Browse entries in the PDBbind-CN Database
HEADER 4UY1_COMPLEX COMPND 4UY1_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 122 GLY ILE LEU GLU LEU ALA GLY THR VAL GLY CYS VAL GLY SEQRES 2 A 122 PRO ARG THR PRO ILE ALA TYR MET LYS TYR GLY CYS PHE SEQRES 3 A 122 CYS GLY LEU GLY GLY HIS GLY GLN PRO ARG ASP ALA ILE SEQRES 4 A 122 ASP TRP CYS CYS HIS GLY HIS ASP CYS CYS TYR THR ARG SEQRES 5 A 122 ALA GLU GLU ALA GLY CYS SER PRO LYS THR GLU ARG TYR SEQRES 6 A 122 SER TRP GLN CYS VAL ASN GLN SER VAL LEU CYS GLY PRO SEQRES 7 A 122 ALA GLU ASN LYS CYS GLN GLU LEU LEU CYS LYS CYS ASP SEQRES 8 A 122 GLN GLU ILE ALA ASN CYS LEU ALA GLN THR GLU TYR ASN SEQRES 9 A 122 LEU LYS TYR LEU PHE TYR PRO GLN PHE LEU CYS GLU PRO SEQRES 10 A 122 ASP SER PRO LYS CYS HET CA A 1 1 HET TJM A 192 26 SSBOND 1 CYS A 27 CYS A 43 SSBOND 2 CYS A 11 CYS A 69 SSBOND 3 CYS A 58 CYS A 83 SSBOND 4 CYS A 76 CYS A 88 SSBOND 5 CYS A 49 CYS A 90 SSBOND 6 CYS A 42 CYS A 97 SSBOND 7 CYS A 25 CYS A 115 SSBOND 8 CYS A 48 CYS A 122 ATOM 1 N GLY A 1 -0.952 4.723 -8.183 1.00 25.64 N ATOM 2 CA GLY A 1 -2.031 3.733 -7.843 1.00 24.44 C ATOM 3 C GLY A 1 -1.494 2.412 -7.328 1.00 24.26 C ATOM 4 O GLY A 1 -0.293 2.271 -7.092 1.00 23.30 O ATOM 5 HN3 GLY A 1 -0.338 4.325 -8.922 1.00 0.00 H ATOM 6 HN2 GLY A 1 -0.387 4.924 -7.333 1.00 0.00 H ATOM 7 HN1 GLY A 1 -1.386 5.603 -8.528 1.00 0.00 H ATOM 8 N ILE A 2 -2.387 1.443 -7.154 1.00 24.15 N ATOM 9 CA ILE A 2 -2.027 0.140 -6.609 1.00 24.56 C ATOM 10 C ILE A 2 -1.036 -0.595 -7.523 1.00 23.67 C ATOM 11 O ILE A 2 -0.198 -1.351 -7.035 1.00 22.38 O ATOM 12 CB ILE A 2 -3.282 -0.745 -6.323 1.00 26.40 C ATOM 13 CG1 ILE A 2 -4.269 -0.063 -5.348 1.00 28.02 C ATOM 14 CG2 ILE A 2 -2.897 -2.075 -5.676 1.00 27.16 C ATOM 15 CD1 ILE A 2 -3.651 0.527 -4.092 1.00 29.23 C ATOM 16 H ILE A 2 -3.378 1.621 -7.416 1.00 0.00 H ATOM 17 N LEU A 3 -1.155 -0.390 -8.841 1.00 23.15 N ATOM 18 CA LEU A 3 -0.258 -1.029 -9.808 1.00 22.67 C ATOM 19 C LEU A 3 1.211 -0.617 -9.511 1.00 22.77 C ATOM 20 O LEU A 3 2.092 -1.474 -9.430 1.00 21.65 O ATOM 21 CB LEU A 3 -0.672 -0.683 -11.248 1.00 22.84 C ATOM 22 CG LEU A 3 -2.096 -1.101 -11.697 1.00 24.72 C ATOM 23 CD1 LEU A 3 -2.398 -0.698 -13.133 1.00 24.50 C ATOM 24 CD2 LEU A 3 -2.333 -2.594 -11.534 1.00 25.30 C ATOM 25 H LEU A 3 -1.905 0.241 -9.188 1.00 0.00 H ATOM 26 N GLU A 4 1.427 0.684 -9.272 1.00 21.28 N ATOM 27 CA GLU A 4 2.755 1.237 -8.988 1.00 21.67 C ATOM 28 C GLU A 4 3.196 0.915 -7.571 1.00 22.01 C ATOM 29 O GLU A 4 4.380 0.731 -7.336 1.00 22.10 O ATOM 30 CB GLU A 4 2.794 2.762 -9.195 1.00 21.63 C ATOM 31 CG GLU A 4 2.703 3.201 -10.655 1.00 22.58 C ATOM 32 CD GLU A 4 1.284 3.317 -11.184 1.00 23.52 C ATOM 33 OE1 GLU A 4 0.302 3.117 -10.429 1.00 24.48 O ATOM 34 OE2 GLU A 4 1.149 3.664 -12.361 1.00 22.98 O ATOM 35 H GLU A 4 0.614 1.332 -9.289 1.00 0.00 H ATOM 36 N LEU A 5 2.256 0.845 -6.626 1.00 20.72 N ATOM 37 CA LEU A 5 2.568 0.405 -5.248 1.00 20.92 C ATOM 38 C LEU A 5 3.148 -1.028 -5.221 1.00 21.45 C ATOM 39 O LEU A 5 4.157 -1.311 -4.560 1.00 21.38 O ATOM 40 CB LEU A 5 1.302 0.491 -4.384 1.00 20.58 C ATOM 41 CG LEU A 5 1.314 -0.100 -2.976 1.00 20.72 C ATOM 42 CD1 LEU A 5 2.414 0.540 -2.150 1.00 20.51 C ATOM 43 CD2 LEU A 5 -0.042 0.081 -2.293 1.00 20.54 C ATOM 44 H LEU A 5 1.278 1.107 -6.865 1.00 0.00 H ATOM 45 N ALA A 6 2.498 -1.933 -5.944 1.00 22.10 N ATOM 46 CA ALA A 6 2.996 -3.306 -6.098 1.00 22.07 C ATOM 47 C ALA A 6 4.422 -3.312 -6.675 1.00 21.48 C ATOM 48 O ALA A 6 5.349 -3.886 -6.086 1.00 22.42 O ATOM 49 CB ALA A 6 2.061 -4.099 -6.991 1.00 22.05 C ATOM 50 H ALA A 6 1.611 -1.662 -6.414 1.00 0.00 H ATOM 51 N GLY A 7 4.561 -2.651 -7.822 1.00 21.81 N ATOM 52 CA GLY A 7 5.844 -2.432 -8.521 1.00 21.14 C ATOM 53 C GLY A 7 6.985 -1.897 -7.680 1.00 20.39 C ATOM 54 O GLY A 7 8.068 -2.476 -7.628 1.00 21.18 O ATOM 55 H GLY A 7 3.702 -2.259 -8.259 1.00 0.00 H ATOM 56 N THR A 8 6.740 -0.807 -6.989 1.00 20.07 N ATOM 57 CA THR A 8 7.784 -0.184 -6.184 1.00 21.57 C ATOM 58 C THR A 8 8.240 -1.060 -5.025 1.00 22.07 C ATOM 59 O THR A 8 9.452 -1.180 -4.772 1.00 22.20 O ATOM 60 CB THR A 8 7.337 1.197 -5.693 1.00 22.56 C ATOM 61 OG1 THR A 8 6.055 1.099 -5.056 1.00 21.91 O ATOM 62 CG2 THR A 8 7.254 2.178 -6.900 1.00 22.51 C ATOM 63 HG1 THR A 8 5.392 0.752 -5.704 1.00 0.00 H ATOM 64 H THR A 8 5.791 -0.384 -7.016 1.00 0.00 H ATOM 65 N VAL A 9 7.286 -1.708 -4.356 1.00 20.87 N ATOM 66 CA VAL A 9 7.564 -2.591 -3.193 1.00 21.57 C ATOM 67 C VAL A 9 8.384 -3.818 -3.605 1.00 22.60 C ATOM 68 O VAL A 9 9.311 -4.202 -2.907 1.00 23.72 O ATOM 69 CB VAL A 9 6.226 -2.982 -2.496 1.00 22.63 C ATOM 70 CG1 VAL A 9 6.363 -4.148 -1.525 1.00 21.86 C ATOM 71 CG2 VAL A 9 5.643 -1.754 -1.795 1.00 23.36 C ATOM 72 H VAL A 9 6.299 -1.590 -4.663 1.00 0.00 H ATOM 73 N GLY A 10 8.065 -4.412 -4.752 1.00 22.58 N ATOM 74 CA GLY A 10 8.830 -5.530 -5.267 1.00 23.15 C ATOM 75 C GLY A 10 10.179 -5.153 -5.855 1.00 24.76 C ATOM 76 O GLY A 10 11.102 -5.968 -5.831 1.00 26.87 O ATOM 77 H GLY A 10 7.247 -4.066 -5.292 1.00 0.00 H ATOM 78 N CYS A 11 10.298 -3.941 -6.402 1.00 23.76 N ATOM 79 CA CYS A 11 11.577 -3.418 -6.874 1.00 23.82 C ATOM 80 C CYS A 11 12.606 -3.346 -5.726 1.00 23.72 C ATOM 81 O CYS A 11 13.735 -3.872 -5.834 1.00 20.95 O ATOM 82 CB CYS A 11 11.399 -2.036 -7.520 1.00 24.58 C ATOM 83 SG CYS A 11 12.916 -1.069 -7.758 1.00 27.94 S ATOM 84 H CYS A 11 9.449 -3.348 -6.495 1.00 0.00 H ATOM 85 N VAL A 12 12.192 -2.743 -4.622 1.00 23.04 N ATOM 86 CA VAL A 12 13.112 -2.484 -3.509 1.00 23.80 C ATOM 87 C VAL A 12 13.251 -3.657 -2.532 1.00 24.54 C ATOM 88 O VAL A 12 14.343 -3.941 -2.035 1.00 23.42 O ATOM 89 CB VAL A 12 12.735 -1.204 -2.736 1.00 22.88 C ATOM 90 CG1 VAL A 12 13.893 -0.763 -1.845 1.00 23.93 C ATOM 91 CG2 VAL A 12 12.391 -0.060 -3.675 1.00 22.62 C ATOM 92 H VAL A 12 11.198 -2.448 -4.543 1.00 0.00 H ATOM 93 N GLY A 13 12.156 -4.355 -2.265 1.00 25.99 N ATOM 94 CA GLY A 13 12.146 -5.357 -1.187 1.00 26.61 C ATOM 95 C GLY A 13 12.395 -6.770 -1.666 1.00 26.93 C ATOM 96 O GLY A 13 12.447 -7.024 -2.867 1.00 25.98 O ATOM 97 H GLY A 13 11.294 -4.193 -2.824 1.00 0.00 H ATOM 98 N PRO A 14 12.509 -7.718 -0.719 1.00 28.32 N ATOM 99 CA PRO A 14 12.819 -9.094 -1.063 1.00 27.17 C ATOM 100 C PRO A 14 11.600 -9.995 -1.138 1.00 27.99 C ATOM 101 O PRO A 14 11.748 -11.167 -1.413 1.00 30.34 O ATOM 102 CB PRO A 14 13.700 -9.527 0.104 1.00 27.55 C ATOM 103 CG PRO A 14 13.156 -8.760 1.278 1.00 27.52 C ATOM 104 CD PRO A 14 12.454 -7.534 0.739 1.00 27.62 C ATOM 105 N ARG A 15 10.401 -9.471 -0.918 1.00 28.33 N ATOM 106 CA ARG A 15 9.244 -10.341 -0.818 1.00 28.48 C ATOM 107 C ARG A 15 8.040 -9.915 -1.657 1.00 27.88 C ATOM 108 O ARG A 15 7.907 -8.769 -2.061 1.00 26.68 O ATOM 109 CB ARG A 15 8.848 -10.545 0.654 1.00 29.54 C ATOM 110 CG ARG A 15 8.545 -9.297 1.468 1.00 30.79 C ATOM 111 CD ARG A 15 8.417 -9.628 2.971 1.00 31.02 C ATOM 112 NE ARG A 15 9.697 -9.802 3.680 1.00 30.76 N ATOM 113 CZ ARG A 15 10.355 -8.850 4.352 1.00 30.56 C ATOM 114 NH1 ARG A 15 9.883 -7.606 4.435 1.00 31.62 N ATOM 115 NH2 ARG A 15 11.495 -9.141 4.962 1.00 28.75 N ATOM 116 HE ARG A 15 10.127 -10.749 3.656 1.00 0.00 H ATOM 117 HH12 ARG A 15 10.412 -6.883 4.963 1.00 0.00 H ATOM 118 HH11 ARG A 15 8.985 -7.358 3.972 1.00 0.00 H ATOM 119 HH22 ARG A 15 12.008 -8.403 5.485 1.00 0.00 H ATOM 120 HH21 ARG A 15 11.876 -10.108 4.918 1.00 0.00 H ATOM 121 H ARG A 15 10.291 -8.442 -0.818 1.00 0.00 H ATOM 122 N THR A 16 7.183 -10.893 -1.925 1.00 28.01 N ATOM 123 CA THR A 16 5.957 -10.699 -2.684 1.00 28.23 C ATOM 124 C THR A 16 5.119 -9.599 -2.055 1.00 30.07 C ATOM 125 O THR A 16 5.033 -9.512 -0.840 1.00 30.31 O ATOM 126 CB THR A 16 5.123 -12.010 -2.801 1.00 27.85 C ATOM 127 OG1 THR A 16 3.842 -11.743 -3.404 1.00 26.48 O ATOM 128 CG2 THR A 16 4.908 -12.675 -1.430 1.00 28.40 C ATOM 129 HG1 THR A 16 3.327 -12.586 -3.470 1.00 0.00 H ATOM 130 H THR A 16 7.399 -11.848 -1.574 1.00 0.00 H ATOM 131 N PRO A 17 4.498 -8.741 -2.885 1.00 33.82 N ATOM 132 CA PRO A 17 3.558 -7.750 -2.327 1.00 33.26 C ATOM 133 C PRO A 17 2.351 -8.385 -1.615 1.00 32.00 C ATOM 134 O PRO A 17 1.710 -7.731 -0.799 1.00 32.89 O ATOM 135 CB PRO A 17 3.113 -6.947 -3.565 1.00 33.87 C ATOM 136 CG PRO A 17 4.144 -7.230 -4.608 1.00 33.75 C ATOM 137 CD PRO A 17 4.630 -8.617 -4.352 1.00 32.44 C ATOM 138 N ILE A 18 2.051 -9.641 -1.934 1.00 33.37 N ATOM 139 CA ILE A 18 1.011 -10.440 -1.240 1.00 34.38 C ATOM 140 C ILE A 18 1.219 -10.507 0.286 1.00 33.09 C ATOM 141 O ILE A 18 0.261 -10.622 1.050 1.00 33.40 O ATOM 142 CB ILE A 18 0.943 -11.882 -1.829 1.00 36.61 C ATOM 143 CG1 ILE A 18 0.435 -11.852 -3.281 1.00 38.78 C ATOM 144 CG2 ILE A 18 0.029 -12.797 -1.014 1.00 37.70 C ATOM 145 CD1 ILE A 18 0.781 -13.108 -4.062 1.00 39.59 C ATOM 146 H ILE A 18 2.575 -10.088 -2.713 1.00 0.00 H ATOM 147 N ALA A 19 2.478 -10.422 0.709 1.00 33.46 N ATOM 148 CA ALA A 19 2.869 -10.489 2.119 1.00 32.04 C ATOM 149 C ALA A 19 2.324 -9.338 2.974 1.00 33.42 C ATOM 150 O ALA A 19 2.283 -9.449 4.210 1.00 34.72 O ATOM 151 CB ALA A 19 4.378 -10.519 2.224 1.00 31.47 C ATOM 152 H ALA A 19 3.227 -10.301 -0.002 1.00 0.00 H ATOM 153 N TYR A 20 1.906 -8.251 2.322 1.00 31.14 N ATOM 154 CA TYR A 20 1.473 -7.045 3.011 1.00 31.13 C ATOM 155 C TYR A 20 -0.004 -6.763 2.867 1.00 33.49 C ATOM 156 O TYR A 20 -0.451 -5.629 3.151 1.00 31.72 O ATOM 157 CB TYR A 20 2.245 -5.836 2.456 1.00 29.64 C ATOM 158 CG TYR A 20 3.740 -6.014 2.545 1.00 28.05 C ATOM 159 CD1 TYR A 20 4.363 -6.082 3.776 1.00 25.77 C ATOM 160 CD2 TYR A 20 4.528 -6.136 1.394 1.00 27.37 C ATOM 161 CE1 TYR A 20 5.735 -6.257 3.878 1.00 26.93 C ATOM 162 CE2 TYR A 20 5.914 -6.292 1.484 1.00 27.27 C ATOM 163 CZ TYR A 20 6.509 -6.357 2.721 1.00 26.46 C ATOM 164 OH TYR A 20 7.865 -6.523 2.837 1.00 25.79 O ATOM 165 HH TYR A 20 8.328 -5.768 2.394 1.00 0.00 H ATOM 166 H TYR A 20 1.889 -8.267 1.282 1.00 0.00 H ATOM 167 N MET A 21 -0.765 -7.754 2.413 1.00 35.35 N ATOM 168 CA MET A 21 -2.158 -7.489 2.042 1.00 40.21 C ATOM 169 C MET A 21 -3.128 -7.589 3.246 1.00 40.44 C ATOM 170 O MET A 21 -4.085 -6.814 3.330 1.00 46.16 O ATOM 171 CB MET A 21 -2.582 -8.293 0.787 1.00 40.95 C ATOM 172 CG MET A 21 -2.031 -7.661 -0.511 1.00 43.34 C ATOM 173 SD MET A 21 -2.501 -8.384 -2.104 1.00 44.79 S ATOM 174 CE MET A 21 -4.233 -7.931 -2.166 1.00 46.84 C ATOM 175 H MET A 21 -0.374 -8.713 2.321 1.00 0.00 H ATOM 176 N LYS A 22 -2.869 -8.486 4.186 1.00 37.27 N ATOM 177 CA LYS A 22 -3.545 -8.436 5.489 1.00 36.03 C ATOM 178 C LYS A 22 -2.506 -8.804 6.534 1.00 30.54 C ATOM 179 O LYS A 22 -2.236 -9.976 6.756 1.00 27.82 O ATOM 180 CB LYS A 22 -4.736 -9.409 5.550 1.00 39.84 C ATOM 181 CG LYS A 22 -5.916 -9.031 4.657 1.00 46.04 C ATOM 182 CD LYS A 22 -6.689 -10.230 4.094 1.00 49.31 C ATOM 183 CE LYS A 22 -7.130 -9.999 2.649 1.00 53.11 C ATOM 184 NZ LYS A 22 -6.041 -10.328 1.668 1.00 58.07 N ATOM 185 HZ1 LYS A 22 -5.214 -9.726 1.856 1.00 0.00 H ATOM 186 HZ2 LYS A 22 -5.774 -11.328 1.771 1.00 0.00 H ATOM 187 HZ3 LYS A 22 -6.384 -10.157 0.701 1.00 0.00 H ATOM 188 H LYS A 22 -2.176 -9.238 3.998 1.00 0.00 H ATOM 189 N TYR A 23 -1.928 -7.790 7.172 1.00 27.67 N ATOM 190 CA TYR A 23 -0.786 -7.977 8.061 1.00 24.79 C ATOM 191 C TYR A 23 -0.803 -6.952 9.179 1.00 24.76 C ATOM 192 O TYR A 23 -0.911 -5.755 8.948 1.00 23.17 O ATOM 193 CB TYR A 23 0.519 -7.906 7.273 1.00 23.80 C ATOM 194 CG TYR A 23 1.790 -8.105 8.084 1.00 24.28 C ATOM 195 CD1 TYR A 23 2.304 -7.080 8.900 1.00 24.38 C ATOM 196 CD2 TYR A 23 2.509 -9.296 8.004 1.00 23.80 C ATOM 197 CE1 TYR A 23 3.483 -7.259 9.626 1.00 24.04 C ATOM 198 CE2 TYR A 23 3.693 -9.473 8.715 1.00 24.33 C ATOM 199 CZ TYR A 23 4.178 -8.453 9.522 1.00 24.28 C ATOM 200 OH TYR A 23 5.352 -8.647 10.233 1.00 25.52 O ATOM 201 HH TYR A 23 5.559 -7.832 10.755 1.00 0.00 H ATOM 202 H TYR A 23 -2.303 -6.830 7.032 1.00 0.00 H ATOM 203 N GLY A 24 -0.689 -7.443 10.408 1.00 24.84 N ATOM 204 CA GLY A 24 -0.706 -6.587 11.571 1.00 24.28 C ATOM 205 C GLY A 24 -2.043 -5.910 11.712 1.00 24.61 C ATOM 206 O GLY A 24 -3.073 -6.464 11.297 1.00 23.63 O ATOM 207 H GLY A 24 -0.585 -8.470 10.536 1.00 0.00 H ATOM 208 N CYS A 25 -2.006 -4.710 12.288 1.00 24.64 N ATOM 209 CA CYS A 25 -3.173 -3.859 12.472 1.00 24.53 C ATOM 210 C CYS A 25 -3.367 -2.792 11.354 1.00 25.73 C ATOM 211 O CYS A 25 -4.471 -2.229 11.197 1.00 23.53 O ATOM 212 CB CYS A 25 -3.089 -3.213 13.877 1.00 26.06 C ATOM 213 SG CYS A 25 -3.295 -4.430 15.242 1.00 27.90 S ATOM 214 H CYS A 25 -1.088 -4.359 12.627 1.00 0.00 H ATOM 215 N PHE A 26 -2.319 -2.531 10.557 1.00 25.79 N ATOM 216 CA PHE A 26 -2.398 -1.475 9.536 1.00 25.06 C ATOM 217 C PHE A 26 -2.226 -1.928 8.085 1.00 24.97 C ATOM 218 O PHE A 26 -2.747 -1.273 7.186 1.00 25.89 O ATOM 219 CB PHE A 26 -1.463 -0.307 9.893 1.00 24.19 C ATOM 220 CG PHE A 26 -1.929 0.483 11.092 1.00 22.72 C ATOM 221 CD1 PHE A 26 -1.554 0.106 12.373 1.00 22.61 C ATOM 222 CD2 PHE A 26 -2.782 1.589 10.941 1.00 23.23 C ATOM 223 CE1 PHE A 26 -2.024 0.793 13.496 1.00 22.20 C ATOM 224 CE2 PHE A 26 -3.234 2.293 12.057 1.00 22.74 C ATOM 225 CZ PHE A 26 -2.849 1.891 13.335 1.00 21.91 C ATOM 226 H PHE A 26 -1.443 -3.081 10.662 1.00 0.00 H ATOM 227 N CYS A 27 -1.519 -3.024 7.834 1.00 24.82 N ATOM 228 CA CYS A 27 -1.232 -3.396 6.443 1.00 25.09 C ATOM 229 C CYS A 27 -2.459 -3.998 5.763 1.00 24.82 C ATOM 230 O CYS A 27 -2.886 -5.080 6.107 1.00 24.73 O ATOM 231 CB CYS A 27 -0.036 -4.335 6.337 1.00 24.91 C ATOM 232 SG CYS A 27 1.515 -3.658 6.965 1.00 24.36 S ATOM 233 H CYS A 27 -1.171 -3.614 8.617 1.00 0.00 H ATOM 234 N GLY A 28 -3.025 -3.260 4.811 1.00 24.44 N ATOM 235 CA GLY A 28 -4.250 -3.642 4.121 1.00 24.68 C ATOM 236 C GLY A 28 -5.231 -2.488 4.223 1.00 25.64 C ATOM 237 O GLY A 28 -4.910 -1.434 4.775 1.00 25.91 O ATOM 238 H GLY A 28 -2.569 -2.364 4.546 1.00 0.00 H ATOM 239 N LEU A 29 -6.430 -2.685 3.699 1.00 27.71 N ATOM 240 CA LEU A 29 -7.468 -1.640 3.670 1.00 28.21 C ATOM 241 C LEU A 29 -7.844 -1.197 5.092 1.00 27.85 C ATOM 242 O LEU A 29 -8.233 -2.009 5.925 1.00 29.88 O ATOM 243 CB LEU A 29 -8.668 -2.160 2.888 1.00 30.53 C ATOM 244 CG LEU A 29 -9.868 -1.237 2.663 1.00 34.86 C ATOM 245 CD1 LEU A 29 -9.476 0.052 1.951 1.00 35.03 C ATOM 246 CD2 LEU A 29 -10.950 -1.978 1.893 1.00 34.26 C ATOM 247 H LEU A 29 -6.649 -3.616 3.291 1.00 0.00 H ATOM 248 N GLY A 30 -7.681 0.089 5.368 1.00 26.39 N ATOM 249 CA GLY A 30 -7.923 0.653 6.695 1.00 26.23 C ATOM 250 C GLY A 30 -6.833 0.325 7.701 1.00 27.09 C ATOM 251 O GLY A 30 -5.670 0.069 7.333 1.00 26.25 O ATOM 252 H GLY A 30 -7.367 0.725 4.607 1.00 0.00 H ATOM 253 N GLY A 31 -7.216 0.298 8.977 1.00 27.62 N ATOM 254 CA GLY A 31 -6.298 -0.038 10.060 1.00 28.03 C ATOM 255 C GLY A 31 -6.431 0.888 11.254 1.00 28.13 C ATOM 256 O GLY A 31 -6.600 2.083 11.091 1.00 29.32 O ATOM 257 H GLY A 31 -8.204 0.524 9.209 1.00 0.00 H ATOM 258 N HIS A 32 -6.336 0.311 12.448 1.00 28.83 N ATOM 259 CA HIS A 32 -6.447 1.036 13.715 1.00 30.23 C ATOM 260 C HIS A 32 -5.705 0.230 14.768 1.00 27.71 C ATOM 261 O HIS A 32 -5.593 -0.973 14.638 1.00 27.50 O ATOM 262 CB HIS A 32 -7.921 1.181 14.131 1.00 31.91 C ATOM 263 CG HIS A 32 -8.630 -0.129 14.248 1.00 34.37 C ATOM 264 ND1 HIS A 32 -8.595 -0.895 15.395 1.00 36.10 N ATOM 265 CD2 HIS A 32 -9.347 -0.836 13.344 1.00 35.83 C ATOM 266 CE1 HIS A 32 -9.268 -2.011 15.196 1.00 36.60 C ATOM 267 NE2 HIS A 32 -9.739 -2.000 13.961 1.00 38.28 N ATOM 268 H HIS A 32 -6.173 -0.716 12.484 1.00 0.00 H ATOM 269 N GLY A 33 -5.202 0.900 15.802 1.00 28.46 N ATOM 270 CA GLY A 33 -4.514 0.228 16.915 1.00 28.72 C ATOM 271 C GLY A 33 -3.070 0.644 17.128 1.00 29.77 C ATOM 272 O GLY A 33 -2.586 1.641 16.566 1.00 29.58 O ATOM 273 H GLY A 33 -5.299 1.935 15.824 1.00 0.00 H ATOM 274 N GLN A 34 -2.392 -0.115 17.977 1.00 28.58 N ATOM 275 CA GLN A 34 -0.955 0.010 18.154 1.00 30.58 C ATOM 276 C GLN A 34 -0.267 -0.882 17.094 1.00 30.11 C ATOM 277 O GLN A 34 -0.581 -2.073 16.979 1.00 29.95 O ATOM 278 CB GLN A 34 -0.567 -0.429 19.569 1.00 31.12 C ATOM 279 CG GLN A 34 0.905 -0.275 19.904 1.00 33.67 C ATOM 280 CD GLN A 34 1.362 1.175 19.918 1.00 35.80 C ATOM 281 OE1 GLN A 34 0.619 2.068 20.319 1.00 39.61 O ATOM 282 NE2 GLN A 34 2.595 1.412 19.488 1.00 36.80 N ATOM 283 HE22 GLN A 34 3.190 0.626 19.157 1.00 0.00 H ATOM 284 HE21 GLN A 34 2.966 2.384 19.482 1.00 0.00 H ATOM 285 H GLN A 34 -2.906 -0.825 18.536 1.00 0.00 H ATOM 286 N PRO A 35 0.654 -0.312 16.300 1.00 29.67 N ATOM 287 CA PRO A 35 1.336 -1.160 15.304 1.00 29.45 C ATOM 288 C PRO A 35 2.180 -2.290 15.946 1.00 30.82 C ATOM 289 O PRO A 35 2.936 -2.050 16.904 1.00 31.63 O ATOM 290 CB PRO A 35 2.204 -0.162 14.527 1.00 29.06 C ATOM 291 CG PRO A 35 1.584 1.182 14.766 1.00 29.04 C ATOM 292 CD PRO A 35 0.993 1.117 16.142 1.00 30.00 C ATOM 293 N ARG A 36 2.045 -3.502 15.420 1.00 29.68 N ATOM 294 CA ARG A 36 2.647 -4.684 16.037 1.00 30.45 C ATOM 295 C ARG A 36 4.176 -4.757 15.906 1.00 29.80 C ATOM 296 O ARG A 36 4.842 -5.400 16.711 1.00 27.41 O ATOM 297 CB ARG A 36 2.047 -5.953 15.428 1.00 30.35 C ATOM 298 CG ARG A 36 0.566 -6.155 15.670 1.00 32.10 C ATOM 299 CD ARG A 36 0.213 -6.290 17.148 1.00 34.38 C ATOM 300 NE ARG A 36 -0.511 -5.116 17.610 1.00 35.58 N ATOM 301 CZ ARG A 36 -1.578 -5.125 18.410 1.00 37.49 C ATOM 302 NH1 ARG A 36 -2.074 -6.257 18.900 1.00 38.62 N ATOM 303 NH2 ARG A 36 -2.165 -3.973 18.718 1.00 38.25 N ATOM 304 HE ARG A 36 -0.167 -4.189 17.288 1.00 0.00 H ATOM 305 HH12 ARG A 36 -2.907 -6.233 19.522 1.00 0.00 H ATOM 306 HH11 ARG A 36 -1.629 -7.166 18.662 1.00 0.00 H ATOM 307 HH22 ARG A 36 -2.998 -3.964 19.341 1.00 0.00 H ATOM 308 HH21 ARG A 36 -1.791 -3.081 18.336 1.00 0.00 H ATOM 309 H ARG A 36 1.495 -3.614 14.544 1.00 0.00 H ATOM 310 N ASP A 37 4.715 -4.131 14.865 1.00 29.03 N ATOM 311 CA ASP A 37 6.146 -4.210 14.575 1.00 27.79 C ATOM 312 C ASP A 37 6.518 -3.163 13.518 1.00 26.19 C ATOM 313 O ASP A 37 5.687 -2.339 13.149 1.00 26.31 O ATOM 314 CB ASP A 37 6.553 -5.650 14.152 1.00 27.85 C ATOM 315 CG ASP A 37 5.959 -6.098 12.796 1.00 28.16 C ATOM 316 OD1 ASP A 37 5.155 -5.347 12.177 1.00 27.58 O ATOM 317 OD2 ASP A 37 6.314 -7.229 12.357 1.00 26.07 O ATOM 318 H ASP A 37 4.102 -3.570 14.240 1.00 0.00 H ATOM 319 N ALA A 38 7.755 -3.224 13.042 1.00 24.74 N ATOM 320 CA ALA A 38 8.300 -2.280 12.071 1.00 24.50 C ATOM 321 C ALA A 38 7.479 -2.242 10.801 1.00 23.65 C ATOM 322 O ALA A 38 7.101 -1.178 10.356 1.00 24.26 O ATOM 323 CB ALA A 38 9.753 -2.630 11.751 1.00 23.84 C ATOM 324 H ALA A 38 8.373 -3.989 13.381 1.00 0.00 H ATOM 325 N ILE A 39 7.217 -3.408 10.223 1.00 24.00 N ATOM 326 CA ILE A 39 6.403 -3.506 9.013 1.00 25.03 C ATOM 327 C ILE A 39 5.064 -2.802 9.195 1.00 24.17 C ATOM 328 O ILE A 39 4.632 -2.091 8.294 1.00 23.27 O ATOM 329 CB ILE A 39 6.169 -4.975 8.568 1.00 27.10 C ATOM 330 CG1 ILE A 39 7.442 -5.511 7.924 1.00 27.53 C ATOM 331 CG2 ILE A 39 4.994 -5.096 7.573 1.00 26.85 C ATOM 332 CD1 ILE A 39 7.470 -7.009 7.821 1.00 29.35 C ATOM 333 H ILE A 39 7.602 -4.278 10.644 1.00 0.00 H ATOM 334 N ASP A 40 4.436 -3.009 10.353 1.00 24.07 N ATOM 335 CA ASP A 40 3.126 -2.415 10.671 1.00 25.26 C ATOM 336 C ASP A 40 3.230 -0.896 10.809 1.00 25.63 C ATOM 337 O ASP A 40 2.314 -0.166 10.447 1.00 24.03 O ATOM 338 CB ASP A 40 2.544 -3.041 11.955 1.00 25.36 C ATOM 339 CG ASP A 40 1.045 -3.182 11.904 1.00 25.31 C ATOM 340 OD1 ASP A 40 0.472 -3.081 10.788 1.00 25.50 O ATOM 341 OD2 ASP A 40 0.439 -3.431 12.967 1.00 23.11 O ATOM 342 H ASP A 40 4.891 -3.617 11.063 1.00 0.00 H ATOM 343 N TRP A 41 4.364 -0.441 11.341 1.00 27.02 N ATOM 344 CA TRP A 41 4.711 0.990 11.344 1.00 27.02 C ATOM 345 C TRP A 41 4.847 1.574 9.914 1.00 26.15 C ATOM 346 O TRP A 41 4.308 2.650 9.617 1.00 23.79 O ATOM 347 CB TRP A 41 5.979 1.221 12.171 1.00 28.46 C ATOM 348 CG TRP A 41 5.696 1.397 13.641 1.00 31.21 C ATOM 349 CD1 TRP A 41 6.021 0.534 14.671 1.00 32.09 C ATOM 350 CD2 TRP A 41 5.035 2.505 14.249 1.00 32.57 C ATOM 351 NE1 TRP A 41 5.611 1.058 15.874 1.00 32.20 N ATOM 352 CE2 TRP A 41 4.989 2.256 15.647 1.00 33.57 C ATOM 353 CE3 TRP A 41 4.464 3.679 13.755 1.00 31.59 C ATOM 354 CZ2 TRP A 41 4.390 3.142 16.543 1.00 33.11 C ATOM 355 CZ3 TRP A 41 3.869 4.564 14.653 1.00 31.51 C ATOM 356 CH2 TRP A 41 3.846 4.293 16.028 1.00 32.52 C ATOM 357 HE1 TRP A 41 5.751 0.616 16.805 1.00 0.00 H ATOM 358 H TRP A 41 5.026 -1.120 11.768 1.00 0.00 H ATOM 359 N CYS A 42 5.534 0.845 9.026 1.00 24.89 N ATOM 360 CA CYS A 42 5.647 1.258 7.618 1.00 22.82 C ATOM 361 C CYS A 42 4.283 1.497 6.977 1.00 22.21 C ATOM 362 O CYS A 42 4.091 2.488 6.264 1.00 20.69 O ATOM 363 CB CYS A 42 6.411 0.226 6.814 1.00 23.76 C ATOM 364 SG CYS A 42 8.159 0.013 7.288 1.00 24.98 S ATOM 365 H CYS A 42 5.998 -0.032 9.338 1.00 0.00 H ATOM 366 N CYS A 43 3.343 0.585 7.250 1.00 21.95 N ATOM 367 CA CYS A 43 1.990 0.664 6.741 1.00 22.15 C ATOM 368 C CYS A 43 1.142 1.776 7.392 1.00 22.63 C ATOM 369 O CYS A 43 0.329 2.407 6.715 1.00 22.88 O ATOM 370 CB CYS A 43 1.302 -0.686 6.891 1.00 23.87 C ATOM 371 SG CYS A 43 1.913 -2.038 5.848 1.00 23.55 S ATOM 372 H CYS A 43 3.597 -0.220 7.858 1.00 0.00 H ATOM 373 N HIS A 44 1.321 2.022 8.688 1.00 22.17 N ATOM 374 CA HIS A 44 0.693 3.186 9.324 1.00 23.75 C ATOM 375 C HIS A 44 1.145 4.502 8.652 1.00 22.53 C ATOM 376 O HIS A 44 0.322 5.343 8.297 1.00 22.74 O ATOM 377 CB HIS A 44 0.988 3.209 10.832 1.00 25.37 C ATOM 378 CG HIS A 44 0.568 4.478 11.508 1.00 26.64 C ATOM 379 ND1 HIS A 44 1.396 5.578 11.615 1.00 29.11 N ATOM 380 CD2 HIS A 44 -0.600 4.833 12.088 1.00 27.59 C ATOM 381 CE1 HIS A 44 0.761 6.545 12.249 1.00 28.77 C ATOM 382 NE2 HIS A 44 -0.453 6.119 12.542 1.00 27.94 N ATOM 383 H HIS A 44 1.912 1.382 9.256 1.00 0.00 H ATOM 384 N GLY A 45 2.458 4.665 8.481 1.00 21.55 N ATOM 385 CA GLY A 45 3.036 5.792 7.731 1.00 20.77 C ATOM 386 C GLY A 45 2.514 5.947 6.302 1.00 20.63 C ATOM 387 O GLY A 45 2.236 7.051 5.872 1.00 20.15 O ATOM 388 H GLY A 45 3.103 3.963 8.897 1.00 0.00 H ATOM 389 N HIS A 46 2.372 4.842 5.567 1.00 20.39 N ATOM 390 CA HIS A 46 1.826 4.875 4.207 1.00 20.52 C ATOM 391 C HIS A 46 0.341 5.275 4.219 1.00 20.87 C ATOM 392 O HIS A 46 -0.092 6.084 3.387 1.00 19.59 O ATOM 393 CB HIS A 46 2.004 3.511 3.526 1.00 20.87 C ATOM 394 CG HIS A 46 1.821 3.521 2.035 1.00 21.20 C ATOM 395 ND1 HIS A 46 0.866 2.755 1.393 1.00 21.97 N ATOM 396 CD2 HIS A 46 2.526 4.140 1.054 1.00 21.00 C ATOM 397 CE1 HIS A 46 0.976 2.926 0.087 1.00 21.98 C ATOM 398 NE2 HIS A 46 1.981 3.757 -0.145 1.00 20.94 N ATOM 399 H HIS A 46 2.658 3.928 5.972 1.00 0.00 H ATOM 400 N ASP A 47 -0.419 4.705 5.154 1.00 21.61 N ATOM 401 CA ASP A 47 -1.819 5.098 5.389 1.00 23.63 C ATOM 402 C ASP A 47 -1.949 6.627 5.562 1.00 24.09 C ATOM 403 O ASP A 47 -2.855 7.239 4.996 1.00 24.20 O ATOM 404 CB ASP A 47 -2.404 4.408 6.641 1.00 23.87 C ATOM 405 CG ASP A 47 -2.711 2.926 6.445 1.00 24.72 C ATOM 406 OD1 ASP A 47 -2.380 2.347 5.392 1.00 24.70 O ATOM 407 OD2 ASP A 47 -3.295 2.313 7.382 1.00 23.44 O ATOM 408 H ASP A 47 -0.007 3.952 5.741 1.00 0.00 H ATOM 409 N CYS A 48 -1.034 7.214 6.339 1.00 25.43 N ATOM 410 CA CYS A 48 -0.977 8.676 6.595 1.00 27.25 C ATOM 411 C CYS A 48 -0.646 9.482 5.351 1.00 26.38 C ATOM 412 O CYS A 48 -1.220 10.531 5.094 1.00 27.50 O ATOM 413 CB CYS A 48 0.065 9.004 7.679 1.00 29.81 C ATOM 414 SG CYS A 48 -0.344 8.387 9.338 1.00 33.25 S ATOM 415 H CYS A 48 -0.318 6.611 6.792 1.00 0.00 H ATOM 416 N CYS A 49 0.315 8.994 4.590 1.00 26.86 N ATOM 417 CA CYS A 49 0.736 9.649 3.354 1.00 24.58 C ATOM 418 C CYS A 49 -0.438 9.685 2.348 1.00 24.76 C ATOM 419 O CYS A 49 -0.765 10.742 1.765 1.00 21.41 O ATOM 420 CB CYS A 49 1.924 8.874 2.807 1.00 25.76 C ATOM 421 SG CYS A 49 3.005 9.764 1.682 1.00 27.77 S ATOM 422 H CYS A 49 0.788 8.114 4.880 1.00 0.00 H ATOM 423 N TYR A 50 -1.080 8.528 2.160 1.00 24.45 N ATOM 424 CA TYR A 50 -2.230 8.425 1.250 1.00 24.73 C ATOM 425 C TYR A 50 -3.382 9.329 1.716 1.00 25.85 C ATOM 426 O TYR A 50 -4.089 9.893 0.894 1.00 26.28 O ATOM 427 CB TYR A 50 -2.703 6.954 1.097 1.00 23.02 C ATOM 428 CG TYR A 50 -2.057 6.168 -0.048 1.00 22.54 C ATOM 429 CD1 TYR A 50 -0.794 6.519 -0.564 1.00 22.10 C ATOM 430 CD2 TYR A 50 -2.704 5.050 -0.601 1.00 22.37 C ATOM 431 CE1 TYR A 50 -0.213 5.782 -1.605 1.00 22.27 C ATOM 432 CE2 TYR A 50 -2.139 4.314 -1.645 1.00 21.63 C ATOM 433 CZ TYR A 50 -0.887 4.674 -2.143 1.00 21.90 C ATOM 434 OH TYR A 50 -0.321 3.932 -3.167 1.00 20.45 O ATOM 435 HH TYR A 50 0.561 4.316 -3.403 1.00 0.00 H ATOM 436 H TYR A 50 -0.758 7.680 2.670 1.00 0.00 H ATOM 437 N THR A 51 -3.562 9.448 3.035 1.00 27.81 N ATOM 438 CA THR A 51 -4.586 10.333 3.623 1.00 27.57 C ATOM 439 C THR A 51 -4.247 11.774 3.270 1.00 27.31 C ATOM 440 O THR A 51 -5.092 12.502 2.788 1.00 29.33 O ATOM 441 CB THR A 51 -4.688 10.113 5.151 1.00 26.89 C ATOM 442 OG1 THR A 51 -5.182 8.793 5.407 1.00 23.63 O ATOM 443 CG2 THR A 51 -5.612 11.140 5.825 1.00 27.22 C ATOM 444 HG1 THR A 51 -4.561 8.128 5.016 1.00 0.00 H ATOM 445 H THR A 51 -2.956 8.894 3.673 1.00 0.00 H ATOM 446 N ARG A 52 -2.997 12.154 3.476 1.00 27.89 N ATOM 447 CA ARG A 52 -2.508 13.452 3.066 1.00 30.84 C ATOM 448 C ARG A 52 -2.727 13.725 1.561 1.00 30.07 C ATOM 449 O ARG A 52 -3.208 14.800 1.196 1.00 28.42 O ATOM 450 CB ARG A 52 -1.026 13.597 3.447 1.00 35.35 C ATOM 451 CG ARG A 52 -0.793 14.143 4.866 1.00 39.95 C ATOM 452 CD ARG A 52 0.556 13.733 5.465 1.00 43.94 C ATOM 453 NE ARG A 52 1.659 13.787 4.490 1.00 48.89 N ATOM 454 CZ ARG A 52 2.724 12.973 4.467 1.00 50.93 C ATOM 455 NH1 ARG A 52 2.880 11.999 5.365 1.00 49.26 N ATOM 456 NH2 ARG A 52 3.646 13.130 3.517 1.00 53.29 N ATOM 457 HE ARG A 52 1.607 14.521 3.755 1.00 0.00 H ATOM 458 HH12 ARG A 52 3.716 11.382 5.323 1.00 0.00 H ATOM 459 HH11 ARG A 52 2.165 11.856 6.107 1.00 0.00 H ATOM 460 HH22 ARG A 52 4.476 12.504 3.490 1.00 0.00 H ATOM 461 HH21 ARG A 52 3.535 13.878 2.803 1.00 0.00 H ATOM 462 H ARG A 52 -2.344 11.497 3.949 1.00 0.00 H ATOM 463 N ALA A 53 -2.381 12.754 0.709 1.00 29.35 N ATOM 464 CA ALA A 53 -2.567 12.858 -0.754 1.00 30.63 C ATOM 465 C ALA A 53 -4.026 13.079 -1.112 1.00 30.45 C ATOM 466 O ALA A 53 -4.337 13.895 -1.978 1.00 32.88 O ATOM 467 CB ALA A 53 -2.042 11.618 -1.482 1.00 30.40 C ATOM 468 H ALA A 53 -1.961 11.884 1.094 1.00 0.00 H ATOM 469 N GLU A 54 -4.916 12.368 -0.441 1.00 29.91 N ATOM 470 CA GLU A 54 -6.343 12.572 -0.658 1.00 32.35 C ATOM 471 C GLU A 54 -6.813 13.969 -0.269 1.00 33.64 C ATOM 472 O GLU A 54 -7.621 14.570 -0.987 1.00 33.17 O ATOM 473 CB GLU A 54 -7.149 11.511 0.054 1.00 33.85 C ATOM 474 CG GLU A 54 -7.218 10.231 -0.756 1.00 37.37 C ATOM 475 CD GLU A 54 -7.470 8.987 0.080 1.00 42.31 C ATOM 476 OE1 GLU A 54 -7.532 9.090 1.338 1.00 46.03 O ATOM 477 OE2 GLU A 54 -7.596 7.897 -0.528 1.00 40.62 O ATOM 478 H GLU A 54 -4.595 11.657 0.247 1.00 0.00 H ATOM 479 N GLU A 55 -6.282 14.490 0.832 1.00 33.43 N ATOM 480 CA GLU A 55 -6.636 15.835 1.300 1.00 35.08 C ATOM 481 C GLU A 55 -6.134 16.936 0.374 1.00 34.37 C ATOM 482 O GLU A 55 -6.738 18.000 0.290 1.00 32.96 O ATOM 483 CB GLU A 55 -6.105 16.057 2.713 1.00 35.63 C ATOM 484 CG GLU A 55 -6.839 15.206 3.722 1.00 37.69 C ATOM 485 CD GLU A 55 -6.162 15.150 5.073 1.00 41.98 C ATOM 486 OE1 GLU A 55 -5.007 15.620 5.201 1.00 47.26 O ATOM 487 OE2 GLU A 55 -6.799 14.630 6.015 1.00 45.44 O ATOM 488 H GLU A 55 -5.597 13.929 1.377 1.00 0.00 H ATOM 489 N ALA A 56 -5.034 16.657 -0.321 1.00 32.97 N ATOM 490 CA ALA A 56 -4.464 17.550 -1.317 1.00 31.74 C ATOM 491 C ALA A 56 -5.226 17.548 -2.669 1.00 31.20 C ATOM 492 O ALA A 56 -4.935 18.365 -3.539 1.00 31.74 O ATOM 493 CB ALA A 56 -3.000 17.187 -1.530 1.00 30.99 C ATOM 494 H ALA A 56 -4.556 15.751 -0.142 1.00 0.00 H ATOM 495 N GLY A 57 -6.186 16.640 -2.839 1.00 29.65 N ATOM 496 CA GLY A 57 -6.979 16.538 -4.072 1.00 28.30 C ATOM 497 C GLY A 57 -6.542 15.452 -5.043 1.00 27.70 C ATOM 498 O GLY A 57 -6.813 15.535 -6.230 1.00 26.75 O ATOM 499 H GLY A 57 -6.383 15.974 -2.065 1.00 0.00 H ATOM 500 N CYS A 58 -5.895 14.419 -4.526 1.00 27.68 N ATOM 501 CA CYS A 58 -5.356 13.318 -5.344 1.00 27.10 C ATOM 502 C CYS A 58 -6.105 11.992 -5.097 1.00 28.76 C ATOM 503 O CYS A 58 -6.864 11.861 -4.121 1.00 30.87 O ATOM 504 CB CYS A 58 -3.850 13.150 -5.061 1.00 25.89 C ATOM 505 SG CYS A 58 -2.886 14.685 -5.197 1.00 25.14 S ATOM 506 H CYS A 58 -5.761 14.383 -3.495 1.00 0.00 H ATOM 507 N SER A 59 -5.887 11.020 -5.991 1.00 28.27 N ATOM 508 CA SER A 59 -6.473 9.672 -5.892 1.00 27.40 C ATOM 509 C SER A 59 -5.345 8.634 -5.882 1.00 24.93 C ATOM 510 O SER A 59 -5.010 8.061 -6.923 1.00 22.01 O ATOM 511 CB SER A 59 -7.415 9.369 -7.069 1.00 29.10 C ATOM 512 OG SER A 59 -8.453 10.319 -7.148 1.00 31.83 O ATOM 513 HG SER A 59 -9.042 10.099 -7.913 1.00 0.00 H ATOM 514 H SER A 59 -5.269 11.228 -6.801 1.00 0.00 H ATOM 515 N PRO A 60 -4.777 8.383 -4.697 1.00 24.12 N ATOM 516 CA PRO A 60 -3.559 7.591 -4.552 1.00 23.33 C ATOM 517 C PRO A 60 -3.672 6.131 -4.950 1.00 24.37 C ATOM 518 O PRO A 60 -2.649 5.506 -5.260 1.00 23.46 O ATOM 519 CB PRO A 60 -3.236 7.713 -3.071 1.00 23.33 C ATOM 520 CG PRO A 60 -4.519 8.097 -2.414 1.00 23.35 C ATOM 521 CD PRO A 60 -5.206 8.964 -3.407 1.00 23.65 C ATOM 522 N LYS A 61 -4.893 5.604 -4.950 1.00 23.67 N ATOM 523 CA LYS A 61 -5.142 4.206 -5.283 1.00 23.37 C ATOM 524 C LYS A 61 -5.351 3.927 -6.781 1.00 21.98 C ATOM 525 O LYS A 61 -5.233 2.792 -7.204 1.00 21.51 O ATOM 526 CB LYS A 61 -6.323 3.687 -4.463 1.00 25.05 C ATOM 527 CG LYS A 61 -6.030 3.722 -2.975 1.00 28.55 C ATOM 528 CD LYS A 61 -7.157 3.152 -2.138 1.00 29.46 C ATOM 529 CE LYS A 61 -6.801 3.222 -0.659 1.00 30.09 C ATOM 530 NZ LYS A 61 -7.402 2.133 0.161 1.00 31.06 N ATOM 531 HZ1 LYS A 61 -8.439 2.180 0.092 1.00 0.00 H ATOM 532 HZ2 LYS A 61 -7.071 1.212 -0.192 1.00 0.00 H ATOM 533 HZ3 LYS A 61 -7.114 2.249 1.154 1.00 0.00 H ATOM 534 H LYS A 61 -5.700 6.211 -4.703 1.00 0.00 H ATOM 535 N THR A 62 -5.640 4.955 -7.575 1.00 22.09 N ATOM 536 CA THR A 62 -5.979 4.777 -8.996 1.00 22.16 C ATOM 537 C THR A 62 -5.061 5.498 -9.972 1.00 23.03 C ATOM 538 O THR A 62 -4.802 5.012 -11.079 1.00 23.96 O ATOM 539 CB THR A 62 -7.438 5.207 -9.308 1.00 21.95 C ATOM 540 OG1 THR A 62 -7.581 6.626 -9.178 1.00 20.30 O ATOM 541 CG2 THR A 62 -8.420 4.508 -8.378 1.00 22.58 C ATOM 542 HG1 THR A 62 -8.516 6.882 -9.380 1.00 0.00 H ATOM 543 H THR A 62 -5.626 5.916 -7.178 1.00 0.00 H ATOM 544 N GLU A 63 -4.560 6.656 -9.588 1.00 23.83 N ATOM 545 CA GLU A 63 -3.784 7.461 -10.529 1.00 24.97 C ATOM 546 C GLU A 63 -2.448 6.794 -10.962 1.00 23.85 C ATOM 547 O GLU A 63 -1.641 6.380 -10.136 1.00 22.15 O ATOM 548 CB GLU A 63 -3.545 8.848 -9.943 1.00 27.31 C ATOM 549 CG GLU A 63 -3.205 9.838 -11.021 1.00 31.81 C ATOM 550 CD GLU A 63 -3.042 11.249 -10.526 1.00 32.90 C ATOM 551 OE1 GLU A 63 -3.420 11.544 -9.363 1.00 36.63 O ATOM 552 OE2 GLU A 63 -2.561 12.042 -11.363 1.00 36.66 O ATOM 553 H GLU A 63 -4.717 6.996 -8.618 1.00 0.00 H ATOM 554 N ARG A 64 -2.240 6.698 -12.269 1.00 22.44 N ATOM 555 CA ARG A 64 -1.003 6.157 -12.806 1.00 22.90 C ATOM 556 C ARG A 64 0.160 7.187 -12.768 1.00 21.78 C ATOM 557 O ARG A 64 -0.045 8.391 -12.873 1.00 20.66 O ATOM 558 CB ARG A 64 -1.228 5.683 -14.245 1.00 23.67 C ATOM 559 CG ARG A 64 -2.306 4.624 -14.435 1.00 23.38 C ATOM 560 CD ARG A 64 -1.885 3.280 -13.885 1.00 23.81 C ATOM 561 NE ARG A 64 -0.598 2.831 -14.412 1.00 25.45 N ATOM 562 CZ ARG A 64 -0.412 2.219 -15.589 1.00 26.07 C ATOM 563 NH1 ARG A 64 -1.421 1.951 -16.402 1.00 24.40 N ATOM 564 NH2 ARG A 64 0.809 1.862 -15.957 1.00 27.00 N ATOM 565 HE ARG A 64 0.243 3.001 -13.825 1.00 0.00 H ATOM 566 HH12 ARG A 64 -1.245 1.475 -17.310 1.00 0.00 H ATOM 567 HH11 ARG A 64 -2.390 2.217 -16.133 1.00 0.00 H ATOM 568 HH22 ARG A 64 0.959 1.387 -16.870 1.00 0.00 H ATOM 569 HH21 ARG A 64 1.618 2.057 -15.333 1.00 0.00 H ATOM 570 H ARG A 64 -2.981 7.018 -12.925 1.00 0.00 H ATOM 571 N TYR A 65 1.379 6.691 -12.614 1.00 21.66 N ATOM 572 CA TYR A 65 2.585 7.526 -12.678 1.00 20.80 C ATOM 573 C TYR A 65 3.785 6.708 -13.183 1.00 20.24 C ATOM 574 O TYR A 65 3.812 5.495 -13.027 1.00 20.02 O ATOM 575 CB TYR A 65 2.874 8.187 -11.310 1.00 21.23 C ATOM 576 CG TYR A 65 3.256 7.252 -10.168 1.00 20.66 C ATOM 577 CD1 TYR A 65 4.542 6.672 -10.106 1.00 20.57 C ATOM 578 CD2 TYR A 65 2.359 6.961 -9.139 1.00 19.27 C ATOM 579 CE1 TYR A 65 4.894 5.816 -9.070 1.00 19.80 C ATOM 580 CE2 TYR A 65 2.724 6.128 -8.079 1.00 19.33 C ATOM 581 CZ TYR A 65 3.992 5.558 -8.055 1.00 19.56 C ATOM 582 OH TYR A 65 4.378 4.710 -7.039 1.00 18.56 O ATOM 583 HH TYR A 65 4.327 5.189 -6.174 1.00 0.00 H ATOM 584 H TYR A 65 1.486 5.671 -12.441 1.00 0.00 H ATOM 585 N SER A 66 4.747 7.381 -13.814 1.00 20.58 N ATOM 586 CA SER A 66 5.963 6.754 -14.319 1.00 20.36 C ATOM 587 C SER A 66 7.049 6.767 -13.261 1.00 19.99 C ATOM 588 O SER A 66 7.158 7.683 -12.449 1.00 20.00 O ATOM 589 CB SER A 66 6.487 7.463 -15.580 1.00 22.43 C ATOM 590 OG SER A 66 5.522 7.377 -16.630 1.00 24.98 O ATOM 591 HG SER A 66 5.870 7.836 -17.435 1.00 0.00 H ATOM 592 H SER A 66 4.624 8.404 -13.953 1.00 0.00 H ATOM 593 N TRP A 67 7.862 5.738 -13.295 1.00 20.08 N ATOM 594 CA TRP A 67 8.971 5.601 -12.381 1.00 21.47 C ATOM 595 C TRP A 67 9.863 4.552 -12.970 1.00 21.70 C ATOM 596 O TRP A 67 9.467 3.866 -13.904 1.00 20.93 O ATOM 597 CB TRP A 67 8.479 5.157 -11.000 1.00 21.10 C ATOM 598 CG TRP A 67 7.830 3.776 -10.980 1.00 20.85 C ATOM 599 CD1 TRP A 67 6.558 3.450 -11.375 1.00 20.91 C ATOM 600 CD2 TRP A 67 8.434 2.561 -10.534 1.00 19.54 C ATOM 601 NE1 TRP A 67 6.335 2.100 -11.184 1.00 21.05 N ATOM 602 CE2 TRP A 67 7.473 1.537 -10.671 1.00 20.43 C ATOM 603 CE3 TRP A 67 9.688 2.243 -10.011 1.00 19.86 C ATOM 604 CZ2 TRP A 67 7.739 0.214 -10.311 1.00 21.46 C ATOM 605 CZ3 TRP A 67 9.961 0.924 -9.656 1.00 19.64 C ATOM 606 CH2 TRP A 67 9.000 -0.067 -9.796 1.00 20.34 C ATOM 607 HE1 TRP A 67 5.450 1.595 -11.395 1.00 0.00 H ATOM 608 H TRP A 67 7.702 4.995 -14.005 1.00 0.00 H ATOM 609 N GLN A 68 11.067 4.436 -12.429 1.00 25.27 N ATOM 610 CA GLN A 68 12.070 3.440 -12.889 1.00 25.99 C ATOM 611 C GLN A 68 12.630 2.719 -11.676 1.00 25.19 C ATOM 612 O GLN A 68 12.810 3.335 -10.602 1.00 21.86 O ATOM 613 CB GLN A 68 13.224 4.128 -13.624 1.00 30.78 C ATOM 614 CG GLN A 68 12.880 4.715 -15.000 1.00 36.48 C ATOM 615 CD GLN A 68 14.076 5.354 -15.741 1.00 43.28 C ATOM 616 OE1 GLN A 68 13.940 5.791 -16.886 1.00 50.77 O ATOM 617 NE2 GLN A 68 15.243 5.403 -15.105 1.00 45.60 N ATOM 618 HE22 GLN A 68 15.325 5.026 -14.139 1.00 0.00 H ATOM 619 HE21 GLN A 68 16.073 5.819 -15.573 1.00 0.00 H ATOM 620 H GLN A 68 11.322 5.071 -11.646 1.00 0.00 H ATOM 621 N CYS A 69 12.904 1.425 -11.849 1.00 23.70 N ATOM 622 CA CYS A 69 13.597 0.637 -10.864 1.00 23.61 C ATOM 623 C CYS A 69 15.069 0.534 -11.283 1.00 24.62 C ATOM 624 O CYS A 69 15.386 -0.102 -12.301 1.00 23.58 O ATOM 625 CB CYS A 69 12.975 -0.750 -10.770 1.00 24.20 C ATOM 626 SG CYS A 69 13.720 -1.782 -9.491 1.00 26.06 S ATOM 627 H CYS A 69 12.604 0.966 -12.733 1.00 0.00 H ATOM 628 N VAL A 70 15.974 1.138 -10.512 1.00 24.15 N ATOM 629 CA VAL A 70 17.418 1.117 -10.867 1.00 25.02 C ATOM 630 C VAL A 70 18.244 0.688 -9.637 1.00 24.49 C ATOM 631 O VAL A 70 18.224 1.367 -8.622 1.00 25.12 O ATOM 632 CB VAL A 70 17.910 2.470 -11.456 1.00 25.14 C ATOM 633 CG1 VAL A 70 19.400 2.440 -11.768 1.00 26.71 C ATOM 634 CG2 VAL A 70 17.173 2.814 -12.750 1.00 25.52 C ATOM 635 H VAL A 70 15.665 1.631 -9.650 1.00 0.00 H ATOM 636 N ASN A 71 18.943 -0.447 -9.742 1.00 23.79 N ATOM 637 CA ASN A 71 19.648 -1.056 -8.606 1.00 24.72 C ATOM 638 C ASN A 71 18.737 -1.272 -7.374 1.00 25.54 C ATOM 639 O ASN A 71 19.107 -0.943 -6.248 1.00 22.57 O ATOM 640 CB ASN A 71 20.902 -0.228 -8.238 1.00 24.86 C ATOM 641 CG ASN A 71 21.886 -0.100 -9.404 1.00 24.52 C ATOM 642 OD1 ASN A 71 21.977 -0.990 -10.255 1.00 24.85 O ATOM 643 ND2 ASN A 71 22.639 1.003 -9.433 1.00 24.45 N ATOM 644 HD22 ASN A 71 22.529 1.727 -8.695 1.00 0.00 H ATOM 645 HD21 ASN A 71 23.335 1.137 -10.194 1.00 0.00 H ATOM 646 H ASN A 71 18.990 -0.919 -10.668 1.00 0.00 H ATOM 647 N GLN A 72 17.545 -1.835 -7.623 1.00 28.35 N ATOM 648 CA GLN A 72 16.555 -2.116 -6.571 1.00 30.28 C ATOM 649 C GLN A 72 16.176 -0.874 -5.796 1.00 28.31 C ATOM 650 O GLN A 72 15.930 -0.933 -4.592 1.00 28.31 O ATOM 651 CB GLN A 72 17.036 -3.224 -5.620 1.00 32.33 C ATOM 652 CG GLN A 72 17.053 -4.582 -6.290 1.00 39.21 C ATOM 653 CD GLN A 72 17.612 -5.703 -5.412 1.00 48.46 C ATOM 654 OE1 GLN A 72 17.723 -5.565 -4.189 1.00 58.17 O ATOM 655 NE2 GLN A 72 17.971 -6.824 -6.043 1.00 52.72 N ATOM 656 HE22 GLN A 72 17.861 -6.898 -7.074 1.00 0.00 H ATOM 657 HE21 GLN A 72 18.361 -7.623 -5.503 1.00 0.00 H ATOM 658 H GLN A 72 17.310 -2.084 -8.605 1.00 0.00 H ATOM 659 N SER A 73 16.120 0.253 -6.497 1.00 27.13 N ATOM 660 CA SER A 73 15.691 1.494 -5.895 1.00 27.16 C ATOM 661 C SER A 73 14.814 2.295 -6.858 1.00 25.20 C ATOM 662 O SER A 73 14.934 2.190 -8.075 1.00 24.02 O ATOM 663 CB SER A 73 16.896 2.298 -5.371 1.00 29.74 C ATOM 664 OG SER A 73 17.522 3.013 -6.385 1.00 33.26 O ATOM 665 HG SER A 73 17.845 2.385 -7.079 1.00 0.00 H ATOM 666 H SER A 73 16.391 0.242 -7.501 1.00 0.00 H ATOM 667 N VAL A 74 13.901 3.070 -6.278 1.00 23.52 N ATOM 668 CA VAL A 74 12.853 3.751 -7.010 1.00 21.74 C ATOM 669 C VAL A 74 13.286 5.158 -7.397 1.00 21.92 C ATOM 670 O VAL A 74 13.721 5.950 -6.558 1.00 21.73 O ATOM 671 CB VAL A 74 11.568 3.787 -6.161 1.00 22.61 C ATOM 672 CG1 VAL A 74 10.468 4.622 -6.821 1.00 22.59 C ATOM 673 CG2 VAL A 74 11.097 2.362 -5.881 1.00 21.90 C ATOM 674 H VAL A 74 13.942 3.193 -5.246 1.00 0.00 H ATOM 675 N LEU A 75 13.184 5.442 -8.690 1.00 22.18 N ATOM 676 CA LEU A 75 13.318 6.782 -9.214 1.00 23.00 C ATOM 677 C LEU A 75 11.963 7.237 -9.755 1.00 23.00 C ATOM 678 O LEU A 75 11.407 6.607 -10.658 1.00 21.65 O ATOM 679 CB LEU A 75 14.372 6.805 -10.334 1.00 23.43 C ATOM 680 CG LEU A 75 15.801 6.424 -9.903 1.00 24.33 C ATOM 681 CD1 LEU A 75 16.723 6.349 -11.106 1.00 25.34 C ATOM 682 CD2 LEU A 75 16.378 7.392 -8.874 1.00 24.77 C ATOM 683 H LEU A 75 12.999 4.665 -9.356 1.00 0.00 H ATOM 684 N CYS A 76 11.451 8.338 -9.205 1.00 23.19 N ATOM 685 CA CYS A 76 10.141 8.900 -9.593 1.00 22.42 C ATOM 686 C CYS A 76 10.270 9.903 -10.753 1.00 23.67 C ATOM 687 O CYS A 76 11.115 10.833 -10.712 1.00 23.00 O ATOM 688 CB CYS A 76 9.532 9.612 -8.393 1.00 22.67 C ATOM 689 SG CYS A 76 9.092 8.526 -7.030 1.00 23.33 S ATOM 690 H CYS A 76 12.000 8.825 -8.468 1.00 0.00 H ATOM 691 N GLY A 77 9.457 9.705 -11.793 1.00 23.02 N ATOM 692 CA GLY A 77 9.440 10.609 -12.946 1.00 23.76 C ATOM 693 C GLY A 77 9.416 9.919 -14.304 1.00 24.98 C ATOM 694 O GLY A 77 9.689 8.715 -14.403 1.00 25.46 O ATOM 695 H GLY A 77 8.817 8.885 -11.785 1.00 0.00 H ATOM 696 N PRO A 78 9.074 10.666 -15.375 1.00 23.92 N ATOM 697 CA PRO A 78 8.646 12.053 -15.374 1.00 25.15 C ATOM 698 C PRO A 78 7.256 12.218 -14.767 1.00 26.09 C ATOM 699 O PRO A 78 6.375 11.412 -15.061 1.00 24.46 O ATOM 700 CB PRO A 78 8.590 12.420 -16.872 1.00 24.99 C ATOM 701 CG PRO A 78 9.088 11.246 -17.620 1.00 24.74 C ATOM 702 CD PRO A 78 9.030 10.068 -16.717 1.00 24.16 C ATOM 703 N ALA A 79 7.076 13.252 -13.941 1.00 27.17 N ATOM 704 CA ALA A 79 5.763 13.578 -13.343 1.00 26.57 C ATOM 705 C ALA A 79 5.028 14.652 -14.144 1.00 27.02 C ATOM 706 O ALA A 79 5.596 15.699 -14.450 1.00 27.12 O ATOM 707 CB ALA A 79 5.943 14.036 -11.916 1.00 26.42 C ATOM 708 H ALA A 79 7.893 13.853 -13.709 1.00 0.00 H ATOM 709 N GLU A 80 3.768 14.392 -14.498 1.00 26.69 N ATOM 710 CA GLU A 80 2.939 15.379 -15.230 1.00 25.45 C ATOM 711 C GLU A 80 2.282 16.443 -14.352 1.00 25.33 C ATOM 712 O GLU A 80 1.837 17.497 -14.832 1.00 26.29 O ATOM 713 CB GLU A 80 1.870 14.662 -16.043 1.00 25.27 C ATOM 714 CG GLU A 80 2.444 13.657 -17.026 1.00 24.81 C ATOM 715 CD GLU A 80 1.362 12.903 -17.776 1.00 24.26 C ATOM 716 OE1 GLU A 80 0.598 12.170 -17.123 1.00 22.98 O ATOM 717 OE2 GLU A 80 1.275 13.049 -19.017 1.00 24.43 O ATOM 718 H GLU A 80 3.355 13.469 -14.253 1.00 0.00 H ATOM 719 N ASN A 81 2.207 16.168 -13.063 1.00 25.61 N ATOM 720 CA ASN A 81 1.531 17.059 -12.139 1.00 25.61 C ATOM 721 C ASN A 81 1.952 16.742 -10.701 1.00 27.08 C ATOM 722 O ASN A 81 2.708 15.797 -10.463 1.00 26.46 O ATOM 723 CB ASN A 81 0.011 16.944 -12.331 1.00 25.98 C ATOM 724 CG ASN A 81 -0.523 15.545 -12.067 1.00 26.57 C ATOM 725 OD1 ASN A 81 -0.087 14.864 -11.145 1.00 26.78 O ATOM 726 ND2 ASN A 81 -1.511 15.130 -12.850 1.00 28.18 N ATOM 727 HD22 ASN A 81 -1.853 15.737 -13.622 1.00 0.00 H ATOM 728 HD21 ASN A 81 -1.943 14.197 -12.692 1.00 0.00 H ATOM 729 H ASN A 81 2.641 15.295 -12.702 1.00 0.00 H ATOM 730 N LYS A 82 1.457 17.523 -9.758 1.00 28.13 N ATOM 731 CA LYS A 82 1.827 17.383 -8.345 1.00 32.25 C ATOM 732 C LYS A 82 1.403 16.034 -7.742 1.00 29.33 C ATOM 733 O LYS A 82 2.158 15.423 -6.983 1.00 27.20 O ATOM 734 CB LYS A 82 1.211 18.520 -7.525 1.00 37.96 C ATOM 735 CG LYS A 82 1.936 18.822 -6.220 1.00 47.59 C ATOM 736 CD LYS A 82 2.959 19.937 -6.378 1.00 54.22 C ATOM 737 CE LYS A 82 3.321 20.535 -5.026 1.00 60.88 C ATOM 738 NZ LYS A 82 4.236 21.703 -5.176 1.00 64.83 N ATOM 739 HZ1 LYS A 82 5.111 21.398 -5.648 1.00 0.00 H ATOM 740 HZ2 LYS A 82 3.770 22.436 -5.748 1.00 0.00 H ATOM 741 HZ3 LYS A 82 4.463 22.087 -4.236 1.00 0.00 H ATOM 742 H LYS A 82 0.780 18.265 -10.027 1.00 0.00 H ATOM 743 N CYS A 83 0.199 15.574 -8.076 1.00 26.16 N ATOM 744 CA CYS A 83 -0.304 14.324 -7.527 1.00 24.93 C ATOM 745 C CYS A 83 0.610 13.162 -7.884 1.00 24.46 C ATOM 746 O CYS A 83 0.905 12.330 -7.043 1.00 24.93 O ATOM 747 CB CYS A 83 -1.750 14.043 -7.981 1.00 25.03 C ATOM 748 SG CYS A 83 -3.019 15.106 -7.221 1.00 26.16 S ATOM 749 H CYS A 83 -0.391 16.116 -8.739 1.00 0.00 H ATOM 750 N GLN A 84 1.076 13.097 -9.124 1.00 25.12 N ATOM 751 CA GLN A 84 1.957 12.009 -9.510 1.00 26.43 C ATOM 752 C GLN A 84 3.246 12.014 -8.682 1.00 26.28 C ATOM 753 O GLN A 84 3.768 10.936 -8.337 1.00 25.82 O ATOM 754 CB GLN A 84 2.269 12.045 -11.007 1.00 26.88 C ATOM 755 CG GLN A 84 1.056 11.714 -11.884 1.00 27.17 C ATOM 756 CD GLN A 84 1.334 11.912 -13.359 1.00 26.63 C ATOM 757 OE1 GLN A 84 2.469 12.185 -13.763 1.00 27.37 O ATOM 758 NE2 GLN A 84 0.310 11.775 -14.170 1.00 26.57 N ATOM 759 HE22 GLN A 84 -0.629 11.545 -13.787 1.00 0.00 H ATOM 760 HE21 GLN A 84 0.438 11.897 -15.195 1.00 0.00 H ATOM 761 H GLN A 84 0.811 13.824 -9.819 1.00 0.00 H ATOM 762 N GLU A 85 3.756 13.195 -8.351 1.00 25.29 N ATOM 763 CA GLU A 85 4.977 13.239 -7.539 1.00 28.67 C ATOM 764 C GLU A 85 4.694 12.866 -6.076 1.00 27.98 C ATOM 765 O GLU A 85 5.465 12.103 -5.510 1.00 27.47 O ATOM 766 CB GLU A 85 5.797 14.543 -7.706 1.00 30.34 C ATOM 767 CG GLU A 85 5.066 15.834 -7.461 1.00 35.68 C ATOM 768 CD GLU A 85 5.829 17.089 -7.923 1.00 39.36 C ATOM 769 OE1 GLU A 85 6.284 17.148 -9.089 1.00 37.71 O ATOM 770 OE2 GLU A 85 5.945 18.033 -7.100 1.00 44.33 O ATOM 771 H GLU A 85 3.297 14.075 -8.663 1.00 0.00 H ATOM 772 N LEU A 86 3.575 13.326 -5.494 1.00 27.33 N ATOM 773 CA LEU A 86 3.198 12.907 -4.124 1.00 27.62 C ATOM 774 C LEU A 86 3.000 11.385 -4.004 1.00 25.13 C ATOM 775 O LEU A 86 3.489 10.742 -3.076 1.00 22.28 O ATOM 776 CB LEU A 86 1.924 13.606 -3.639 1.00 29.77 C ATOM 777 CG LEU A 86 1.918 15.140 -3.480 1.00 33.53 C ATOM 778 CD1 LEU A 86 0.541 15.616 -2.984 1.00 33.64 C ATOM 779 CD2 LEU A 86 3.021 15.646 -2.548 1.00 34.86 C ATOM 780 H LEU A 86 2.963 13.987 -6.013 1.00 0.00 H ATOM 781 N LEU A 87 2.232 10.835 -4.936 1.00 23.29 N ATOM 782 CA LEU A 87 1.942 9.402 -4.961 1.00 22.07 C ATOM 783 C LEU A 87 3.229 8.587 -5.016 1.00 20.60 C ATOM 784 O LEU A 87 3.427 7.685 -4.215 1.00 20.48 O ATOM 785 CB LEU A 87 1.006 9.067 -6.131 1.00 22.09 C ATOM 786 CG LEU A 87 -0.513 9.162 -5.856 1.00 22.02 C ATOM 787 CD1 LEU A 87 -0.928 10.342 -5.013 1.00 21.79 C ATOM 788 CD2 LEU A 87 -1.284 9.188 -7.166 1.00 23.00 C ATOM 789 H LEU A 87 1.823 11.444 -5.673 1.00 0.00 H ATOM 790 N CYS A 88 4.116 8.938 -5.935 1.00 20.93 N ATOM 791 CA CYS A 88 5.391 8.242 -6.072 1.00 20.97 C ATOM 792 C CYS A 88 6.283 8.377 -4.834 1.00 21.09 C ATOM 793 O CYS A 88 6.947 7.419 -4.446 1.00 21.70 O ATOM 794 CB CYS A 88 6.130 8.683 -7.342 1.00 21.20 C ATOM 795 SG CYS A 88 7.464 7.556 -7.808 1.00 22.36 S ATOM 796 H CYS A 88 3.898 9.729 -6.574 1.00 0.00 H ATOM 797 N LYS A 89 6.291 9.542 -4.202 1.00 21.98 N ATOM 798 CA LYS A 89 6.952 9.698 -2.906 1.00 23.79 C ATOM 799 C LYS A 89 6.383 8.756 -1.817 1.00 22.84 C ATOM 800 O LYS A 89 7.129 8.098 -1.069 1.00 21.93 O ATOM 801 CB LYS A 89 6.845 11.158 -2.430 1.00 28.45 C ATOM 802 CG LYS A 89 7.806 12.101 -3.120 1.00 34.25 C ATOM 803 CD LYS A 89 7.604 13.545 -2.676 1.00 41.49 C ATOM 804 CE LYS A 89 8.326 14.529 -3.599 1.00 45.80 C ATOM 805 NZ LYS A 89 7.820 15.921 -3.405 1.00 50.61 N ATOM 806 HZ1 LYS A 89 6.802 15.951 -3.617 1.00 0.00 H ATOM 807 HZ2 LYS A 89 7.979 16.212 -2.419 1.00 0.00 H ATOM 808 HZ3 LYS A 89 8.328 16.565 -4.044 1.00 0.00 H ATOM 809 H LYS A 89 5.818 10.361 -4.635 1.00 0.00 H ATOM 810 N CYS A 90 5.062 8.685 -1.710 1.00 21.52 N ATOM 811 CA CYS A 90 4.443 7.796 -0.720 1.00 21.54 C ATOM 812 C CYS A 90 4.872 6.323 -0.929 1.00 20.21 C ATOM 813 O CYS A 90 5.265 5.659 0.020 1.00 20.06 O ATOM 814 CB CYS A 90 2.904 7.907 -0.735 1.00 22.21 C ATOM 815 SG CYS A 90 2.168 9.467 -0.164 1.00 24.63 S ATOM 816 H CYS A 90 4.462 9.263 -2.332 1.00 0.00 H ATOM 817 N ASP A 91 4.807 5.837 -2.170 1.00 19.29 N ATOM 818 CA ASP A 91 5.133 4.454 -2.488 1.00 19.21 C ATOM 819 C ASP A 91 6.652 4.155 -2.378 1.00 19.45 C ATOM 820 O ASP A 91 7.071 3.129 -1.829 1.00 19.12 O ATOM 821 CB ASP A 91 4.571 4.082 -3.867 1.00 19.02 C ATOM 822 CG ASP A 91 3.028 4.194 -3.952 1.00 19.69 C ATOM 823 OD1 ASP A 91 2.319 4.236 -2.900 1.00 18.86 O ATOM 824 OD2 ASP A 91 2.532 4.227 -5.104 1.00 19.78 O ATOM 825 H ASP A 91 4.512 6.471 -2.940 1.00 0.00 H ATOM 826 N GLN A 92 7.471 5.079 -2.852 1.00 21.13 N ATOM 827 CA GLN A 92 8.918 5.021 -2.620 1.00 22.93 C ATOM 828 C GLN A 92 9.234 4.866 -1.122 1.00 23.31 C ATOM 829 O GLN A 92 10.053 4.034 -0.721 1.00 23.54 O ATOM 830 CB GLN A 92 9.576 6.279 -3.184 1.00 24.54 C ATOM 831 CG GLN A 92 11.106 6.320 -3.115 1.00 27.03 C ATOM 832 CD GLN A 92 11.623 7.606 -3.723 1.00 26.56 C ATOM 833 OE1 GLN A 92 11.399 8.660 -3.175 1.00 26.56 O ATOM 834 NE2 GLN A 92 12.232 7.528 -4.889 1.00 26.88 N ATOM 835 HE22 GLN A 92 12.404 6.599 -5.325 1.00 0.00 H ATOM 836 HE21 GLN A 92 12.540 8.395 -5.374 1.00 0.00 H ATOM 837 H GLN A 92 7.078 5.868 -3.404 1.00 0.00 H ATOM 838 N GLU A 93 8.588 5.679 -0.302 1.00 23.66 N ATOM 839 CA GLU A 93 8.866 5.677 1.131 1.00 24.70 C ATOM 840 C GLU A 93 8.494 4.333 1.780 1.00 22.60 C ATOM 841 O GLU A 93 9.280 3.800 2.528 1.00 19.86 O ATOM 842 CB GLU A 93 8.134 6.830 1.822 1.00 27.95 C ATOM 843 CG GLU A 93 8.179 6.782 3.345 1.00 34.35 C ATOM 844 CD GLU A 93 7.439 7.948 3.998 1.00 41.72 C ATOM 845 OE1 GLU A 93 6.233 8.185 3.695 1.00 44.12 O ATOM 846 OE2 GLU A 93 8.073 8.628 4.836 1.00 49.13 O ATOM 847 H GLU A 93 7.872 6.329 -0.684 1.00 0.00 H ATOM 848 N ILE A 94 7.298 3.803 1.495 1.00 21.05 N ATOM 849 CA ILE A 94 6.910 2.520 2.073 1.00 21.52 C ATOM 850 C ILE A 94 7.811 1.394 1.552 1.00 21.47 C ATOM 851 O ILE A 94 8.210 0.509 2.333 1.00 20.04 O ATOM 852 CB ILE A 94 5.391 2.194 1.934 1.00 21.34 C ATOM 853 CG1 ILE A 94 5.027 1.102 2.934 1.00 21.05 C ATOM 854 CG2 ILE A 94 5.001 1.822 0.499 1.00 21.98 C ATOM 855 CD1 ILE A 94 3.708 0.389 2.674 1.00 21.93 C ATOM 856 H ILE A 94 6.645 4.306 0.861 1.00 0.00 H ATOM 857 N ALA A 95 8.138 1.451 0.256 1.00 22.04 N ATOM 858 CA ALA A 95 9.023 0.481 -0.371 1.00 22.14 C ATOM 859 C ALA A 95 10.393 0.469 0.317 1.00 22.64 C ATOM 860 O ALA A 95 10.888 -0.602 0.684 1.00 21.99 O ATOM 861 CB ALA A 95 9.166 0.760 -1.869 1.00 22.16 C ATOM 862 H ALA A 95 7.745 2.218 -0.326 1.00 0.00 H ATOM 863 N ASN A 96 10.995 1.644 0.502 1.00 22.33 N ATOM 864 CA ASN A 96 12.283 1.745 1.239 1.00 22.90 C ATOM 865 C ASN A 96 12.149 1.258 2.710 1.00 23.58 C ATOM 866 O ASN A 96 13.051 0.587 3.252 1.00 26.00 O ATOM 867 CB ASN A 96 12.807 3.188 1.242 1.00 21.62 C ATOM 868 CG ASN A 96 13.269 3.684 -0.139 1.00 21.60 C ATOM 869 OD1 ASN A 96 13.445 2.928 -1.085 1.00 21.63 O ATOM 870 ND2 ASN A 96 13.468 4.987 -0.240 1.00 20.82 N ATOM 871 HD22 ASN A 96 13.309 5.603 0.583 1.00 0.00 H ATOM 872 HD21 ASN A 96 13.783 5.396 -1.143 1.00 0.00 H ATOM 873 H ASN A 96 10.555 2.507 0.123 1.00 0.00 H ATOM 874 N CYS A 97 11.023 1.596 3.343 1.00 22.54 N ATOM 875 CA CYS A 97 10.752 1.231 4.736 1.00 23.64 C ATOM 876 C CYS A 97 10.682 -0.297 4.910 1.00 24.11 C ATOM 877 O CYS A 97 11.386 -0.878 5.727 1.00 25.57 O ATOM 878 CB CYS A 97 9.437 1.894 5.170 1.00 24.43 C ATOM 879 SG CYS A 97 9.035 1.828 6.933 1.00 26.23 S ATOM 880 H CYS A 97 10.306 2.143 2.824 1.00 0.00 H ATOM 881 N LEU A 98 9.838 -0.935 4.110 1.00 23.92 N ATOM 882 CA LEU A 98 9.602 -2.367 4.190 1.00 24.15 C ATOM 883 C LEU A 98 10.812 -3.219 3.808 1.00 25.35 C ATOM 884 O LEU A 98 11.016 -4.295 4.378 1.00 24.68 O ATOM 885 CB LEU A 98 8.412 -2.746 3.298 1.00 24.53 C ATOM 886 CG LEU A 98 7.052 -2.179 3.714 1.00 24.66 C ATOM 887 CD1 LEU A 98 6.026 -2.335 2.599 1.00 25.87 C ATOM 888 CD2 LEU A 98 6.556 -2.860 4.986 1.00 24.55 C ATOM 889 H LEU A 98 9.322 -0.386 3.393 1.00 0.00 H ATOM 890 N ALA A 99 11.615 -2.735 2.857 1.00 25.94 N ATOM 891 CA ALA A 99 12.859 -3.422 2.453 1.00 27.22 C ATOM 892 C ALA A 99 13.919 -3.568 3.564 1.00 28.46 C ATOM 893 O ALA A 99 14.798 -4.426 3.469 1.00 29.35 O ATOM 894 CB ALA A 99 13.481 -2.712 1.257 1.00 26.61 C ATOM 895 H ALA A 99 11.356 -1.845 2.385 1.00 0.00 H ATOM 896 N GLN A 100 13.846 -2.718 4.585 1.00 30.22 N ATOM 897 CA GLN A 100 14.756 -2.752 5.740 1.00 31.21 C ATOM 898 C GLN A 100 14.287 -3.589 6.920 1.00 31.49 C ATOM 899 O GLN A 100 14.917 -3.548 7.974 1.00 34.09 O ATOM 900 CB GLN A 100 14.906 -1.350 6.291 1.00 32.72 C ATOM 901 CG GLN A 100 15.741 -0.459 5.441 1.00 35.78 C ATOM 902 CD GLN A 100 15.637 0.960 5.916 1.00 37.28 C ATOM 903 OE1 GLN A 100 16.110 1.284 6.997 1.00 35.11 O ATOM 904 NE2 GLN A 100 14.991 1.805 5.124 1.00 40.05 N ATOM 905 HE22 GLN A 100 14.609 1.476 4.214 1.00 0.00 H ATOM 906 HE21 GLN A 100 14.867 2.796 5.412 1.00 0.00 H ATOM 907 H GLN A 100 13.104 -1.989 4.565 1.00 0.00 H ATOM 908 N THR A 101 13.179 -4.305 6.761 1.00 33.05 N ATOM 909 CA THR A 101 12.531 -5.001 7.865 1.00 34.10 C ATOM 910 C THR A 101 12.574 -6.517 7.746 1.00 34.16 C ATOM 911 O THR A 101 12.649 -7.101 6.659 1.00 31.52 O ATOM 912 CB THR A 101 11.032 -4.622 7.992 1.00 35.79 C ATOM 913 OG1 THR A 101 10.305 -5.111 6.848 1.00 36.86 O ATOM 914 CG2 THR A 101 10.865 -3.118 8.126 1.00 34.53 C ATOM 915 HG1 THR A 101 10.677 -4.706 6.025 1.00 0.00 H ATOM 916 H THR A 101 12.758 -4.371 5.812 1.00 0.00 H ATOM 917 N GLU A 102 12.483 -7.140 8.908 1.00 35.91 N ATOM 918 CA GLU A 102 12.310 -8.560 8.999 1.00 37.67 C ATOM 919 C GLU A 102 10.825 -8.878 9.087 1.00 34.69 C ATOM 920 O GLU A 102 10.043 -8.113 9.658 1.00 33.67 O ATOM 921 CB GLU A 102 13.101 -9.110 10.189 1.00 41.25 C ATOM 922 CG GLU A 102 14.501 -9.541 9.772 1.00 44.75 C ATOM 923 CD GLU A 102 15.564 -9.101 10.739 1.00 48.48 C ATOM 924 OE1 GLU A 102 15.525 -9.542 11.902 1.00 53.15 O ATOM 925 OE2 GLU A 102 16.429 -8.300 10.328 1.00 56.01 O ATOM 926 H GLU A 102 12.539 -6.582 9.784 1.00 0.00 H ATOM 927 N TYR A 103 10.450 -10.004 8.486 1.00 32.69 N ATOM 928 CA TYR A 103 9.055 -10.398 8.379 1.00 30.89 C ATOM 929 C TYR A 103 8.694 -11.263 9.573 1.00 29.27 C ATOM 930 O TYR A 103 9.434 -12.166 9.922 1.00 29.20 O ATOM 931 CB TYR A 103 8.794 -11.154 7.069 1.00 28.86 C ATOM 932 CG TYR A 103 7.317 -11.235 6.689 1.00 28.83 C ATOM 933 CD1 TYR A 103 6.653 -10.128 6.154 1.00 28.76 C ATOM 934 CD2 TYR A 103 6.586 -12.417 6.858 1.00 28.14 C ATOM 935 CE1 TYR A 103 5.310 -10.197 5.793 1.00 28.09 C ATOM 936 CE2 TYR A 103 5.244 -12.489 6.507 1.00 29.06 C ATOM 937 CZ TYR A 103 4.611 -11.374 5.970 1.00 27.25 C ATOM 938 OH TYR A 103 3.282 -11.432 5.616 1.00 25.75 O ATOM 939 HH TYR A 103 3.000 -10.555 5.254 1.00 0.00 H ATOM 940 H TYR A 103 11.180 -10.623 8.079 1.00 0.00 H ATOM 941 N ASN A 104 7.561 -10.952 10.201 1.00 28.90 N ATOM 942 CA ASN A 104 7.034 -11.734 11.300 1.00 27.17 C ATOM 943 C ASN A 104 5.772 -12.438 10.841 1.00 26.50 C ATOM 944 O ASN A 104 4.689 -11.845 10.857 1.00 27.23 O ATOM 945 CB ASN A 104 6.742 -10.842 12.519 1.00 27.72 C ATOM 946 CG ASN A 104 8.004 -10.343 13.200 1.00 26.47 C ATOM 947 OD1 ASN A 104 8.893 -11.117 13.512 1.00 25.48 O ATOM 948 ND2 ASN A 104 8.079 -9.040 13.443 1.00 28.78 N ATOM 949 HD22 ASN A 104 7.299 -8.413 13.161 1.00 0.00 H ATOM 950 HD21 ASN A 104 8.918 -8.647 13.915 1.00 0.00 H ATOM 951 H ASN A 104 7.033 -10.112 9.889 1.00 0.00 H ATOM 952 N LEU A 105 5.928 -13.710 10.471 1.00 26.87 N ATOM 953 CA LEU A 105 4.851 -14.560 9.943 1.00 28.50 C ATOM 954 C LEU A 105 3.597 -14.525 10.794 1.00 27.29 C ATOM 955 O LEU A 105 2.467 -14.580 10.274 1.00 25.08 O ATOM 956 CB LEU A 105 5.313 -16.030 9.840 1.00 30.33 C ATOM 957 CG LEU A 105 4.832 -16.898 8.651 1.00 32.72 C ATOM 958 CD1 LEU A 105 4.459 -18.312 9.088 1.00 32.33 C ATOM 959 CD2 LEU A 105 3.695 -16.297 7.821 1.00 31.73 C ATOM 960 H LEU A 105 6.876 -14.129 10.562 1.00 0.00 H ATOM 961 N LYS A 106 3.809 -14.437 12.109 1.00 28.15 N ATOM 962 CA LYS A 106 2.724 -14.505 13.082 1.00 26.85 C ATOM 963 C LYS A 106 1.730 -13.336 12.943 1.00 27.43 C ATOM 964 O LYS A 106 0.570 -13.461 13.356 1.00 30.03 O ATOM 965 CB LYS A 106 3.291 -14.655 14.504 1.00 26.09 C ATOM 966 CG LYS A 106 3.943 -13.415 15.059 1.00 26.17 C ATOM 967 CD LYS A 106 4.802 -13.675 16.280 1.00 25.95 C ATOM 968 CE LYS A 106 5.075 -12.354 16.984 1.00 26.80 C ATOM 969 NZ LYS A 106 5.899 -12.520 18.208 1.00 27.57 N ATOM 970 HZ1 LYS A 106 5.403 -13.143 18.877 1.00 0.00 H ATOM 971 HZ2 LYS A 106 6.815 -12.942 17.953 1.00 0.00 H ATOM 972 HZ3 LYS A 106 6.055 -11.591 18.648 1.00 0.00 H ATOM 973 H LYS A 106 4.783 -14.316 12.452 1.00 0.00 H ATOM 974 N TYR A 107 2.176 -12.226 12.346 1.00 25.91 N ATOM 975 CA TYR A 107 1.309 -11.070 12.087 1.00 27.71 C ATOM 976 C TYR A 107 0.537 -11.119 10.757 1.00 28.01 C ATOM 977 O TYR A 107 -0.371 -10.308 10.541 1.00 29.55 O ATOM 978 CB TYR A 107 2.099 -9.754 12.236 1.00 26.60 C ATOM 979 CG TYR A 107 2.621 -9.544 13.640 1.00 26.21 C ATOM 980 CD1 TYR A 107 1.793 -9.736 14.751 1.00 27.57 C ATOM 981 CD2 TYR A 107 3.931 -9.152 13.865 1.00 26.81 C ATOM 982 CE1 TYR A 107 2.266 -9.563 16.045 1.00 27.61 C ATOM 983 CE2 TYR A 107 4.411 -8.957 15.150 1.00 27.03 C ATOM 984 CZ TYR A 107 3.583 -9.175 16.236 1.00 28.13 C ATOM 985 OH TYR A 107 4.059 -9.002 17.507 1.00 30.19 O ATOM 986 HH TYR A 107 4.820 -9.616 17.660 1.00 0.00 H ATOM 987 H TYR A 107 3.173 -12.180 12.055 1.00 0.00 H ATOM 988 N LEU A 108 0.855 -12.073 9.880 1.00 29.31 N ATOM 989 CA LEU A 108 0.082 -12.241 8.642 1.00 29.58 C ATOM 990 C LEU A 108 -1.309 -12.768 9.021 1.00 29.61 C ATOM 991 O LEU A 108 -1.418 -13.733 9.769 1.00 30.78 O ATOM 992 CB LEU A 108 0.805 -13.195 7.671 1.00 30.22 C ATOM 993 CG LEU A 108 0.098 -13.523 6.332 1.00 31.77 C ATOM 994 CD1 LEU A 108 -0.082 -12.289 5.454 1.00 31.19 C ATOM 995 CD2 LEU A 108 0.893 -14.546 5.555 1.00 31.80 C ATOM 996 H LEU A 108 1.658 -12.704 10.075 1.00 0.00 H ATOM 997 N PHE A 109 -2.362 -12.130 8.518 1.00 31.34 N ATOM 998 CA PHE A 109 -3.764 -12.449 8.907 1.00 32.11 C ATOM 999 C PHE A 109 -3.973 -12.394 10.422 1.00 33.42 C ATOM 1000 O PHE A 109 -4.526 -13.324 11.037 1.00 34.34 O ATOM 1001 CB PHE A 109 -4.237 -13.803 8.355 1.00 33.51 C ATOM 1002 CG PHE A 109 -4.015 -13.966 6.874 1.00 35.87 C ATOM 1003 CD1 PHE A 109 -4.455 -12.999 5.978 1.00 35.70 C ATOM 1004 CD2 PHE A 109 -3.345 -15.092 6.374 1.00 39.91 C ATOM 1005 CE1 PHE A 109 -4.242 -13.142 4.618 1.00 38.32 C ATOM 1006 CE2 PHE A 109 -3.125 -15.241 5.006 1.00 41.57 C ATOM 1007 CZ PHE A 109 -3.590 -14.265 4.128 1.00 41.00 C ATOM 1008 H PHE A 109 -2.199 -11.375 7.822 1.00 0.00 H ATOM 1009 N TYR A 110 -3.529 -11.288 11.015 1.00 32.49 N ATOM 1010 CA TYR A 110 -3.635 -11.084 12.448 1.00 33.29 C ATOM 1011 C TYR A 110 -5.079 -10.725 12.775 1.00 34.42 C ATOM 1012 O TYR A 110 -5.695 -9.983 12.011 1.00 34.59 O ATOM 1013 CB TYR A 110 -2.699 -9.958 12.867 1.00 33.72 C ATOM 1014 CG TYR A 110 -2.358 -9.947 14.332 1.00 35.02 C ATOM 1015 CD1 TYR A 110 -1.560 -10.952 14.877 1.00 37.30 C ATOM 1016 CD2 TYR A 110 -2.807 -8.930 15.173 1.00 34.77 C ATOM 1017 CE1 TYR A 110 -1.229 -10.959 16.214 1.00 37.95 C ATOM 1018 CE2 TYR A 110 -2.477 -8.932 16.515 1.00 36.50 C ATOM 1019 CZ TYR A 110 -1.683 -9.957 17.020 1.00 39.63 C ATOM 1020 OH TYR A 110 -1.319 -10.038 18.343 1.00 49.55 O ATOM 1021 HH TYR A 110 -0.757 -10.841 18.481 1.00 0.00 H ATOM 1022 H TYR A 110 -3.092 -10.546 10.432 1.00 0.00 H ATOM 1023 N PRO A 111 -5.635 -11.251 13.900 1.00 35.05 N ATOM 1024 CA PRO A 111 -7.027 -10.942 14.239 1.00 33.72 C ATOM 1025 C PRO A 111 -7.231 -9.463 14.561 1.00 32.93 C ATOM 1026 O PRO A 111 -6.518 -8.903 15.397 1.00 30.03 O ATOM 1027 CB PRO A 111 -7.300 -11.808 15.474 1.00 34.50 C ATOM 1028 CG PRO A 111 -5.982 -12.145 16.035 1.00 34.56 C ATOM 1029 CD PRO A 111 -5.023 -12.170 14.881 1.00 34.62 C ATOM 1030 N GLN A 112 -8.199 -8.857 13.878 1.00 34.11 N ATOM 1031 CA GLN A 112 -8.554 -7.449 14.047 1.00 36.76 C ATOM 1032 C GLN A 112 -9.072 -7.161 15.452 1.00 34.17 C ATOM 1033 O GLN A 112 -8.930 -6.042 15.948 1.00 34.73 O ATOM 1034 CB GLN A 112 -9.608 -7.028 13.017 1.00 41.19 C ATOM 1035 CG GLN A 112 -9.639 -5.531 12.728 1.00 48.95 C ATOM 1036 CD GLN A 112 -10.909 -5.077 11.995 1.00 55.23 C ATOM 1037 OE1 GLN A 112 -11.676 -4.267 12.513 1.00 62.00 O ATOM 1038 NE2 GLN A 112 -11.129 -5.598 10.792 1.00 54.88 N ATOM 1039 HE22 GLN A 112 -10.455 -6.280 10.390 1.00 0.00 H ATOM 1040 HE21 GLN A 112 -11.975 -5.323 10.253 1.00 0.00 H ATOM 1041 H GLN A 112 -8.734 -9.417 13.184 1.00 0.00 H ATOM 1042 N PHE A 113 -9.644 -8.171 16.100 1.00 33.06 N ATOM 1043 CA PHE A 113 -10.159 -8.009 17.463 1.00 33.07 C ATOM 1044 C PHE A 113 -9.051 -7.704 18.490 1.00 32.68 C ATOM 1045 O PHE A 113 -9.336 -7.193 19.584 1.00 34.46 O ATOM 1046 CB PHE A 113 -11.103 -9.176 17.875 1.00 33.05 C ATOM 1047 CG PHE A 113 -10.413 -10.496 18.181 1.00 33.93 C ATOM 1048 CD1 PHE A 113 -9.677 -10.676 19.357 1.00 34.10 C ATOM 1049 CD2 PHE A 113 -10.566 -11.591 17.325 1.00 34.58 C ATOM 1050 CE1 PHE A 113 -9.077 -11.901 19.651 1.00 32.62 C ATOM 1051 CE2 PHE A 113 -9.959 -12.812 17.613 1.00 34.65 C ATOM 1052 CZ PHE A 113 -9.215 -12.964 18.780 1.00 32.77 C ATOM 1053 H PHE A 113 -9.728 -9.095 15.630 1.00 0.00 H ATOM 1054 N LEU A 114 -7.800 -7.985 18.131 1.00 31.18 N ATOM 1055 CA LEU A 114 -6.634 -7.628 18.971 1.00 31.46 C ATOM 1056 C LEU A 114 -6.043 -6.239 18.708 1.00 31.27 C ATOM 1057 O LEU A 114 -5.097 -5.824 19.366 1.00 31.47 O ATOM 1058 CB LEU A 114 -5.514 -8.649 18.790 1.00 30.29 C ATOM 1059 CG LEU A 114 -5.681 -10.044 19.380 1.00 30.70 C ATOM 1060 CD1 LEU A 114 -4.352 -10.763 19.246 1.00 31.29 C ATOM 1061 CD2 LEU A 114 -6.106 -10.019 20.831 1.00 31.39 C ATOM 1062 H LEU A 114 -7.636 -8.473 17.227 1.00 0.00 H ATOM 1063 N CYS A 115 -6.589 -5.536 17.737 1.00 31.34 N ATOM 1064 CA CYS A 115 -6.149 -4.199 17.432 1.00 32.72 C ATOM 1065 C CYS A 115 -7.011 -3.168 18.193 1.00 32.93 C ATOM 1066 O CYS A 115 -8.231 -3.142 18.051 1.00 31.94 O ATOM 1067 CB CYS A 115 -6.224 -3.990 15.907 1.00 34.19 C ATOM 1068 SG CYS A 115 -5.179 -5.134 14.948 1.00 31.14 S ATOM 1069 H CYS A 115 -7.357 -5.957 17.176 1.00 0.00 H ATOM 1070 N GLU A 116 -6.354 -2.309 18.965 1.00 33.27 N ATOM 1071 CA GLU A 116 -7.034 -1.317 19.804 1.00 35.22 C ATOM 1072 C GLU A 116 -7.776 -0.311 18.941 1.00 38.67 C ATOM 1073 O GLU A 116 -7.384 -0.093 17.790 1.00 40.00 O ATOM 1074 CB GLU A 116 -6.033 -0.576 20.676 1.00 33.68 C ATOM 1075 CG GLU A 116 -5.238 -1.479 21.599 1.00 35.00 C ATOM 1076 CD GLU A 116 -4.033 -2.144 20.934 1.00 37.33 C ATOM 1077 OE1 GLU A 116 -3.945 -2.160 19.688 1.00 38.20 O ATOM 1078 OE2 GLU A 116 -3.173 -2.682 21.656 1.00 40.29 O ATOM 1079 H GLU A 116 -5.315 -2.342 18.975 1.00 0.00 H ATOM 1080 N PRO A 117 -8.845 0.317 19.480 1.00 42.54 N ATOM 1081 CA PRO A 117 -9.608 1.263 18.654 1.00 44.21 C ATOM 1082 C PRO A 117 -8.867 2.565 18.319 1.00 44.40 C ATOM 1083 O PRO A 117 -9.145 3.155 17.287 1.00 47.74 O ATOM 1084 CB PRO A 117 -10.869 1.551 19.498 1.00 44.01 C ATOM 1085 CG PRO A 117 -10.821 0.601 20.645 1.00 44.46 C ATOM 1086 CD PRO A 117 -9.382 0.260 20.847 1.00 43.78 C ATOM 1087 N ASP A 118 -7.934 2.996 19.167 1.00 47.96 N ATOM 1088 CA ASP A 118 -7.178 4.237 18.944 1.00 49.93 C ATOM 1089 C ASP A 118 -5.866 3.968 18.225 1.00 46.95 C ATOM 1090 O ASP A 118 -5.247 2.924 18.409 1.00 46.45 O ATOM 1091 CB ASP A 118 -6.849 4.920 20.273 1.00 57.44 C ATOM 1092 CG ASP A 118 -8.092 5.262 21.093 1.00 65.32 C ATOM 1093 OD1 ASP A 118 -9.109 5.721 20.511 1.00 67.57 O ATOM 1094 OD2 ASP A 118 -8.038 5.074 22.334 1.00 72.97 O ATOM 1095 H ASP A 118 -7.733 2.434 20.018 1.00 0.00 H ATOM 1096 N SER A 119 -5.415 4.949 17.454 1.00 43.84 N ATOM 1097 CA SER A 119 -4.182 4.824 16.673 1.00 43.61 C ATOM 1098 C SER A 119 -3.147 5.919 17.015 1.00 42.23 C ATOM 1099 O SER A 119 -3.499 6.938 17.602 1.00 43.05 O ATOM 1100 CB SER A 119 -4.542 4.858 15.184 1.00 41.95 C ATOM 1101 OG SER A 119 -5.517 3.863 14.889 1.00 42.75 O ATOM 1102 HG SER A 119 -5.740 3.896 13.925 1.00 0.00 H ATOM 1103 H SER A 119 -5.955 5.836 17.402 1.00 0.00 H ATOM 1104 N PRO A 120 -1.858 5.702 16.678 1.00 41.86 N ATOM 1105 CA PRO A 120 -0.923 6.820 16.780 1.00 41.01 C ATOM 1106 C PRO A 120 -1.244 7.875 15.726 1.00 43.36 C ATOM 1107 O PRO A 120 -1.843 7.552 14.702 1.00 41.98 O ATOM 1108 CB PRO A 120 0.450 6.177 16.516 1.00 40.05 C ATOM 1109 CG PRO A 120 0.260 4.724 16.754 1.00 41.28 C ATOM 1110 CD PRO A 120 -1.164 4.434 16.385 1.00 42.49 C ATOM 1111 N LYS A 121 -0.861 9.120 16.002 1.00 46.46 N ATOM 1112 CA LYS A 121 -1.066 10.234 15.095 1.00 47.75 C ATOM 1113 C LYS A 121 -0.187 10.130 13.858 1.00 46.67 C ATOM 1114 O LYS A 121 0.858 9.489 13.875 1.00 45.77 O ATOM 1115 CB LYS A 121 -0.778 11.554 15.812 1.00 53.31 C ATOM 1116 CG LYS A 121 -1.799 11.902 16.891 1.00 59.38 C ATOM 1117 CD LYS A 121 -1.379 13.117 17.717 1.00 64.24 C ATOM 1118 CE LYS A 121 -1.889 14.433 17.143 1.00 66.34 C ATOM 1119 NZ LYS A 121 -3.302 14.699 17.542 1.00 69.55 N ATOM 1120 HZ1 LYS A 121 -3.910 13.931 17.192 1.00 0.00 H ATOM 1121 HZ2 LYS A 121 -3.365 14.747 18.579 1.00 0.00 H ATOM 1122 HZ3 LYS A 121 -3.612 15.603 17.132 1.00 0.00 H ATOM 1123 H LYS A 121 -0.392 9.303 16.912 1.00 0.00 H ATOM 1124 N CYS A 122 -0.631 10.775 12.786 1.00 45.19 N ATOM 1125 CA CYS A 122 0.125 10.854 11.530 1.00 43.27 C ATOM 1126 C CYS A 122 1.248 11.899 11.545 1.00 43.55 C ATOM 1127 O CYS A 122 1.040 13.029 11.969 1.00 46.79 O ATOM 1128 CB CYS A 122 -0.836 11.148 10.381 1.00 38.78 C ATOM 1129 SG CYS A 122 -1.784 9.692 9.936 1.00 38.79 S ATOM 1130 H CYS A 122 -1.557 11.246 12.838 1.00 0.00 H TER 1131 CYS A 122 HETATM 1132 CA CA A 1 -3.879 0.359 5.897 1.00 25.46 CA HETATM 1133 O HOH 2 -4.223 -4.938 -3.055 1.00 39.13 O HETATM 1134 O HOH 3 -2.107 2.198 -10.424 1.00 17.19 O HETATM 1135 O HOH 4 0.168 5.379 -5.764 1.00 19.18 O HETATM 1136 O HOH 5 2.715 -3.413 -11.388 1.00 47.86 O HETATM 1137 O HOH 6 3.467 3.019 -14.125 1.00 33.71 O HETATM 1138 O HOH 7 9.794 -3.094 -0.327 1.00 19.97 O HETATM 1139 O HOH 8 9.306 -6.746 -1.700 1.00 23.57 O HETATM 1140 O HOH 9 16.145 -6.395 -0.640 1.00 40.68 O HETATM 1141 O HOH 10 12.742 -12.726 -4.191 1.00 38.73 O HETATM 1142 O HOH 11 8.459 -14.127 -1.045 1.00 28.55 O HETATM 1143 O HOH 12 7.371 5.348 7.035 1.00 45.81 O HETATM 1144 O HOH 13 -4.467 7.274 9.231 1.00 42.48 O HETATM 1145 O HOH 14 9.207 -5.620 0.812 1.00 21.05 O HETATM 1146 O HOH 15 -3.527 -8.702 9.915 1.00 21.33 O HETATM 1147 O HOH 16 -0.570 19.002 -3.977 1.00 65.27 O HETATM 1148 O HOH 17 -6.844 -3.842 11.885 1.00 44.06 O HETATM 1149 O HOH 18 -10.205 -0.373 9.816 1.00 34.10 O HETATM 1150 O HOH 19 -5.344 3.495 8.842 1.00 35.35 O HETATM 1151 O HOH 20 10.479 11.733 -4.945 1.00 46.08 O HETATM 1152 O HOH 21 5.299 -0.960 18.607 1.00 62.04 O HETATM 1153 O HOH 22 8.641 -6.293 10.949 1.00 29.40 O HETATM 1154 O HOH 23 6.782 5.042 9.496 1.00 41.97 O HETATM 1155 O HOH 24 6.072 4.240 5.039 1.00 30.09 O HETATM 1156 O HOH 25 4.376 6.162 10.810 1.00 56.93 O HETATM 1157 O HOH 26 -3.723 6.132 11.110 1.00 43.26 O HETATM 1158 O HOH 27 3.709 9.644 6.203 1.00 52.34 O HETATM 1159 O HOH 28 -6.201 4.017 6.109 1.00 41.25 O HETATM 1160 O HOH 29 2.796 9.442 9.735 1.00 44.61 O HETATM 1161 O HOH 30 -2.257 19.000 -5.809 1.00 43.11 O HETATM 1162 O HOH 31 -10.128 14.107 -6.241 1.00 57.89 O HETATM 1163 O HOH 32 -5.163 18.039 -7.481 1.00 34.88 O HETATM 1164 O HOH 33 -10.037 12.168 -4.385 1.00 46.94 O HETATM 1165 O HOH 34 -4.705 2.408 -11.835 1.00 30.38 O HETATM 1166 O HOH 35 -6.648 5.098 -14.023 1.00 44.58 O HETATM 1167 O HOH 36 -2.177 9.408 -14.699 1.00 44.66 O HETATM 1168 O HOH 37 -4.222 7.927 -14.310 1.00 26.35 O HETATM 1169 O HOH 38 2.343 0.301 -18.160 1.00 41.76 O HETATM 1170 O HOH 39 4.379 10.381 -13.727 1.00 36.39 O HETATM 1171 O HOH 40 6.130 10.025 -11.714 1.00 26.91 O HETATM 1172 O HOH 41 11.933 8.254 -18.281 1.00 37.39 O HETATM 1173 O HOH 42 17.550 6.874 -14.852 1.00 45.57 O HETATM 1174 O HOH 43 17.061 -3.385 -10.209 1.00 25.99 O HETATM 1175 O HOH 44 19.039 -1.743 -12.481 1.00 35.90 O HETATM 1176 O HOH 45 21.745 -0.708 -13.171 1.00 46.39 O HETATM 1177 O HOH 46 14.079 3.651 -3.470 1.00 22.33 O HETATM 1178 O HOH 47 10.006 6.974 -16.191 1.00 34.68 O HETATM 1179 O HOH 48 9.435 14.534 -13.294 1.00 38.87 O HETATM 1180 O HOH 49 -1.601 10.628 -17.946 1.00 34.31 O HETATM 1181 O HOH 50 0.946 10.024 -20.238 1.00 42.76 O HETATM 1182 O HOH 51 -3.407 13.093 -14.777 1.00 26.32 O HETATM 1183 O HOH 52 -0.589 20.112 -10.139 1.00 39.85 O HETATM 1184 O HOH 53 -3.481 17.410 -9.949 1.00 40.03 O HETATM 1185 O HOH 54 8.463 12.559 -6.645 1.00 38.43 O HETATM 1186 O HOH 55 4.827 6.031 3.111 1.00 28.83 O HETATM 1187 O HOH 56 15.184 6.323 -3.051 1.00 39.31 O HETATM 1188 O HOH 57 15.019 8.038 -1.410 1.00 46.73 O HETATM 1189 O HOH 58 12.357 -5.510 11.407 1.00 30.31 O HETATM 1190 O HOH 59 12.694 -11.899 7.086 1.00 40.50 O HETATM 1191 O HOH 60 8.824 -15.542 11.046 1.00 37.90 O HETATM 1192 O HOH 61 6.409 -15.101 13.613 1.00 23.74 O HETATM 1193 O HOH 62 0.483 -15.851 10.388 1.00 26.40 O HETATM 1194 O HOH 63 6.756 -10.426 19.620 1.00 43.06 O HETATM 1195 O HOH 64 6.745 -8.731 17.444 1.00 47.34 O HETATM 1196 O HOH 65 -9.847 -2.733 9.631 1.00 47.84 O HETATM 1197 O HOH 66 -7.287 2.239 22.651 1.00 41.53 O HETATM 1198 O HOH 67 -7.396 7.081 17.270 1.00 57.78 O HETATM 1199 O HOH 68 -10.385 4.143 3.081 1.00 49.60 O HETATM 1200 O HOH 69 -3.246 -4.478 -0.035 1.00 33.46 O HETATM 1201 C1 TJM A 70 0.072 -4.510 -3.634 1.00 -0.02 C HETATM 1202 C2 TJM A 70 0.499 -3.936 -2.346 1.00 0.00 C HETATM 1203 C3 TJM A 70 -0.307 -3.418 -1.360 1.00 -0.08 C HETATM 1204 C4 TJM A 70 0.420 -2.937 -0.236 1.00 -0.01 C HETATM 1205 C5 TJM A 70 1.786 -3.095 -0.363 1.00 0.02 C HETATM 1206 C6 TJM A 70 2.828 -2.716 0.594 1.00 -0.02 C HETATM 1207 H TJM A 70 3.815 -2.980 0.186 1.00 0.04 H HETATM 1208 H TJM A 70 2.668 -3.252 1.541 1.00 0.04 H HETATM 1209 H TJM A 70 2.784 -1.632 0.774 1.00 0.04 H HETATM 1210 S7 TJM A 70 2.160 -3.819 -1.892 1.00 -0.03 S HETATM 1211 C8 TJM A 70 -0.308 -2.355 0.866 1.00 0.07 C HETATM 1212 C9 TJM A 70 0.083 -1.225 1.635 1.00 -0.03 C HETATM 1213 C10 TJM A 70 -0.963 -1.061 2.522 1.00 0.10 C HETATM 1214 N11 TJM A 70 -1.854 -2.055 2.228 1.00 -0.20 N HETATM 1215 N12 TJM A 70 -1.491 -2.859 1.221 1.00 -0.22 N HETATM 1216 H TJM A 70 -1.997 -3.663 0.822 1.00 0.25 H HETATM 1217 C13 TJM A 70 -1.230 -0.127 3.565 1.00 0.21 C HETATM 1218 O14 TJM A 70 -2.128 -0.333 4.355 1.00 -0.39 O HETATM 1219 N15 TJM A 70 -0.430 0.996 3.612 1.00 -0.30 N HETATM 1220 H TJM A 70 -0.575 1.683 4.324 1.00 0.18 H HETATM 1221 H TJM A 70 0.294 1.123 2.934 1.00 0.18 H HETATM 1222 H TJM A 70 0.991 -0.630 1.546 1.00 0.03 H HETATM 1223 H TJM A 70 -1.393 -3.380 -1.432 1.00 0.02 H HETATM 1224 H TJM A 70 -1.025 -4.480 -3.703 1.00 0.04 H HETATM 1225 H TJM A 70 0.415 -5.553 -3.703 1.00 0.04 H HETATM 1226 H TJM A 70 0.507 -3.926 -4.458 1.00 0.04 H CONECT 1 2 5 6 7 CONECT 5 1 CONECT 6 1 CONECT 7 1 CONECT 83 82 626 CONECT 213 212 1068 CONECT 218 217 1132 CONECT 232 231 371 CONECT 237 236 1132 CONECT 251 250 1132 CONECT 364 363 879 CONECT 371 232 370 CONECT 406 405 1132 CONECT 414 413 1129 CONECT 421 420 815 CONECT 505 504 748 CONECT 626 83 625 CONECT 689 688 795 CONECT 748 505 747 CONECT 795 689 794 CONECT 815 421 814 CONECT 879 364 878 CONECT 1068 213 1067 CONECT 1129 414 1128 CONECT 1132 218 237 251 406 CONECT 1201 1202 1224 1225 1226 CONECT 1202 1201 1203 1210 CONECT 1203 1202 1204 1223 CONECT 1204 1203 1205 1211 CONECT 1205 1204 1206 1210 CONECT 1206 1205 1207 1208 1209 CONECT 1207 1206 CONECT 1208 1206 CONECT 1209 1206 CONECT 1210 1202 1205 CONECT 1211 1204 1212 1215 CONECT 1212 1211 1213 1222 CONECT 1213 1212 1214 1217 CONECT 1214 1213 1215 CONECT 1215 1211 1214 1216 CONECT 1216 1215 CONECT 1217 1213 1218 1219 CONECT 1218 1217 CONECT 1219 1217 1220 1221 CONECT 1220 1219 CONECT 1221 1219 CONECT 1222 1212 CONECT 1223 1203 CONECT 1224 1201 CONECT 1225 1201 CONECT 1226 1201 MASTER 0 0 0 0 0 0 0 0 1225 1 51 10 END
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Structure:
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Related entries of code: 4uy1
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
5g3m
RCSB PDB
PDBbind
123aa, >5G3M_1|Chains... at 100%
5ow8
RCSB PDB
PDBbind
123aa, >5OW8_1|Chains... at 100%
5owc
RCSB PDB
PDBbind
122aa, >5OWC_1|Chains... at 100%
6g5j
RCSB PDB
PDBbind
165aa, >6G5J_1|Chains... *
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
4uy1
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
GROUP 10 SECRETORY PHOSPHOLIPASE A2 sPLA2-X
Ligand Name
TJM
EC.Number
E.C.3.1.1.4
Resolution
2.2(Å)
Affinity (Kd/Ki/IC50)
IC50=20uM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) Bioorg.Med.Chem.Lett. Vol. 24: pp. 5251-5255
Ligand Properties
Formula
C
1
0
H
1
1
N
3
OS
Molecular Weight
221.279
Exact Mass
221.062
No. of atoms
26
No. of bonds
27
Polar Surface Area
100.01
LOGP Value
1.57 (
Computed with XLOGP3
)
2.55 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 2
No. of Nitrogen and Oxygen Atoms: 4
No. of Rings: 2
Canonical SMILES
Cc1sc(c(c1)c1[nH]nc(c1)C(=O)N)C
InChI String
InChI=1S/C10H11N3OS/c1-5-3-7(6(2)15-5)8-4-9(10(11)14)13-12-8/h3-4H,1-2H3,(H2,11,14)(H,12,13)
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
O15496
Entrez Gene ID
NCBI Entrez Gene ID:
8399
ASD
Information of known allosteric effects of PDB entries
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times since Nov 2007.
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