.261 -5.114 1.00 0.00 C ATOM 759 C PRO A 82 6.618 -15.198 -5.622 1.00 0.00 C ATOM 760 O PRO A 82 6.191 -15.233 -6.776 1.00 0.00 O ATOM 761 CB PRO A 82 8.780 -15.619 -4.414 1.00 0.00 C ATOM 762 CG PRO A 82 9.764 -15.349 -5.507 1.00 0.00 C ATOM 763 CD PRO A 82 9.469 -16.325 -6.625 1.00 0.00 C ATOM 764 N LYS A 83 6.276 -14.253 -4.754 1.00 0.00 N ATOM 765 CA LYS A 83 5.359 -13.178 -5.114 1.00 0.00 C ATOM 766 C LYS A 83 5.714 -11.889 -4.375 1.00 0.00 C ATOM 767 O LYS A 83 6.218 -11.927 -3.253 1.00 0.00 O ATOM 768 CB LYS A 83 3.918 -13.581 -4.793 1.00 0.00 C ATOM 769 CG LYS A 83 3.261 -14.413 -5.882 1.00 0.00 C ATOM 770 CD LYS A 83 2.243 -13.602 -6.668 1.00 0.00 C ATOM 771 CE LYS A 83 0.924 -13.488 -5.920 1.00 0.00 C ATOM 772 NZ LYS A 83 0.811 -12.196 -5.188 1.00 0.00 N ATOM 773 HZ1 LYS A 83 1.585 -12.121 -4.498 1.00 0.00 H ATOM 774 HZ2 LYS A 83 0.871 -11.409 -5.865 1.00 0.00 H ATOM 775 HZ3 LYS A 83 -0.102 -12.159 -4.692 1.00 0.00 H ATOM 776 H LYS A 83 6.672 -14.280 -3.793 1.00 0.00 H ATOM 777 N PRO A 84 5.454 -10.727 -4.999 1.00 0.00 N ATOM 778 CA PRO A 84 5.749 -9.425 -4.395 1.00 0.00 C ATOM 779 C PRO A 84 4.795 -9.086 -3.254 1.00 0.00 C ATOM 780 O PRO A 84 3.685 -9.615 -3.183 1.00 0.00 O ATOM 781 CB PRO A 84 5.562 -8.447 -5.556 1.00 0.00 C ATOM 782 CG PRO A 84 4.586 -9.117 -6.459 1.00 0.00 C ATOM 783 CD PRO A 84 4.854 -10.592 -6.340 1.00 0.00 C ATOM 784 N GLN A 85 5.234 -8.202 -2.365 1.00 0.00 N ATOM 785 CA GLN A 85 4.418 -7.792 -1.228 1.00 0.00 C ATOM 786 C GLN A 85 3.417 -6.716 -1.637 1.00 0.00 C ATOM 787 O GLN A 85 3.733 -5.833 -2.434 1.00 0.00 O ATOM 788 CB GLN A 85 5.307 -7.275 -0.095 1.00 0.00 C ATOM 789 CG GLN A 85 5.755 -8.360 0.871 1.00 0.00 C ATOM 790 CD GLN A 85 7.207 -8.211 1.281 1.00 0.00 C ATOM 791 OE1 GLN A 85 7.599 -7.200 1.863 1.00 0.00 O ATOM 792 NE2 GLN A 85 8.014 -9.221 0.978 1.00 0.00 N ATOM 793 HE22 GLN A 85 7.639 -10.056 0.485 1.00 0.00 H ATOM 794 HE21 GLN A 85 9.021 -9.177 1.234 1.00 0.00 H ATOM 795 H GLN A 85 6.183 -7.792 -2.483 1.00 0.00 H ATOM 796 N ARG A 86 2.210 -6.797 -1.087 1.00 0.00 N ATOM 797 CA ARG A 86 1.164 -5.830 -1.396 1.00 0.00 C ATOM 798 C ARG A 86 0.238 -5.626 -0.201 1.00 0.00 C ATOM 799 O ARG A 86 -0.550 -6.507 0.143 1.00 0.00 O ATOM 800 CB ARG A 86 0.355 -6.293 -2.609 1.00 0.00 C ATOM 801 CG ARG A 86 1.214 -6.798 -3.757 1.00 0.00 C ATOM 802 CD ARG A 86 0.401 -6.963 -5.030 1.00 0.00 C ATOM 803 NE ARG A 86 1.156 -6.567 -6.217 1.00 0.00 N ATOM 804 CZ ARG A 86 0.596 -6.278 -7.389 1.00 0.00 C ATOM 805 NH1 ARG A 86 -0.722 -6.338 -7.536 1.00 0.00 N ATOM 806 NH2 ARG A 86 1.356 -5.926 -8.417 1.00 0.00 N ATOM 807 HE ARG A 86 2.192 -6.508 -6.141 1.00 0.00 H ATOM 808 HH12 ARG A 86 -1.154 -6.111 -8.455 1.00 0.00 H ATOM 809 HH11 ARG A 86 -1.323 -6.612 -6.733 1.00 0.00 H ATOM 810 HH22 ARG A 86 0.919 -5.700 -9.333 1.00 0.00 H ATOM 811 HH21 ARG A 86 2.389 -5.876 -8.307 1.00 0.00 H ATOM 812 H ARG A 86 2.007 -7.569 -0.420 1.00 0.00 H ATOM 813 N HIS A 87 0.338 -4.459 0.426 1.00 0.00 N ATOM 814 CA HIS A 87 -0.492 -4.138 1.582 1.00 0.00 C ATOM 815 C HIS A 87 -1.415 -2.963 1.277 1.00 0.00 C ATOM 816 O HIS A 87 -1.001 -1.978 0.666 1.00 0.00 O ATOM 817 CB HIS A 87 0.386 -3.810 2.791 1.00 0.00 C ATOM 818 CG HIS A 87 1.082 -5.004 3.367 1.00 0.00 C ATOM 819 ND1 HIS A 87 0.423 -5.998 4.060 1.00 0.00 N ATOM 820 CD2 HIS A 87 2.388 -5.363 3.348 1.00 0.00 C ATOM 821 CE1 HIS A 87 1.294 -6.915 4.444 1.00 0.00 C ATOM 822 NE2 HIS A 87 2.492 -6.554 4.024 1.00 0.00 N ATOM 823 H HIS A 87 1.025 -3.757 0.084 1.00 0.00 H ATOM 824 N MET A 88 -2.669 -3.072 1.705 1.00 0.00 N ATOM 825 CA MET A 88 -3.649 -2.016 1.475 1.00 0.00 C ATOM 826 C MET A 88 -4.247 -1.529 2.791 1.00 0.00 C ATOM 827 O MET A 88 -4.357 -2.287 3.754 1.00 0.00 O ATOM 828 CB MET A 88 -4.761 -2.512 0.548 1.00 0.00 C ATOM 829 CG MET A 88 -5.326 -3.868 0.940 1.00 0.00 C ATOM 830 SD MET A 88 -6.444 -3.776 2.352 1.00 0.00 S ATOM 831 CE MET A 88 -7.769 -2.779 1.673 1.00 0.00 C ATOM 832 H MET A 88 -2.958 -3.930 2.216 1.00 0.00 H ATOM 833 N PHE A 89 -4.632 -0.257 2.822 1.00 0.00 N ATOM 834 CA PHE A 89 -5.221 0.335 4.017 1.00 0.00 C ATOM 835 C PHE A 89 -6.545 1.016 3.688 1.00 0.00 C ATOM 836 O PHE A 89 -6.685 1.653 2.644 1.00 0.00 O ATOM 837 CB PHE A 89 -4.255 1.345 4.641 1.00 0.00 C ATOM 838 CG PHE A 89 -2.928 0.753 5.019 1.00 0.00 C ATOM 839 CD1 PHE A 89 -2.840 -0.196 6.026 1.00 0.00 C ATOM 840 CD2 PHE A 89 -1.769 1.144 4.368 1.00 0.00 C ATOM 841 CE1 PHE A 89 -1.620 -0.744 6.375 1.00 0.00 C ATOM 842 CE2 PHE A 89 -0.546 0.600 4.714 1.00 0.00 C ATOM 843 CZ PHE A 89 -0.472 -0.345 5.719 1.00 0.00 C ATOM 844 H PHE A 89 -4.510 0.331 1.973 1.00 0.00 H ATOM 845 N SER A 90 -7.516 0.878 4.586 1.00 0.00 N ATOM 846 CA SER A 90 -8.829 1.480 4.390 1.00 0.00 C ATOM 847 C SER A 90 -8.896 2.862 5.031 1.00 0.00 C ATOM 848 O SER A 90 -8.596 3.023 6.214 1.00 0.00 O ATOM 849 CB SER A 90 -9.919 0.578 4.974 1.00 0.00 C ATOM 850 OG SER A 90 -9.388 -0.289 5.960 1.00 0.00 O ATOM 851 HG SER A 90 -8.994 0.248 6.692 1.00 0.00 H ATOM 852 H SER A 90 -7.334 0.327 5.449 1.00 0.00 H ATOM 853 N PHE A 91 -9.292 3.857 4.243 1.00 0.00 N ATOM 854 CA PHE A 91 -9.398 5.226 4.735 1.00 0.00 C ATOM 855 C PHE A 91 -10.849 5.695 4.726 1.00 0.00 C ATOM 856 O PHE A 91 -11.727 5.021 4.188 1.00 0.00 O ATOM 857 CB PHE A 91 -8.542 6.163 3.882 1.00 0.00 C ATOM 858 CG PHE A 91 -7.069 5.880 3.974 1.00 0.00 C ATOM 859 CD1 PHE A 91 -6.515 4.803 3.302 1.00 0.00 C ATOM 860 CD2 PHE A 91 -6.240 6.692 4.731 1.00 0.00 C ATOM 861 CE1 PHE A 91 -5.160 4.540 3.385 1.00 0.00 C ATOM 862 CE2 PHE A 91 -4.885 6.434 4.818 1.00 0.00 C ATOM 863 CZ PHE A 91 -4.345 5.356 4.143 1.00 0.00 C ATOM 864 H PHE A 91 -9.532 3.654 3.252 1.00 0.00 H ATOM 865 N ASN A 92 -11.094 6.856 5.326 1.00 0.00 N ATOM 866 CA ASN A 92 -12.439 7.416 5.387 1.00 0.00 C ATOM 867 C ASN A 92 -12.454 8.853 4.877 1.00 0.00 C ATOM 868 O ASN A 92 -13.252 9.675 5.329 1.00 0.00 O ATOM 869 CB ASN A 92 -12.970 7.366 6.821 1.00 0.00 C ATOM 870 CG ASN A 92 -14.457 7.081 6.878 1.00 0.00 C ATOM 871 OD1 ASN A 92 -14.895 6.133 7.530 1.00 0.00 O ATOM 872 ND2 ASN A 92 -15.244 7.902 6.192 1.00 0.00 N ATOM 873 HD22 ASN A 92 -14.831 8.691 5.655 1.00 0.00 H ATOM 874 HD21 ASN A 92 -16.274 7.756 6.192 1.00 0.00 H ATOM 875 H ASN A 92 -10.307 7.377 5.762 1.00 0.00 H ATOM 876 N ASN A 93 -11.567 9.150 3.933 1.00 0.00 N ATOM 877 CA ASN A 93 -11.479 10.489 3.362 1.00 0.00 C ATOM 878 C ASN A 93 -10.496 10.519 2.195 1.00 0.00 C ATOM 879 O ASN A 93 -9.389 9.988 2.289 1.00 0.00 O ATOM 880 CB ASN A 93 -11.050 11.495 4.431 1.00 0.00 C ATOM 881 CG ASN A 93 -11.754 12.830 4.284 1.00 0.00 C ATOM 882 OD1 ASN A 93 -12.895 12.993 4.714 1.00 0.00 O ATOM 883 ND2 ASN A 93 -11.074 13.794 3.673 1.00 0.00 N ATOM 884 HD22 ASN A 93 -10.111 13.611 3.325 1.00 0.00 H ATOM 885 HD21 ASN A 93 -11.505 14.732 3.542 1.00 0.00 H ATOM 886 H ASN A 93 -10.920 8.410 3.593 1.00 0.00 H ATOM 887 N ARG A 94 -10.909 11.142 1.097 1.00 0.00 N ATOM 888 CA ARG A 94 -10.064 11.241 -0.088 1.00 0.00 C ATOM 889 C ARG A 94 -8.899 12.196 0.152 1.00 0.00 C ATOM 890 O ARG A 94 -7.813 12.015 -0.397 1.00 0.00 O ATOM 891 CB ARG A 94 -10.887 11.714 -1.288 1.00 0.00 C ATOM 892 CG ARG A 94 -11.602 13.035 -1.053 1.00 0.00 C ATOM 893 CD ARG A 94 -11.718 13.841 -2.337 1.00 0.00 C ATOM 894 NE ARG A 94 -11.553 15.274 -2.101 1.00 0.00 N ATOM 895 CZ ARG A 94 -12.511 16.061 -1.617 1.00 0.00 C ATOM 896 NH1 ARG A 94 -13.702 15.559 -1.316 1.00 0.00 N ATOM 897 NH2 ARG A 94 -12.277 17.353 -1.432 1.00 0.00 N ATOM 898 HE ARG A 94 -10.633 15.704 -2.324 1.00 0.00 H ATOM 899 HH12 ARG A 94 -14.447 16.178 -0.938 1.00 0.00 H ATOM 900 HH11 ARG A 94 -13.890 14.546 -1.458 1.00 0.00 H ATOM 901 HH22 ARG A 94 -13.025 17.968 -1.054 1.00 0.00 H ATOM 902 HH21 ARG A 94 -11.345 17.751 -1.665 1.00 0.00 H ATOM 903 H ARG A 94 -11.857 11.569 1.082 1.00 0.00 H ATOM 904 N THR A 95 -9.133 13.212 0.977 1.00 0.00 N ATOM 905 CA THR A 95 -8.103 14.194 1.290 1.00 0.00 C ATOM 906 C THR A 95 -6.980 13.564 2.107 1.00 0.00 C ATOM 907 O THR A 95 -5.803 13.712 1.781 1.00 0.00 O ATOM 908 CB THR A 95 -8.708 15.372 2.057 1.00 0.00 C ATOM 909 OG1 THR A 95 -9.989 15.697 1.547 1.00 0.00 O ATOM 910 CG2 THR A 95 -7.859 16.623 1.999 1.00 0.00 C ATOM 911 HG1 THR A 95 -10.362 16.460 2.056 1.00 0.00 H ATOM 912 H THR A 95 -10.074 13.308 1.409 1.00 0.00 H ATOM 913 N VAL A 96 -7.353 12.860 3.171 1.00 0.00 N ATOM 914 CA VAL A 96 -6.378 12.206 4.035 1.00 0.00 C ATOM 915 C VAL A 96 -5.669 11.072 3.304 1.00 0.00 C ATOM 916 O VAL A 96 -4.442 10.978 3.324 1.00 0.00 O ATOM 917 CB VAL A 96 -7.041 11.646 5.307 1.00 0.00 C ATOM 918 CG1 VAL A 96 -5.988 11.142 6.282 1.00 0.00 C ATOM 919 CG2 VAL A 96 -7.920 12.701 5.960 1.00 0.00 C ATOM 920 H VAL A 96 -8.365 12.774 3.393 1.00 0.00 H ATOM 921 N MET A 97 -6.450 10.212 2.658 1.00 0.00 N ATOM 922 CA MET A 97 -5.896 9.083 1.919 1.00 0.00 C ATOM 923 C MET A 97 -4.965 9.561 0.810 1.00 0.00 C ATOM 924 O MET A 97 -4.000 8.881 0.461 1.00 0.00 O ATOM 925 CB MET A 97 -7.023 8.234 1.325 1.00 0.00 C ATOM 926 CG MET A 97 -6.529 7.017 0.561 1.00 0.00 C ATOM 927 SD MET A 97 -7.756 6.380 -0.597 1.00 0.00 S ATOM 928 CE MET A 97 -7.113 7.005 -2.148 1.00 0.00 C ATOM 929 H MET A 97 -7.481 10.347 2.680 1.00 0.00 H ATOM 930 N ASP A 98 -5.260 10.734 0.260 1.00 0.00 N ATOM 931 CA ASP A 98 -4.449 11.303 -0.810 1.00 0.00 C ATOM 932 C ASP A 98 -3.152 11.887 -0.259 1.00 0.00 C ATOM 933 O ASP A 98 -2.125 11.893 -0.937 1.00 0.00 O ATOM 934 CB ASP A 98 -5.234 12.385 -1.553 1.00 0.00 C ATOM 935 CG ASP A 98 -4.469 12.944 -2.737 1.00 0.00 C ATOM 936 OD1 ASP A 98 -4.265 12.199 -3.718 1.00 0.00 O ATOM 937 OD2 ASP A 98 -4.074 14.128 -2.682 1.00 0.00 O ATOM 938 H ASP A 98 -6.090 11.259 0.601 1.00 0.00 H ATOM 939 N ASN A 99 -3.207 12.379 0.975 1.00 0.00 N ATOM 940 CA ASN A 99 -2.036 12.967 1.615 1.00 0.00 C ATOM 941 C ASN A 99 -0.976 11.905 1.892 1.00 0.00 C ATOM 942 O ASN A 99 0.220 12.193 1.890 1.00 0.00 O ATOM 943 CB ASN A 99 -2.434 13.659 2.920 1.00 0.00 C ATOM 944 CG ASN A 99 -1.652 14.936 3.159 1.00 0.00 C ATOM 945 OD1 ASN A 99 -0.550 14.909 3.708 1.00 0.00 O ATOM 946 ND2 ASN A 99 -2.220 16.064 2.748 1.00 0.00 N ATOM 947 HD22 ASN A 99 -3.153 16.039 2.289 1.00 0.00 H ATOM 948 HD21 ASN A 99 -1.732 16.972 2.885 1.00 0.00 H ATOM 949 H ASN A 99 -4.106 12.344 1.496 1.00 0.00 H ATOM 950 N ILE A 100 -1.423 10.675 2.125 1.00 0.00 N ATOM 951 CA ILE A 100 -0.512 9.571 2.399 1.00 0.00 C ATOM 952 C ILE A 100 0.178 9.105 1.120 1.00 0.00 C ATOM 953 O ILE A 100 1.403 9.008 1.064 1.00 0.00 O ATOM 954 CB ILE A 100 -1.252 8.378 3.037 1.00 0.00 C ATOM 955 CG1 ILE A 100 -2.022 8.833 4.279 1.00 0.00 C ATOM 956 CG2 ILE A 100 -0.272 7.269 3.390 1.00 0.00 C ATOM 957 CD1 ILE A 100 -1.128 9.293 5.411 1.00 0.00 C ATOM 958 H ILE A 100 -2.447 10.496 2.111 1.00 0.00 H ATOM 959 N LYS A 101 -0.620 8.819 0.097 1.00 0.00 N ATOM 960 CA LYS A 101 -0.089 8.363 -1.183 1.00 0.00 C ATOM 961 C LYS A 101 0.858 9.397 -1.783 1.00 0.00 C ATOM 962 O LYS A 101 1.948 9.059 -2.245 1.00 0.00 O ATOM 963 CB LYS A 101 -1.232 8.076 -2.159 1.00 0.00 C ATOM 964 CG LYS A 101 -0.765 7.549 -3.505 1.00 0.00 C ATOM 965 CD LYS A 101 -1.643 8.056 -4.638 1.00 0.00 C ATOM 966 CE LYS A 101 -2.670 7.016 -5.054 1.00 0.00 C ATOM 967 NZ LYS A 101 -2.231 6.252 -6.255 1.00 0.00 N ATOM 968 HZ1 LYS A 101 -2.091 6.908 -7.050 1.00 0.00 H ATOM 969 HZ2 LYS A 101 -1.337 5.763 -6.046 1.00 0.00 H ATOM 970 HZ3 LYS A 101 -2.960 5.553 -6.505 1.00 0.00 H ATOM 971 H LYS A 101 -1.648 8.923 0.212 1.00 0.00 H ATOM 972 N MET A 102 0.437 10.658 -1.773 1.00 0.00 N ATOM 973 CA MET A 102 1.251 11.740 -2.319 1.00 0.00 C ATOM 974 C MET A 102 2.603 11.811 -1.615 1.00 0.00 C ATOM 975 O MET A 102 3.620 12.131 -2.232 1.00 0.00 O ATOM 976 CB MET A 102 0.515 13.078 -2.188 1.00 0.00 C ATOM 977 CG MET A 102 0.458 13.613 -0.765 1.00 0.00 C ATOM 978 SD MET A 102 -0.201 15.290 -0.680 1.00 0.00 S ATOM 979 CE MET A 102 -1.742 15.094 -1.572 1.00 0.00 C ATOM 980 H MET A 102 -0.494 10.879 -1.367 1.00 0.00 H ATOM 981 N THR A 103 2.606 11.510 -0.321 1.00 0.00 N ATOM 982 CA THR A 103 3.831 11.538 0.469 1.00 0.00 C ATOM 983 C THR A 103 4.699 10.319 0.172 1.00 0.00 C ATOM 984 O THR A 103 5.909 10.438 -0.018 1.00 0.00 O ATOM 985 CB THR A 103 3.496 11.590 1.961 1.00 0.00 C ATOM 986 OG1 THR A 103 2.690 12.717 2.255 1.00 0.00 O ATOM 987 CG2 THR A 103 4.719 11.657 2.849 1.00 0.00 C ATOM 988 HG1 THR A 103 1.847 12.662 1.739 1.00 0.00 H ATOM 989 H THR A 103 1.712 11.248 0.140 1.00 0.00 H ATOM 990 N LEU A 104 4.072 9.148 0.134 1.00 0.00 N ATOM 991 CA LEU A 104 4.786 7.906 -0.140 1.00 0.00 C ATOM 992 C LEU A 104 5.487 7.965 -1.494 1.00 0.00 C ATOM 993 O LEU A 104 6.535 7.349 -1.689 1.00 0.00 O ATOM 994 CB LEU A 104 3.820 6.720 -0.104 1.00 0.00 C ATOM 995 CG LEU A 104 3.616 6.092 1.276 1.00 0.00 C ATOM 996 CD1 LEU A 104 2.165 5.678 1.466 1.00 0.00 C ATOM 997 CD2 LEU A 104 4.541 4.899 1.460 1.00 0.00 C ATOM 998 H LEU A 104 3.046 9.116 0.304 1.00 0.00 H ATOM 999 N GLN A 105 4.901 8.709 -2.426 1.00 0.00 N ATOM 1000 CA GLN A 105 5.470 8.848 -3.762 1.00 0.00 C ATOM 1001 C GLN A 105 6.764 9.654 -3.723 1.00 0.00 C ATOM 1002 O GLN A 105 7.663 9.443 -4.537 1.00 0.00 O ATOM 1003 CB GLN A 105 4.465 9.519 -4.699 1.00 0.00 C ATOM 1004 CG GLN A 105 3.540 8.539 -5.403 1.00 0.00 C ATOM 1005 CD GLN A 105 4.223 7.812 -6.546 1.00 0.00 C ATOM 1006 OE1 GLN A 105 4.296 6.583 -6.559 1.00 0.00 O ATOM 1007 NE2 GLN A 105 4.728 8.570 -7.512 1.00 0.00 N ATOM 1008 HE22 GLN A 105 4.643 9.605 -7.459 1.00 0.00 H ATOM 1009 HE21 GLN A 105 5.209 8.129 -8.322 1.00 0.00 H ATOM 1010 H GLN A 105 4.015 9.204 -2.198 1.00 0.00 H ATOM 1011 N GLN A 106 6.851 10.580 -2.773 1.00 0.00 N ATOM 1012 CA GLN A 106 8.036 11.418 -2.630 1.00 0.00 C ATOM 1013 C GLN A 106 9.118 10.702 -1.829 1.00 0.00 C ATOM 1014 O GLN A 106 10.309 10.865 -2.093 1.00 0.00 O ATOM 1015 CB GLN A 106 7.671 12.739 -1.950 1.00 0.00 C ATOM 1016 CG GLN A 106 7.198 13.812 -2.918 1.00 0.00 C ATOM 1017 CD GLN A 106 8.281 14.238 -3.890 1.00 0.00 C ATOM 1018 OE1 GLN A 106 9.333 14.734 -3.488 1.00 0.00 O ATOM 1019 NE2 GLN A 106 8.027 14.046 -5.180 1.00 0.00 N ATOM 1020 HE22 GLN A 106 7.124 13.623 -5.475 1.00 0.00 H ATOM 1021 HE21 GLN A 106 8.731 14.319 -5.895 1.00 0.00 H ATOM 1022 H GLN A 106 6.055 10.710 -2.116 1.00 0.00 H ATOM 1023 N ILE A 107 8.696 9.910 -0.849 1.00 0.00 N ATOM 1024 CA ILE A 107 9.630 9.170 -0.009 1.00 0.00 C ATOM 1025 C ILE A 107 10.398 8.133 -0.823 1.00 0.00 C ATOM 1026 O ILE A 107 11.618 8.021 -0.710 1.00 0.00 O ATOM 1027 CB ILE A 107 8.902 8.463 1.152 1.00 0.00 C ATOM 1028 CG1 ILE A 107 8.037 9.461 1.925 1.00 0.00 C ATOM 1029 CG2 ILE A 107 9.906 7.795 2.082 1.00 0.00 C ATOM 1030 CD1 ILE A 107 6.785 8.847 2.511 1.00 0.00 C ATOM 1031 H ILE A 107 7.675 9.816 -0.677 1.00 0.00 H ATOM 1032 N ILE A 108 9.675 7.377 -1.642 1.00 0.00 N ATOM 1033 CA ILE A 108 10.290 6.349 -2.474 1.00 0.00 C ATOM 1034 C ILE A 108 11.002 6.966 -3.673 1.00 0.00 C ATOM 1035 O ILE A 108 12.069 6.505 -4.078 1.00 0.00 O ATOM 1036 CB ILE A 108 9.245 5.335 -2.979 1.00 0.00 C ATOM 1037 CG1 ILE A 108 8.385 4.834 -1.818 1.00 0.00 C ATOM 1038 CG2 ILE A 108 9.931 4.171 -3.678 1.00 0.00 C ATOM 1039 CD1 ILE A 108 7.102 4.164 -2.261 1.00 0.00 C ATOM 1040 H ILE A 108 8.646 7.522 -1.691 1.00 0.00 H ATOM 1041 N SER A 109 10.404 8.009 -4.239 1.00 0.00 N ATOM 1042 CA SER A 109 10.981 8.688 -5.393 1.00 0.00 C ATOM 1043 C SER A 109 12.303 9.358 -5.031 1.00 0.00 C ATOM 1044 O SER A 109 13.175 9.532 -5.883 1.00 0.00 O ATOM 1045 CB SER A 109 10.002 9.729 -5.939 1.00 0.00 C ATOM 1046 OG SER A 109 10.582 10.467 -7.001 1.00 0.00 O ATOM 1047 HG SER A 109 11.391 10.934 -6.674 1.00 0.00 H ATOM 1048 H SER A 109 9.502 8.349 -3.849 1.00 0.00 H ATOM 1049 N ARG A 110 12.445 9.736 -3.765 1.00 0.00 N ATOM 1050 CA ARG A 110 13.661 10.390 -3.294 1.00 0.00 C ATOM 1051 C ARG A 110 14.712 9.365 -2.879 1.00 0.00 C ATOM 1052 O ARG A 110 15.912 9.630 -2.950 1.00 0.00 O ATOM 1053 CB ARG A 110 13.344 11.315 -2.118 1.00 0.00 C ATOM 1054 CG ARG A 110 12.970 12.727 -2.538 1.00 0.00 C ATOM 1055 CD ARG A 110 12.873 13.657 -1.339 1.00 0.00 C ATOM 1056 NE ARG A 110 11.807 14.643 -1.496 1.00 0.00 N ATOM 1057 CZ ARG A 110 11.278 15.330 -0.486 1.00 0.00 C ATOM 1058 NH1 ARG A 110 11.713 15.142 0.754 1.00 0.00 N ATOM 1059 NH2 ARG A 110 10.311 16.208 -0.716 1.00 0.00 N ATOM 1060 HE ARG A 110 11.440 14.819 -2.453 1.00 0.00 H ATOM 1061 HH12 ARG A 110 11.296 15.682 1.539 1.00 0.00 H ATOM 1062 HH11 ARG A 110 12.471 14.455 0.941 1.00 0.00 H ATOM 1063 HH22 ARG A 110 9.898 16.745 0.073 1.00 0.00 H ATOM 1064 HH21 ARG A 110 9.966 16.360 -1.685 1.00 0.00 H ATOM 1065 H ARG A 110 11.670 9.561 -3.094 1.00 0.00 H ATOM 1066 N TYR A 111 14.257 8.195 -2.442 1.00 0.00 N ATOM 1067 CA TYR A 111 15.164 7.136 -2.012 1.00 0.00 C ATOM 1068 C TYR A 111 15.429 6.134 -3.136 1.00 0.00 C ATOM 1069 O TYR A 111 16.330 5.302 -3.033 1.00 0.00 O ATOM 1070 CB TYR A 111 14.590 6.409 -0.793 1.00 0.00 C ATOM 1071 CG TYR A 111 14.338 7.314 0.394 1.00 0.00 C ATOM 1072 CD1 TYR A 111 15.159 8.406 0.650 1.00 0.00 C ATOM 1073 CD2 TYR A 111 13.279 7.073 1.261 1.00 0.00 C ATOM 1074 CE1 TYR A 111 14.932 9.232 1.735 1.00 0.00 C ATOM 1075 CE2 TYR A 111 13.045 7.895 2.347 1.00 0.00 C ATOM 1076 CZ TYR A 111 13.873 8.972 2.579 1.00 0.00 C ATOM 1077 OH TYR A 111 13.643 9.792 3.660 1.00 0.00 O ATOM 1078 HH TYR A 111 13.699 9.261 4.494 1.00 0.00 H ATOM 1079 H TYR A 111 13.231 8.031 -2.406 1.00 0.00 H ATOM 1080 N LYS A 112 14.645 6.215 -4.208 1.00 0.00 N ATOM 1081 CA LYS A 112 14.809 5.310 -5.340 1.00 0.00 C ATOM 1082 C LYS A 112 15.760 5.900 -6.378 1.00 0.00 C ATOM 1083 O LYS A 112 16.443 5.168 -7.094 1.00 0.00 O ATOM 1084 CB LYS A 112 13.452 5.007 -5.981 1.00 0.00 C ATOM 1085 CG LYS A 112 12.839 6.192 -6.711 1.00 0.00 C ATOM 1086 CD LYS A 112 13.229 6.203 -8.180 1.00 0.00 C ATOM 1087 CE LYS A 112 12.167 5.539 -9.043 1.00 0.00 C ATOM 1088 NZ LYS A 112 12.768 4.739 -10.146 1.00 0.00 N ATOM 1089 HZ1 LYS A 112 13.339 5.361 -10.753 1.00 0.00 H ATOM 1090 HZ2 LYS A 112 13.373 3.995 -9.743 1.00 0.00 H ATOM 1091 HZ3 LYS A 112 12.010 4.304 -10.710 1.00 0.00 H ATOM 1092 H LYS A 112 13.899 6.939 -4.239 1.00 0.00 H ATOM 1093 N ASP A 113 15.798 7.227 -6.453 1.00 0.00 N ATOM 1094 CA ASP A 113 16.666 7.913 -7.404 1.00 0.00 C ATOM 1095 C ASP A 113 18.029 8.206 -6.785 1.00 0.00 C ATOM 1096 O ASP A 113 19.046 8.223 -7.478 1.00 0.00 O ATOM 1097 CB ASP A 113 16.015 9.216 -7.871 1.00 0.00 C ATOM 1098 CG ASP A 113 15.183 9.029 -9.125 1.00 0.00 C ATOM 1099 OD1 ASP A 113 15.639 8.311 -10.039 1.00 0.00 O ATOM 1100 OD2 ASP A 113 14.074 9.601 -9.192 1.00 0.00 O ATOM 1101 H ASP A 113 15.195 7.789 -5.819 1.00 0.00 H ATOM 1102 N ALA A 114 18.043 8.435 -5.476 1.00 0.00 N ATOM 1103 CA ALA A 114 19.281 8.727 -4.764 1.00 0.00 C ATOM 1104 C ALA A 114 20.165 7.489 -4.670 1.00 0.00 C ATOM 1105 O ALA A 114 21.354 7.537 -4.988 1.00 0.00 O ATOM 1106 CB ALA A 114 18.976 9.267 -3.375 1.00 0.00 C ATOM 1107 H ALA A 114 17.148 8.405 -4.946 1.00 0.00 H ATOM 1108 N ASP A 115 19.578 6.380 -4.231 1.00 0.00 N ATOM 1109 CA ASP A 115 20.314 5.128 -4.095 1.00 0.00 C ATOM 1110 C ASP A 115 21.468 5.280 -3.111 1.00 0.00 C ATOM 1111 O ASP A 115 21.337 4.795 -1.967 1.00 0.00 O ATOM 1112 CB ASP A 115 20.845 4.674 -5.456 1.00 0.00 C ATOM 1113 CG ASP A 115 21.399 3.263 -5.419 1.00 0.00 C ATOM 1114 OD1 ASP A 115 20.600 2.308 -5.520 1.00 0.00 O ATOM 1115 OD2 ASP A 115 22.632 3.113 -5.289 1.00 0.00 O ATOM 1116 OXT ASP A 115 22.495 5.880 -3.492 1.00 0.00 O ATOM 1117 H ASP A 115 18.569 6.406 -3.978 1.00 0.00 H TER 1118 ASP A 115 HETATM 1119 N ASP A 1 -17.087 -14.485 -1.694 1.00 0.24 N HETATM 1120 CA ASP A 1 -15.980 -14.479 -2.643 1.00 0.08 C HETATM 1121 C ASP A 1 -15.650 -13.057 -3.085 1.00 0.23 C HETATM 1122 O ASP A 1 -16.060 -12.620 -4.160 1.00 -0.39 O HETATM 1123 N ASP A 1 -14.906 -12.341 -2.249 1.00 -0.26 N HETATM 1124 CA ASP A 1 -14.520 -10.967 -2.554 1.00 0.13 C HETATM 1125 C ASP A 1 -13.028 -10.742 -2.310 1.00 0.20 C HETATM 1126 O ASP A 1 -12.558 -9.604 -2.307 1.00 -0.39 O HETATM 1127 N ASP A 1 -12.286 -11.828 -2.107 1.00 -0.26 N HETATM 1128 CA ASP A 1 -10.851 -11.737 -1.864 1.00 0.14 C HETATM 1129 C ASP A 1 -10.105 -11.362 -3.141 1.00 0.21 C HETATM 1130 O ASP A 1 -9.347 -10.392 -3.167 1.00 -0.39 O HETATM 1131 N ASP A 1 -10.325 -12.137 -4.198 1.00 -0.26 N HETATM 1132 CA ASP A 1 -9.674 -11.886 -5.479 1.00 0.13 C HETATM 1133 C ASP A 1 -10.030 -10.501 -6.009 1.00 0.20 C HETATM 1134 O ASP A 1 -9.177 -9.791 -6.542 1.00 -0.39 O HETATM 1135 N ASP A 1 -11.295 -10.123 -5.859 1.00 -0.26 N HETATM 1136 CA ASP A 1 -11.765 -8.823 -6.322 1.00 0.15 C HETATM 1137 C ASP A 1 -11.018 -7.692 -5.622 1.00 0.21 C HETATM 1138 O ASP A 1 -10.836 -6.612 -6.185 1.00 -0.39 O HETATM 1139 N ASP A 1 -10.587 -7.947 -4.391 1.00 -0.26 N HETATM 1140 CA ASP A 1 -9.859 -6.950 -3.613 1.00 0.14 C HETATM 1141 C ASP A 1 -8.592 -6.507 -4.338 1.00 0.21 C HETATM 1142 O ASP A 1 -8.131 -5.378 -4.170 1.00 -0.39 O HETATM 1143 N ASP A 1 -8.032 -7.404 -5.145 1.00 -0.26 N HETATM 1144 CA ASP A 1 -6.818 -7.103 -5.894 1.00 0.14 C HETATM 1145 C ASP A 1 -7.131 -6.256 -7.123 1.00 0.21 C HETATM 1146 O ASP A 1 -6.309 -5.451 -7.561 1.00 -0.39 O HETATM 1147 N ASP A 1 -8.325 -6.443 -7.677 1.00 -0.26 N HETATM 1148 CA ASP A 1 -8.746 -5.695 -8.856 1.00 0.14 C HETATM 1149 C ASP A 1 -9.026 -4.237 -8.506 1.00 0.21 C HETATM 1150 O ASP A 1 -8.645 -3.328 -9.243 1.00 -0.39 O HETATM 1151 N ASP A 1 -9.695 -4.022 -7.378 1.00 -0.26 N HETATM 1152 CA ASP A 1 -10.026 -2.674 -6.930 1.00 0.13 C HETATM 1153 C ASP A 1 -8.767 -1.831 -6.739 1.00 0.20 C HETATM 1154 O ASP A 1 -8.804 -0.607 -6.864 1.00 -0.39 O HETATM 1155 N ASP A 1 -7.655 -2.493 -6.436 1.00 -0.26 N HETATM 1156 CA ASP A 1 -6.388 -1.801 -6.228 1.00 0.14 C HETATM 1157 C ASP A 1 -5.496 -1.915 -7.460 1.00 0.21 C HETATM 1158 O ASP A 1 -4.710 -1.014 -7.754 1.00 -0.39 O HETATM 1159 N ASP A 1 -5.624 -3.026 -8.177 1.00 -0.26 N HETATM 1160 CA ASP A 1 -4.829 -3.256 -9.378 1.00 0.13 C HETATM 1161 C ASP A 1 -5.133 -2.205 -10.441 1.00 0.20 C HETATM 1162 O ASP A 1 -4.246 -1.467 -10.870 1.00 -0.39 O HETATM 1163 N ASP A 1 -6.392 -2.143 -10.862 1.00 -0.26 N HETATM 1164 CA ASP A 1 -6.813 -1.182 -11.874 1.00 0.16 C HETATM 1165 C ASP A 1 -7.492 0.023 -11.232 1.00 0.21 C HETATM 1166 O ASP A 1 -7.553 0.134 -10.007 1.00 -0.39 O HETATM 1167 N ASP A 1 -8.002 0.924 -12.066 1.00 -0.26 N HETATM 1168 CA ASP A 1 -8.677 2.121 -11.579 1.00 0.15 C HETATM 1169 C ASP A 1 -9.729 2.596 -12.577 1.00 0.22 C HETATM 1170 O ASP A 1 -10.921 2.624 -12.271 1.00 -0.41 O HETATM 1171 O1 ASP A 1 -9.373 2.964 -13.728 1.00 -0.41 O HETATM 1172 CB ASP A 1 -7.662 3.235 -11.321 1.00 0.09 C HETATM 1173 OG1 ASP A 1 -6.733 3.324 -12.387 1.00 -0.39 O HETATM 1174 H ASP A 1 -7.197 3.512 -13.195 1.00 0.21 H HETATM 1175 CG2 ASP A 1 -6.876 3.044 -10.042 1.00 -0.04 C HETATM 1176 H ASP A 1 -6.168 3.877 -9.919 1.00 0.03 H HETATM 1177 H ASP A 1 -6.321 2.095 -10.091 1.00 0.03 H HETATM 1178 H ASP A 1 -7.567 3.021 -9.187 1.00 0.03 H HETATM 1179 H ASP A 1 -8.215 4.183 -11.250 1.00 0.06 H HETATM 1180 H ASP A 1 -9.179 1.877 -10.631 1.00 0.08 H HETATM 1181 H ASP A 1 -7.921 0.777 -13.052 1.00 0.19 H HETATM 1182 CB ASP A 1 -7.763 -1.845 -12.873 1.00 0.09 C HETATM 1183 OG1 ASP A 1 -8.972 -2.224 -12.239 1.00 -0.39 O HETATM 1184 H ASP A 1 -8.783 -2.839 -11.540 1.00 0.21 H HETATM 1185 CG2 ASP A 1 -7.180 -3.079 -13.525 1.00 -0.03 C HETATM 1186 H ASP A 1 -7.912 -3.503 -14.228 1.00 0.03 H HETATM 1187 H ASP A 1 -6.940 -3.824 -12.752 1.00 0.03 H HETATM 1188 H ASP A 1 -6.264 -2.808 -14.070 1.00 0.03 H HETATM 1189 H ASP A 1 -7.989 -1.111 -13.660 1.00 0.06 H HETATM 1190 H ASP A 1 -5.921 -0.833 -12.415 1.00 0.08 H HETATM 1191 H ASP A 1 -7.067 -2.771 -10.475 1.00 0.19 H HETATM 1192 CB ASP A 1 -5.100 -4.654 -9.935 1.00 -0.00 C HETATM 1193 CG ASP A 1 -4.210 -5.731 -9.336 1.00 0.00 C HETATM 1194 CD ASP A 1 -2.960 -5.977 -10.158 1.00 0.04 C HETATM 1195 OE1 ASP A 1 -2.384 -4.995 -10.672 1.00 -0.57 O HETATM 1196 OE2 ASP A 1 -2.556 -7.152 -10.288 1.00 -0.57 O HETATM 1197 H ASP A 1 -4.782 -6.668 -9.276 1.00 0.04 H HETATM 1198 H ASP A 1 -3.911 -5.419 -8.325 1.00 0.04 H HETATM 1199 H ASP A 1 -4.936 -4.633 -11.023 1.00 0.03 H HETATM 1200 H ASP A 1 -6.148 -4.914 -9.727 1.00 0.03 H HETATM 1201 H ASP A 1 -3.765 -3.185 -9.110 1.00 0.08 H HETATM 1202 H ASP A 1 -6.281 -3.721 -7.886 1.00 0.19 H HETATM 1203 CB ASP A 1 -5.666 -2.373 -5.006 1.00 0.02 C HETATM 1204 CG ASP A 1 -6.383 -2.114 -3.712 1.00 -0.04 C HETATM 1205 CD1 ASP A 1 -6.689 -0.820 -3.322 1.00 -0.06 C HETATM 1206 CE1 ASP A 1 -7.350 -0.578 -2.132 1.00 -0.07 C HETATM 1207 CZ ASP A 1 -7.711 -1.634 -1.318 1.00 -0.07 C HETATM 1208 CE2 ASP A 1 -7.411 -2.928 -1.696 1.00 -0.07 C HETATM 1209 CD2 ASP A 1 -6.751 -3.164 -2.886 1.00 -0.06 C HETATM 1210 H ASP A 1 -6.518 -4.182 -3.177 1.00 0.06 H HETATM 1211 H ASP A 1 -7.694 -3.758 -1.059 1.00 0.06 H HETATM 1212 H ASP A 1 -8.229 -1.447 -0.384 1.00 0.06 H HETATM 1213 H ASP A 1 -7.585 0.439 -1.838 1.00 0.06 H HETATM 1214 H ASP A 1 -6.407 0.012 -3.957 1.00 0.06 H HETATM 1215 H ASP A 1 -4.666 -1.918 -4.947 1.00 0.05 H HETATM 1216 H ASP A 1 -5.567 -3.461 -5.138 1.00 0.05 H HETATM 1217 H ASP A 1 -6.598 -0.737 -6.046 1.00 0.08 H HETATM 1218 H ASP A 1 -7.688 -3.489 -6.349 1.00 0.19 H HETATM 1219 CB ASP A 1 -10.825 -2.701 -5.611 1.00 -0.00 C HETATM 1220 CG1 ASP A 1 -11.220 -1.283 -5.193 1.00 -0.05 C HETATM 1221 CD1 ASP A 1 -12.031 -1.232 -3.917 1.00 -0.06 C HETATM 1222 H ASP A 1 -12.277 -0.186 -3.680 1.00 0.02 H HETATM 1223 H ASP A 1 -11.446 -1.666 -3.093 1.00 0.02 H HETATM 1224 H ASP A 1 -12.960 -1.806 -4.050 1.00 0.02 H HETATM 1225 H ASP A 1 -11.816 -0.835 -6.002 1.00 0.03 H HETATM 1226 H ASP A 1 -10.302 -0.695 -5.045 1.00 0.03 H HETATM 1227 CG2 ASP A 1 -10.018 -3.379 -4.513 1.00 -0.06 C HETATM 1228 H ASP A 1 -9.745 -4.395 -4.833 1.00 0.02 H HETATM 1229 H ASP A 1 -10.621 -3.434 -3.595 1.00 0.02 H HETATM 1230 H ASP A 1 -9.105 -2.798 -4.317 1.00 0.02 H HETATM 1231 H ASP A 1 -11.744 -3.283 -5.774 1.00 0.03 H HETATM 1232 H ASP A 1 -10.648 -2.201 -7.704 1.00 0.08 H HETATM 1233 H ASP A 1 -9.979 -4.804 -6.823 1.00 0.19 H HETATM 1234 CB ASP A 1 -9.993 -6.333 -9.471 1.00 0.02 C HETATM 1235 CG ASP A 1 -9.685 -7.356 -10.542 1.00 -0.05 C HETATM 1236 CD1 ASP A 1 -9.490 -6.970 -11.862 1.00 -0.07 C HETATM 1237 CE1 ASP A 1 -9.208 -7.901 -12.843 1.00 -0.04 C HETATM 1238 CZ ASP A 1 -9.118 -9.236 -12.511 1.00 0.08 C HETATM 1239 CE2 ASP A 1 -9.307 -9.644 -11.207 1.00 -0.04 C HETATM 1240 CD2 ASP A 1 -9.589 -8.706 -10.232 1.00 -0.07 C HETATM 1241 H ASP A 1 -9.738 -9.030 -9.208 1.00 0.05 H HETATM 1242 H ASP A 1 -9.235 -10.694 -10.948 1.00 0.05 H HETATM 1243 OH ASP A 1 -8.837 -10.166 -13.485 1.00 -0.34 O HETATM 1244 H ASP A 1 -8.736 -9.726 -14.321 1.00 0.25 H HETATM 1245 H ASP A 1 -9.058 -7.583 -13.869 1.00 0.05 H HETATM 1246 H ASP A 1 -9.560 -5.921 -12.127 1.00 0.05 H HETATM 1247 H ASP A 1 -10.607 -5.537 -9.917 1.00 0.05 H HETATM 1248 H ASP A 1 -10.561 -6.829 -8.670 1.00 0.05 H HETATM 1249 H ASP A 1 -7.933 -5.726 -9.597 1.00 0.08 H HETATM 1250 H ASP A 1 -8.950 -7.113 -7.276 1.00 0.19 H HETATM 1251 CB ASP A 1 -6.121 -8.398 -6.317 1.00 0.04 C HETATM 1252 CG ASP A 1 -4.695 -8.164 -6.774 1.00 0.04 C HETATM 1253 OD1 ASP A 1 -3.973 -7.399 -6.100 1.00 -0.57 O HETATM 1254 OD2 ASP A 1 -4.299 -8.746 -7.806 1.00 -0.57 O HETATM 1255 H ASP A 1 -6.687 -8.850 -7.144 1.00 0.05 H HETATM 1256 H ASP A 1 -6.109 -9.088 -5.461 1.00 0.05 H HETATM 1257 H ASP A 1 -6.139 -6.535 -5.242 1.00 0.08 H HETATM 1258 H ASP A 1 -8.454 -8.306 -5.240 1.00 0.19 H HETATM 1259 CB ASP A 1 -9.504 -7.509 -2.233 1.00 0.00 C HETATM 1260 CG ASP A 1 -9.731 -6.533 -1.120 1.00 -0.04 C HETATM 1261 CD1 ASP A 1 -8.882 -6.254 -0.088 1.00 0.02 C HETATM 1262 NE1 ASP A 1 -9.436 -5.304 0.735 1.00 -0.29 N HETATM 1263 CE2 ASP A 1 -10.665 -4.952 0.242 1.00 0.06 C HETATM 1264 CD2 ASP A 1 -10.884 -5.706 -0.926 1.00 -0.02 C HETATM 1265 CE3 ASP A 1 -12.081 -5.529 -1.627 1.00 -0.07 C HETATM 1266 CZ3 ASP A 1 -13.006 -4.621 -1.148 1.00 -0.08 C HETATM 1267 CH2 ASP A 1 -12.760 -3.884 0.017 1.00 -0.08 C HETATM 1268 CZ2 ASP A 1 -11.598 -4.037 0.724 1.00 -0.04 C HETATM 1269 H ASP A 1 -11.411 -3.467 1.627 1.00 0.05 H HETATM 1270 H ASP A 1 -13.505 -3.178 0.366 1.00 0.05 H HETATM 1271 H ASP A 1 -13.938 -4.477 -1.683 1.00 0.05 H HETATM 1272 H ASP A 1 -12.280 -6.094 -2.530 1.00 0.05 H HETATM 1273 H ASP A 1 -8.999 -4.919 1.584 1.00 0.22 H HETATM 1274 H ASP A 1 -7.908 -6.717 0.061 1.00 0.08 H HETATM 1275 H ASP A 1 -8.442 -7.795 -2.235 1.00 0.04 H HETATM 1276 H ASP A 1 -10.123 -8.399 -2.048 1.00 0.04 H HETATM 1277 H ASP A 1 -10.508 -6.072 -3.479 1.00 0.08 H HETATM 1278 H ASP A 1 -10.766 -8.845 -3.988 1.00 0.19 H HETATM 1279 CB ASP A 1 -13.269 -8.684 -6.078 1.00 0.08 C HETATM 1280 OG ASP A 1 -13.897 -7.990 -7.143 1.00 -0.39 O HETATM 1281 H ASP A 1 -14.828 -7.918 -6.967 1.00 0.21 H HETATM 1282 H ASP A 1 -13.431 -8.129 -5.142 1.00 0.06 H HETATM 1283 H ASP A 1 -13.713 -9.687 -5.991 1.00 0.06 H HETATM 1284 H ASP A 1 -11.576 -8.750 -7.403 1.00 0.08 H HETATM 1285 H ASP A 1 -11.941 -10.746 -5.417 1.00 0.19 H HETATM 1286 CB ASP A 1 -10.076 -12.954 -6.497 1.00 -0.00 C HETATM 1287 CG ASP A 1 -11.580 -13.127 -6.636 1.00 0.00 C HETATM 1288 CD ASP A 1 -12.134 -12.436 -7.867 1.00 0.04 C HETATM 1289 OE1 ASP A 1 -11.691 -11.307 -8.165 1.00 -0.57 O HETATM 1290 OE2 ASP A 1 -13.011 -13.025 -8.534 1.00 -0.57 O HETATM 1291 H ASP A 1 -12.067 -12.704 -5.745 1.00 0.04 H HETATM 1292 H ASP A 1 -11.807 -14.201 -6.703 1.00 0.04 H HETATM 1293 H ASP A 1 -9.643 -13.915 -6.182 1.00 0.03 H HETATM 1294 H ASP A 1 -9.666 -12.671 -7.478 1.00 0.03 H HETATM 1295 H ASP A 1 -8.585 -11.934 -5.331 1.00 0.08 H HETATM 1296 H ASP A 1 -10.952 -12.911 -4.113 1.00 0.19 H HETATM 1297 CB ASP A 1 -10.319 -13.064 -1.321 1.00 0.04 C HETATM 1298 CG ASP A 1 -10.733 -13.307 0.117 1.00 0.04 C HETATM 1299 OD1 ASP A 1 -11.909 -13.659 0.345 1.00 -0.57 O HETATM 1300 OD2 ASP A 1 -9.880 -13.146 1.016 1.00 -0.57 O HETATM 1301 H ASP A 1 -9.220 -13.053 -1.375 1.00 0.05 H HETATM 1302 H ASP A 1 -10.709 -13.883 -1.944 1.00 0.05 H HETATM 1303 H ASP A 1 -10.674 -10.953 -1.113 1.00 0.08 H HETATM 1304 H ASP A 1 -12.723 -12.727 -2.121 1.00 0.19 H HETATM 1305 CB ASP A 1 -15.338 -9.989 -1.709 1.00 -0.01 C HETATM 1306 CG ASP A 1 -16.854 -10.162 -1.804 1.00 -0.04 C HETATM 1307 CD1 ASP A 1 -17.543 -9.489 -0.627 1.00 -0.06 C HETATM 1308 H ASP A 1 -18.631 -9.624 -0.713 1.00 0.02 H HETATM 1309 H ASP A 1 -17.306 -8.415 -0.628 1.00 0.02 H HETATM 1310 H ASP A 1 -17.191 -9.941 0.312 1.00 0.02 H HETATM 1311 CD2 ASP A 1 -17.372 -9.601 -3.120 1.00 -0.06 C HETATM 1312 H ASP A 1 -16.862 -10.100 -3.957 1.00 0.02 H HETATM 1313 H ASP A 1 -17.173 -8.520 -3.161 1.00 0.02 H HETATM 1314 H ASP A 1 -18.455 -9.778 -3.193 1.00 0.02 H HETATM 1315 H ASP A 1 -17.083 -11.237 -1.771 1.00 0.03 H HETATM 1316 H ASP A 1 -15.090 -8.968 -2.034 1.00 0.03 H HETATM 1317 H ASP A 1 -15.045 -10.120 -0.657 1.00 0.03 H HETATM 1318 H ASP A 1 -14.731 -10.776 -3.616 1.00 0.08 H HETATM 1319 H ASP A 1 -14.603 -12.754 -1.390 1.00 0.19 H HETATM 1320 CB ASP A 1 -16.322 -15.338 -3.862 1.00 0.06 C HETATM 1321 CG ASP A 1 -15.894 -16.782 -3.690 1.00 0.04 C HETATM 1322 OD1 ASP A 1 -14.771 -17.014 -3.196 1.00 -0.57 O HETATM 1323 OD2 ASP A 1 -16.683 -17.682 -4.048 1.00 -0.57 O HETATM 1324 H ASP A 1 -15.812 -14.921 -4.743 1.00 0.05 H HETATM 1325 H ASP A 1 -17.410 -15.309 -4.021 1.00 0.05 H HETATM 1326 H ASP A 1 -15.095 -14.906 -2.149 1.00 0.11 H HETATM 1327 H ASP A 1 -17.287 -15.433 -1.417 1.00 0.20 H HETATM 1328 H ASP A 1 -17.903 -14.083 -2.127 1.00 0.20 H HETATM 1329 H ASP A 1 -16.836 -13.943 -0.882 1.00 0.20 H CONECT 1 2 7 8 9 CONECT 8 1 CONECT 9 1 CONECT 1119 1120 1327 1328 1329 CONECT 1120 1119 1121 1320 1326 CONECT 1121 1120 1122 1123 CONECT 1122 1121 CONECT 1123 1121 1124 1319 CONECT 1124 1123 1125 1305 1318 CONECT 1125 1124 1126 1127 CONECT 1126 1125 CONECT 1127 1125 1128 1304 CONECT 1128 1127 1129 1297 1303 CONECT 1129 1128 1130 1131 CONECT 1130 1129 CONECT 1131 1129 1132 1296 CONECT 1132 1131 1133 1286 1295 CONECT 1133 1132 1134 1135 CONECT 1134 1133 CONECT 1135 1133 1136 1285 CONECT 1136 1135 1137 1279 1284 CONECT 1137 1136 1138 1139 CONECT 1138 1137 CONECT 1139 1137 1140 1278 CONECT 1140 1139 1141 1259 1277 CONECT 1141 1140 1142 1143 CONECT 1142 1141 CONECT 1143 1141 1144 1258 CONECT 1144 1143 1145 1251 1257 CONECT 1145 1144 1146 1147 CONECT 1146 1145 CONECT 1147 1145 1148 1250 CONECT 1148 1147 1149 1234 1249 CONECT 1149 1148 1150 1151 CONECT 1150 1149 CONECT 1151 1149 1152 1233 CONECT 1152 1151 1153 1219 1232 CONECT 1153 1152 1154 1155 CONECT 1154 1153 CONECT 1155 1153 1156 1218 CONECT 1156 1155 1157 1203 1217 CONECT 1157 1156 1158 1159 CONECT 1158 1157 CONECT 1159 1157 1160 1202 CONECT 1160 1159 1161 1192 1201 CONECT 1161 1160 1162 1163 CONECT 1162 1161 CONECT 1163 1161 1164 1191 CONECT 1164 1163 1165 1182 1190 CONECT 1165 1164 1166 1167 CONECT 1166 1165 CONECT 1167 1165 1168 1181 CONECT 1168 1167 1169 1172 1180 CONECT 1169 1168 1170 1171 CONECT 1170 1169 CONECT 1171 1169 CONECT 1172 1168 1173 1175 1179 CONECT 1173 1172 1174 CONECT 1174 1173 CONECT 1175 1172 1176 1177 1178 CONECT 1176 1175 CONECT 1177 1175 CONECT 1178 1175 CONECT 1179 1172 CONECT 1180 1168 CONECT 1181 1167 CONECT 1182 1164 1183 1185 1189 CONECT 1183 1182 1184 CONECT 1184 1183 CONECT 1185 1182 1186 1187 1188 CONECT 1186 1185 CONECT 1187 1185 CONECT 1188 1185 CONECT 1189 1182 CONECT 1190 1164 CONECT 1191 1163 CONECT 1192 1160 1193 1199 1200 CONECT 1193 1192 1194 1197 1198 CONECT 1194 1193 1195 1196 CONECT 1195 1194 CONECT 1196 1194 CONECT 1197 1193 CONECT 1198 1193 CONECT 1199 1192 CONECT 1200 1192 CONECT 1201 1160 CONECT 1202 1159 CONECT 1203 1156 1204 1215 1216 CONECT 1204 1203 1205 1209 CONECT 1205 1204 1206 1214 CONECT 1206 1205 1207 1213 CONECT 1207 1206 1208 1212 CONECT 1208 1207 1209 1211 CONECT 1209 1204 1208 1210 CONECT 1210 1209 CONECT 1211 1208 CONECT 1212 1207 CONECT 1213 1206 CONECT 1214 1205 CONECT 1215 1203 CONECT 1216 1203 CONECT 1217 1156 CONECT 1218 1155 CONECT 1219 1152 1220 1227 1231 CONECT 1220 1219 1221 1225 1226 CONECT 1221 1220 1222 1223 1224 CONECT 1222 1221 CONECT 1223 1221 CONECT 1224 1221 CONECT 1225 1220 CONECT 1226 1220 CONECT 1227 1219 1228 1229 1230 CONECT 1228 1227 CONECT 1229 1227 CONECT 1230 1227 CONECT 1231 1219 CONECT 1232 1152 CONECT 1233 1151 CONECT 1234 1148 1235 1247 1248 CONECT 1235 1234 1236 1240 CONECT 1236 1235 1237 1246 CONECT 1237 1236 1238 1245 CONECT 1238 1237 1239 1243 CONECT 1239 1238 1240 1242 CONECT 1240 1235 1239 1241 CONECT 1241 1240 CONECT 1242 1239 CONECT 1243 1238 1244 CONECT 1244 1243 CONECT 1245 1237 CONECT 1246 1236 CONECT 1247 1234 CONECT 1248 1234 CONECT 1249 1148 CONECT 1250 1147 CONECT 1251 1144 1252 1255 1256 CONECT 1252 1251 1253 1254 CONECT 1253 1252 CONECT 1254 1252 CONECT 1255 1251 CONECT 1256 1251 CONECT 1257 1144 CONECT 1258 1143 CONECT 1259 1140 1260 1275 1276 CONECT 1260 1259 1261 1264 CONECT 1261 1260 1262 1274 CONECT 1262 1261 1263 1273 CONECT 1263 1262 1264 1268 CONECT 1264 1260 1263 1265 CONECT 1265 1264 1266 1272 CONECT 1266 1265 1267 1271 CONECT 1267 1266 1268 1270 CONECT 1268 1263 1267 1269 CONECT 1269 1268 CONECT 1270 1267 CONECT 1271 1266 CONECT 1272 1265 CONECT 1273 1262 CONECT 1274 1261 CONECT 1275 1259 CONECT 1276 1259 CONECT 1277 1140 CONECT 1278 1139 CONECT 1279 1136 1280 1282 1283 CONECT 1280 1279 1281 CONECT 1281 1280 CONECT 1282 1279 CONECT 1283 1279 CONECT 1284 1136 CONECT 1285 1135 CONECT 1286 1132 1287 1293 1294 CONECT 1287 1286 1288 1291 1292 CONECT 1288 1287 1289 1290 CONECT 1289 1288 CONECT 1290 1288 CONECT 1291 1287 CONECT 1292 1287 CONECT 1293 1286 CONECT 1294 1286 CONECT 1295 1132 CONECT 1296 1131 CONECT 1297 1128 1298 1301 1302 CONECT 1298 1297 1299 1300 CONECT 1299 1298 CONECT 1300 1298 CONECT 1301 1297 CONECT 1302 1297 CONECT 1303 1128 CONECT 1304 1127 CONECT 1305 1124 1306 1316 1317 CONECT 1306 1305 1307 1311 1315 CONECT 1307 1306 1308 1309 1310 CONECT 1308 1307 CONECT 1309 1307 CONECT 1310 1307 CONECT 1311 1306 1312 1313 1314 CONECT 1312 1311 CONECT 1313 1311 CONECT 1314 1311 CONECT 1315 1306 CONECT 1316 1305 CONECT 1317 1305 CONECT 1318 1124 CONECT 1319 1123 CONECT 1320 1120 1321 1324 1325 CONECT 1321 1320 1322 1323 CONECT 1322 1321 CONECT 1323 1321 CONECT 1324 1320 CONECT 1325 1320 CONECT 1326 1120 CONECT 1327 1119 CONECT 1328 1119 CONECT 1329 1119 MASTER 0 0 0 0 0 0 0 0 1328 1 214 9 END
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Entry Information
PDB ID
2mkr
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Tfb1/p62 (yeast/human) subunit of the general transcription factor IIH (TFIIH)
Ligand Name
13-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=0.54uM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) Plos Pathog. Vol. 10: pp. e1004042-e1004042
Ligand Properties
Formula
C
7
4
H
1
0
1
N
1
4
O
2
8
Molecular Weight
1634.670
Exact Mass
1633.690
No. of atoms
217
No. of bonds
220
Polar Surface Area
697.35
LOGP Value
3.32 (
Computed with XLOGP3
)
-0.90 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 18
No. of Hydrogen Bond Acceptors: 28
No. of Rotatable Bonds: 60
No. of Nitrogen and Oxygen Atoms: 42
No. of Rings: 4
Canonical SMILES
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](O)C)CCC(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC(C)C)CC(=O)O)CCC(=O)O)CO)CC(=O)O)Cc1ccc(cc1)O)C
InChI String
InChI=1S/C74H100N14O28/c1-7-35(4)59(72(113)84-48(26-38-13-9-8-10-14-38)66(107)78-46(22-24-55(95)96)64(105)87-60(36(5)90)73(114)88-61(37(6)91)74(115)116)86-70(111)49(27-39-17-19-41(92)20-18-39)80-69(110)52(31-58(101)102)83-67(108)50(28-40-32-76-44-16-12-11-15-42(40)44)81-71(112)53(33-89)85-63(104)45(21-23-54(93)94)77-68(109)51(30-57(99)100)82-65(106)47(25-34(2)3)79-62(103)43(75)29-56(97)98/h8-20,32,34-37,43,45-53,59-61,76,89-92H,7,21-31,33,75H2,1-6H3,(H,77,109)(H,78,107)(H,79,103)(H,80,110)(H,81,112)(H,82,106)(H,83,108)(H,84,113)(H,85,104)(H,86,111)(H,87,105)(H,88,114)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,115,116)/p+1/t35-,36+,37+,43-,45-,46-,47-,48-,49-,50-,51-,52-,53-,59-,60-,61-/m0/s1
Links to External Databases
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UniProtKB AC
UniProt accession number (AC):
P12978
P32776
Entrez Gene ID
NCBI Entrez Gene ID:
3783761
851906
ASD
Information of known allosteric effects of PDB entries
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