Browse entries in the PDBbind-CN Database
HEADER 4WVS_COMPLEX COMPND 4WVS_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 79 GLY HIS MET ARG ASN PRO ALA MET TYR SER GLU GLU ALA SEQRES 2 A 79 ARG LEU LYS SER PHE GLN ASN TRP PRO ASP TYR ALA HIS SEQRES 3 A 79 LEU THR PRO ARG GLU LEU ALA SER ALA GLY LEU TYR TYR SEQRES 4 A 79 THR GLY ILE GLY ASP GLN VAL GLN CYS PHE ALA CYS GLY SEQRES 5 A 79 GLY LYS LEU LYS ASN TRP GLU PRO GLY ASP ARG ALA TRP SEQRES 6 A 79 SER GLU HIS ARG ARG HIS PHE PRO ASN CYS PHE PHE VAL SEQRES 7 A 79 LEU HET ZN A 1 1 HET MAA A 114 91 ATOM 1 N GLY A -3 -14.261-846.559 24.401 1.00 37.39 N ATOM 2 CA GLY A -3 -13.440-845.375 24.198 1.00 35.64 C ATOM 3 C GLY A -3 -12.018-845.568 24.685 1.00 37.84 C ATOM 4 O GLY A -3 -11.274-844.589 24.816 1.00 38.12 O ATOM 5 HN3 GLY A -3 -14.296-846.785 25.415 1.00 0.00 H ATOM 6 HN2 GLY A -3 -13.848-847.359 23.880 1.00 0.00 H ATOM 7 HN1 GLY A -3 -15.223-846.376 24.052 1.00 0.00 H ATOM 8 N HIS A -2 -11.621-846.839 24.927 1.00 30.25 N ATOM 9 CA HIS A -2 -10.306-847.199 25.477 1.00 27.61 C ATOM 10 C HIS A -2 -9.207-847.366 24.440 1.00 26.06 C ATOM 11 O HIS A -2 -9.488-847.773 23.329 1.00 25.51 O ATOM 12 CB HIS A -2 -10.424-848.471 26.343 1.00 28.66 C ATOM 13 H HIS A -2 -12.287-847.608 24.711 1.00 0.00 H ATOM 14 N MET A -1 -7.938-847.123 24.838 1.00 18.76 N ATOM 15 CA MET A -1 -6.769-847.271 23.987 1.00 15.74 C ATOM 16 C MET A -1 -6.591-848.762 23.775 1.00 20.31 C ATOM 17 O MET A -1 -6.433-849.498 24.743 1.00 19.77 O ATOM 18 CB MET A -1 -5.532-846.681 24.692 1.00 16.25 C ATOM 19 CG MET A -1 -4.314-846.667 23.850 1.00 16.23 C ATOM 20 SD MET A -1 -2.928-845.919 24.754 1.00 17.87 S ATOM 21 CE MET A -1 -3.510-844.203 24.925 1.00 14.84 C ATOM 22 H MET A -1 -7.788-846.809 25.818 1.00 0.00 H ATOM 23 N ARG A 156 -6.712-849.214 22.515 1.00 18.52 N ATOM 24 CA ARG A 156 -6.619-850.636 22.172 1.00 17.01 C ATOM 25 C ARG A 156 -5.264-851.244 22.446 1.00 19.70 C ATOM 26 O ARG A 156 -5.201-852.347 22.966 1.00 19.50 O ATOM 27 CB ARG A 156 -7.052-850.882 20.724 1.00 13.71 C ATOM 28 CG ARG A 156 -8.548-850.702 20.506 1.00 26.17 C ATOM 29 CD ARG A 156 -9.370-851.772 21.193 1.00 30.14 C ATOM 30 NE ARG A 156 -10.805-851.520 21.052 1.00 34.50 N ATOM 31 CZ ARG A 156 -11.535-851.942 20.026 1.00 51.44 C ATOM 32 NH1 ARG A 156 -10.975-852.644 19.049 1.00 36.35 N ATOM 33 NH2 ARG A 156 -12.834-851.683 19.978 1.00 47.55 N ATOM 34 HE ARG A 156 -11.282-850.978 21.801 1.00 0.00 H ATOM 35 HH12 ARG A 156 -11.551-852.972 18.248 1.00 0.00 H ATOM 36 HH11 ARG A 156 -9.960-852.866 19.084 1.00 0.00 H ATOM 37 HH22 ARG A 156 -13.401-852.016 19.172 1.00 0.00 H ATOM 38 HH21 ARG A 156 -13.286-851.147 20.746 1.00 0.00 H ATOM 39 H ARG A 156 -6.878-848.527 21.752 1.00 0.00 H ATOM 40 N ASN A 157 -4.159-850.522 22.145 1.00 17.72 N ATOM 41 CA ASN A 157 -2.837-851.091 22.402 1.00 15.75 C ATOM 42 C ASN A 157 -1.871-850.074 23.064 1.00 18.14 C ATOM 43 O ASN A 157 -1.036-849.456 22.378 1.00 17.32 O ATOM 44 CB ASN A 157 -2.260-851.735 21.129 1.00 16.32 C ATOM 45 CG ASN A 157 -0.982-852.529 21.345 1.00 27.87 C ATOM 46 OD1 ASN A 157 -0.424-852.549 22.443 1.00 17.45 O ATOM 47 ND2 ASN A 157 -0.523-853.253 20.318 1.00 18.92 N ATOM 48 HD22 ASN A 157 -1.010-853.220 19.400 1.00 0.00 H ATOM 49 HD21 ASN A 157 0.321-853.848 20.438 1.00 0.00 H ATOM 50 H ASN A 157 -4.250-849.571 21.735 1.00 0.00 H ATOM 51 N PRO A 158 -1.897-849.992 24.420 1.00 14.84 N ATOM 52 CA PRO A 158 -0.972-849.074 25.122 1.00 14.67 C ATOM 53 C PRO A 158 0.526-849.373 24.948 1.00 18.49 C ATOM 54 O PRO A 158 1.323-848.466 25.122 1.00 17.45 O ATOM 55 CB PRO A 158 -1.407-849.164 26.604 1.00 17.47 C ATOM 56 CG PRO A 158 -2.797-849.777 26.588 1.00 22.86 C ATOM 57 CD PRO A 158 -2.825-850.667 25.364 1.00 17.52 C ATOM 58 N ALA A 159 0.916-850.600 24.549 1.00 17.01 N ATOM 59 CA ALA A 159 2.341-850.969 24.333 1.00 16.67 C ATOM 60 C ALA A 159 2.885-850.221 23.124 1.00 21.37 C ATOM 61 O ALA A 159 4.093-850.036 22.974 1.00 22.20 O ATOM 62 CB ALA A 159 2.464-852.468 24.090 1.00 16.41 C ATOM 63 H ALA A 159 0.187-851.323 24.384 1.00 0.00 H ATOM 64 N MET A 160 1.972-849.748 22.278 1.00 17.87 N ATOM 65 CA MET A 160 2.341-848.995 21.077 1.00 15.85 C ATOM 66 C MET A 160 1.948-847.517 21.189 1.00 18.60 C ATOM 67 O MET A 160 1.918-846.800 20.188 1.00 15.20 O ATOM 68 CB MET A 160 1.755-849.675 19.847 1.00 16.66 C ATOM 69 CG MET A 160 2.459-850.974 19.520 1.00 17.53 C ATOM 70 SD MET A 160 4.058-850.574 18.743 1.00 17.98 S ATOM 71 CE MET A 160 4.522-852.159 18.104 1.00 15.49 C ATOM 72 H MET A 160 0.965-849.919 22.476 1.00 0.00 H ATOM 73 N TYR A 161 1.756-847.048 22.434 1.00 15.99 N ATOM 74 CA TYR A 161 1.450-845.634 22.679 1.00 14.70 C ATOM 75 C TYR A 161 2.657-844.784 22.347 1.00 17.47 C ATOM 76 O TYR A 161 2.495-843.681 21.824 1.00 17.13 O ATOM 77 CB TYR A 161 1.002-845.379 24.121 1.00 14.76 C ATOM 78 CG TYR A 161 1.240-843.952 24.602 1.00 14.20 C ATOM 79 CD1 TYR A 161 0.344-842.930 24.290 1.00 14.72 C ATOM 80 CD2 TYR A 161 2.337-843.639 25.410 1.00 15.65 C ATOM 81 CE1 TYR A 161 0.538-841.621 24.769 1.00 15.14 C ATOM 82 CE2 TYR A 161 2.528-842.349 25.909 1.00 16.23 C ATOM 83 CZ TYR A 161 1.626-841.340 25.582 1.00 18.43 C ATOM 84 OH TYR A 161 1.855-840.058 26.038 1.00 15.00 O ATOM 85 HH TYR A 161 1.875-840.060 27.028 1.00 0.00 H ATOM 86 H TYR A 161 1.826-847.701 23.240 1.00 0.00 H ATOM 87 N SER A 162 3.859-845.285 22.629 1.00 13.18 N ATOM 88 CA SER A 162 5.082-844.520 22.340 1.00 14.55 C ATOM 89 C SER A 162 5.251-844.368 20.807 1.00 17.05 C ATOM 90 O SER A 162 5.136-845.373 20.118 1.00 15.72 O ATOM 91 CB SER A 162 6.292-845.254 22.915 1.00 19.53 C ATOM 92 OG SER A 162 7.494-844.627 22.501 1.00 31.09 O ATOM 93 HG SER A 162 8.267-845.114 22.882 1.00 0.00 H ATOM 94 H SER A 162 3.934-846.229 23.059 1.00 0.00 H ATOM 95 N GLU A 163 5.546-843.149 20.278 1.00 15.38 N ATOM 96 CA GLU A 163 5.797-842.979 18.816 1.00 15.37 C ATOM 97 C GLU A 163 7.103-843.698 18.392 1.00 16.98 C ATOM 98 O GLU A 163 7.209-844.269 17.302 1.00 13.86 O ATOM 99 CB GLU A 163 5.880-841.504 18.431 1.00 17.35 C ATOM 100 CG GLU A 163 5.764-841.276 16.927 1.00 19.85 C ATOM 101 CD GLU A 163 5.732-839.813 16.535 1.00 29.87 C ATOM 102 OE1 GLU A 163 5.400-838.956 17.384 1.00 27.33 O ATOM 103 OE2 GLU A 163 5.973-839.532 15.346 1.00 22.67 O ATOM 104 H GLU A 163 5.598-842.320 20.904 1.00 0.00 H ATOM 105 N GLU A 164 8.065-843.733 19.295 1.00 15.06 N ATOM 106 CA GLU A 164 9.317-844.436 19.057 1.00 16.00 C ATOM 107 C GLU A 164 9.061-845.990 18.933 1.00 17.24 C ATOM 108 O GLU A 164 9.626-846.624 18.060 1.00 14.95 O ATOM 109 CB GLU A 164 10.265-844.127 20.212 1.00 18.07 C ATOM 110 CG GLU A 164 11.628-844.752 20.034 1.00 28.61 C ATOM 111 CD GLU A 164 12.458-844.792 21.299 1.00 43.00 C ATOM 112 OE1 GLU A 164 12.239-843.964 22.211 1.00 27.01 O ATOM 113 OE2 GLU A 164 13.364-845.644 21.357 1.00 36.90 O ATOM 114 H GLU A 164 7.924-843.244 20.202 1.00 0.00 H ATOM 115 N ALA A 165 8.191-846.578 19.759 1.00 15.68 N ATOM 116 CA ALA A 165 7.903-848.018 19.608 1.00 15.94 C ATOM 117 C ALA A 165 7.154-848.293 18.275 1.00 16.58 C ATOM 118 O ALA A 165 7.442-849.275 17.614 1.00 17.04 O ATOM 119 CB ALA A 165 7.103-848.535 20.788 1.00 16.47 C ATOM 120 H ALA A 165 7.720-846.025 20.503 1.00 0.00 H ATOM 121 N ARG A 166 6.260-847.401 17.854 1.00 14.34 N ATOM 122 CA ARG A 166 5.594-847.553 16.555 1.00 15.66 C ATOM 123 C ARG A 166 6.631-847.493 15.420 1.00 17.81 C ATOM 124 O ARG A 166 6.531-848.255 14.476 1.00 16.01 O ATOM 125 CB ARG A 166 4.509-846.481 16.357 1.00 15.18 C ATOM 126 CG ARG A 166 3.347-846.640 17.345 1.00 12.09 C ATOM 127 CD ARG A 166 2.092-845.894 16.895 1.00 12.35 C ATOM 128 NE ARG A 166 2.289-844.440 16.796 1.00 14.65 N ATOM 129 CZ ARG A 166 2.168-843.583 17.808 1.00 17.06 C ATOM 130 NH1 ARG A 166 1.937-844.020 19.031 1.00 11.41 N ATOM 131 NH2 ARG A 166 2.357-842.288 17.612 1.00 7.20 N ATOM 132 HE ARG A 166 2.542-844.052 15.865 1.00 0.00 H ATOM 133 HH12 ARG A 166 1.844-843.344 19.816 1.00 0.00 H ATOM 134 HH11 ARG A 166 1.848-845.041 19.210 1.00 0.00 H ATOM 135 HH22 ARG A 166 2.261-841.623 18.406 1.00 0.00 H ATOM 136 HH21 ARG A 166 2.601-841.936 16.664 1.00 0.00 H ATOM 137 H ARG A 166 6.030-846.584 18.455 1.00 0.00 H ATOM 138 N LEU A 167 7.602-846.575 15.502 1.00 15.48 N ATOM 139 CA LEU A 167 8.668-846.467 14.493 1.00 16.66 C ATOM 140 C LEU A 167 9.511-847.764 14.399 1.00 19.00 C ATOM 141 O LEU A 167 9.786-848.234 13.303 1.00 18.67 O ATOM 142 CB LEU A 167 9.566-845.277 14.826 1.00 17.37 C ATOM 143 CG LEU A 167 9.057-843.912 14.341 1.00 22.16 C ATOM 144 CD1 LEU A 167 9.902-842.749 14.951 1.00 20.84 C ATOM 145 CD2 LEU A 167 9.031-843.857 12.786 1.00 26.72 C ATOM 146 H LEU A 167 7.603-845.916 16.306 1.00 0.00 H ATOM 147 N LYS A 168 9.870-848.344 15.548 1.00 14.24 N ATOM 148 CA LYS A 168 10.650-849.582 15.635 1.00 14.12 C ATOM 149 C LYS A 168 9.932-850.802 15.102 1.00 17.34 C ATOM 150 O LYS A 168 10.580-851.753 14.702 1.00 16.57 O ATOM 151 CB LYS A 168 11.134-849.812 17.081 1.00 16.59 C ATOM 152 CG LYS A 168 12.193-848.782 17.492 1.00 18.75 C ATOM 153 CD LYS A 168 12.807-849.046 18.875 1.00 26.14 C ATOM 154 CE LYS A 168 11.846-848.808 20.031 1.00 38.37 C ATOM 155 NZ LYS A 168 12.561-848.553 21.315 1.00 38.62 N ATOM 156 HZ1 LYS A 168 13.153-849.375 21.550 1.00 0.00 H ATOM 157 HZ2 LYS A 168 13.161-847.710 21.214 1.00 0.00 H ATOM 158 HZ3 LYS A 168 11.866-848.397 22.072 1.00 0.00 H ATOM 159 H LYS A 168 9.578-847.889 16.436 1.00 0.00 H ATOM 160 N SER A 169 8.589-850.761 15.031 1.00 14.56 N ATOM 161 CA SER A 169 7.800-851.872 14.532 1.00 13.71 C ATOM 162 C SER A 169 7.958-852.058 13.025 1.00 17.77 C ATOM 163 O SER A 169 7.618-853.125 12.528 1.00 16.96 O ATOM 164 CB SER A 169 6.324-851.633 14.829 1.00 15.51 C ATOM 165 OG SER A 169 5.809-850.627 13.969 1.00 13.98 O ATOM 166 HG SER A 169 6.310-849.785 14.111 1.00 0.00 H ATOM 167 H SER A 169 8.098-849.900 15.346 1.00 0.00 H ATOM 168 N PHE A 170 8.487-851.025 12.308 1.00 15.05 N ATOM 169 CA PHE A 170 8.603-850.991 10.851 1.00 15.07 C ATOM 170 C PHE A 170 9.790-851.735 10.242 1.00 21.35 C ATOM 171 O PHE A 170 10.202-851.377 9.142 1.00 23.39 O ATOM 172 CB PHE A 170 8.572-849.527 10.350 1.00 15.92 C ATOM 173 CG PHE A 170 7.151-849.004 10.323 1.00 15.72 C ATOM 174 CD1 PHE A 170 6.334-849.217 9.217 1.00 18.37 C ATOM 175 CD2 PHE A 170 6.614-848.343 11.426 1.00 16.08 C ATOM 176 CE1 PHE A 170 4.999-848.795 9.218 1.00 17.62 C ATOM 177 CE2 PHE A 170 5.281-847.927 11.434 1.00 17.51 C ATOM 178 CZ PHE A 170 4.484-848.149 10.331 1.00 15.59 C ATOM 179 H PHE A 170 8.834-850.200 12.838 1.00 0.00 H ATOM 180 N GLN A 171 10.321-852.770 10.917 1.00 19.96 N ATOM 181 CA GLN A 171 11.375-853.625 10.347 1.00 20.94 C ATOM 182 C GLN A 171 10.756-854.316 9.126 1.00 24.12 C ATOM 183 O GLN A 171 9.603-854.763 9.189 1.00 22.39 O ATOM 184 CB GLN A 171 11.805-854.732 11.331 1.00 22.70 C ATOM 185 CG GLN A 171 12.481-854.227 12.596 1.00 33.48 C ATOM 186 CD GLN A 171 13.312-855.304 13.259 1.00 44.35 C ATOM 187 OE1 GLN A 171 13.413-856.450 12.794 1.00 36.72 O ATOM 188 NE2 GLN A 171 13.939-854.952 14.359 1.00 35.49 N ATOM 189 HE22 GLN A 171 13.838-853.985 14.728 1.00 0.00 H ATOM 190 HE21 GLN A 171 14.536-855.640 14.860 1.00 0.00 H ATOM 191 H GLN A 171 9.974-852.974 11.876 1.00 0.00 H ATOM 192 N ASN A 172 11.489-854.325 8.008 1.00 21.03 N ATOM 193 CA ASN A 172 11.107-854.954 6.737 1.00 21.81 C ATOM 194 C ASN A 172 9.828-854.414 6.125 1.00 23.44 C ATOM 195 O ASN A 172 9.128-855.150 5.424 1.00 22.26 O ATOM 196 CB ASN A 172 11.046-856.505 6.847 1.00 25.42 C ATOM 197 CG ASN A 172 12.389-857.146 7.060 1.00 46.03 C ATOM 198 OD1 ASN A 172 12.576-857.963 7.964 1.00 36.65 O ATOM 199 ND2 ASN A 172 13.343-856.809 6.218 1.00 41.48 N ATOM 200 HD22 ASN A 172 13.152-856.116 5.466 1.00 0.00 H ATOM 201 HD21 ASN A 172 14.288-857.236 6.305 1.00 0.00 H ATOM 202 H ASN A 172 12.411-853.844 8.041 1.00 0.00 H ATOM 203 N TRP A 173 9.554-853.113 6.324 1.00 19.60 N ATOM 204 CA TRP A 173 8.415-852.432 5.713 1.00 19.20 C ATOM 205 C TRP A 173 8.687-852.454 4.193 1.00 24.46 C ATOM 206 O TRP A 173 9.829-852.196 3.803 1.00 24.21 O ATOM 207 CB TRP A 173 8.340-850.990 6.223 1.00 17.31 C ATOM 208 CG TRP A 173 7.289-850.142 5.574 1.00 16.77 C ATOM 209 CD1 TRP A 173 7.491-848.999 4.862 1.00 19.75 C ATOM 210 CD2 TRP A 173 5.869-850.308 5.675 1.00 15.49 C ATOM 211 NE1 TRP A 173 6.282-848.465 4.468 1.00 18.17 N ATOM 212 CE2 TRP A 173 5.270-849.247 4.956 1.00 18.61 C ATOM 213 CE3 TRP A 173 5.036-851.240 6.322 1.00 15.57 C ATOM 214 CZ2 TRP A 173 3.877-849.133 4.806 1.00 16.83 C ATOM 215 CZ3 TRP A 173 3.659-851.081 6.228 1.00 16.19 C ATOM 216 CH2 TRP A 173 3.094-850.019 5.499 1.00 16.36 C ATOM 217 HE1 TRP A 173 6.159-847.607 3.893 1.00 0.00 H ATOM 218 H TRP A 173 10.184-852.564 6.943 1.00 0.00 H ATOM 219 N PRO A 174 7.729-852.851 3.328 1.00 21.08 N ATOM 220 CA PRO A 174 8.066-852.971 1.884 1.00 23.08 C ATOM 221 C PRO A 174 8.075-851.653 1.112 1.00 30.49 C ATOM 222 O PRO A 174 7.226-850.790 1.338 1.00 31.05 O ATOM 223 CB PRO A 174 7.015-853.945 1.354 1.00 24.52 C ATOM 224 CG PRO A 174 5.826-853.758 2.270 1.00 27.93 C ATOM 225 CD PRO A 174 6.333-853.243 3.599 1.00 21.81 C ATOM 226 N ASP A 175 8.985-851.553 0.146 1.00 31.24 N ATOM 227 CA ASP A 175 9.202-850.395 -0.731 1.00 32.09 C ATOM 228 C ASP A 175 7.976-849.980 -1.543 1.00 36.75 C ATOM 229 O ASP A 175 7.711-848.780 -1.680 1.00 34.99 O ATOM 230 CB ASP A 175 10.404-850.641 -1.648 1.00 34.48 C ATOM 231 CG ASP A 175 11.753-850.441 -0.971 1.00 50.35 C ATOM 232 OD1 ASP A 175 11.795-849.792 0.117 1.00 49.49 O ATOM 233 OD2 ASP A 175 12.777-850.885 -1.544 1.00 60.45 O ATOM 234 H ASP A 175 9.603-852.376 -0.002 1.00 0.00 H ATOM 235 N TYR A 176 7.204-850.971 -2.038 1.00 31.19 N ATOM 236 CA TYR A 176 6.027-850.710 -2.851 1.00 29.63 C ATOM 237 C TYR A 176 4.948-849.880 -2.142 1.00 30.63 C ATOM 238 O TYR A 176 4.210-849.157 -2.808 1.00 31.53 O ATOM 239 CB TYR A 176 5.450-852.040 -3.399 1.00 30.39 C ATOM 240 CG TYR A 176 5.029-853.055 -2.350 1.00 30.03 C ATOM 241 CD1 TYR A 176 3.870-852.869 -1.594 1.00 30.94 C ATOM 242 CD2 TYR A 176 5.701-854.265 -2.218 1.00 29.87 C ATOM 243 CE1 TYR A 176 3.444-853.826 -0.677 1.00 30.00 C ATOM 244 CE2 TYR A 176 5.259-855.245 -1.334 1.00 29.88 C ATOM 245 CZ TYR A 176 4.132-855.020 -0.564 1.00 32.25 C ATOM 246 OH TYR A 176 3.713-855.963 0.334 1.00 30.45 O ATOM 247 HH TYR A 176 2.899-855.640 0.795 1.00 0.00 H ATOM 248 H TYR A 176 7.461-851.957 -1.830 1.00 0.00 H ATOM 249 N ALA A 177 4.841-849.982 -0.792 1.00 25.09 N ATOM 250 CA ALA A 177 3.796-849.265 -0.030 1.00 23.39 C ATOM 251 C ALA A 177 3.948-847.754 -0.064 1.00 25.25 C ATOM 252 O ALA A 177 3.007-847.033 0.290 1.00 25.76 O ATOM 253 CB ALA A 177 3.727-849.768 1.406 1.00 23.58 C ATOM 254 H ALA A 177 5.516-850.584 -0.278 1.00 0.00 H ATOM 255 N HIS A 178 5.123-847.279 -0.515 1.00 19.82 N ATOM 256 CA HIS A 178 5.458-845.883 -0.777 1.00 19.92 C ATOM 257 C HIS A 178 5.502-844.947 0.484 1.00 21.34 C ATOM 258 O HIS A 178 6.409-844.117 0.590 1.00 19.69 O ATOM 259 CB HIS A 178 4.503-845.330 -1.844 1.00 21.03 C ATOM 260 CG HIS A 178 4.926-844.008 -2.388 1.00 24.31 C ATOM 261 ND1 HIS A 178 4.344-842.827 -1.946 1.00 26.86 N ATOM 262 CD2 HIS A 178 5.921-843.714 -3.248 1.00 24.82 C ATOM 263 CE1 HIS A 178 4.970-841.862 -2.605 1.00 25.94 C ATOM 264 NE2 HIS A 178 5.921-842.351 -3.403 1.00 25.82 N ATOM 265 H HIS A 178 5.870-847.979 -0.696 1.00 0.00 H ATOM 266 N LEU A 179 4.549-845.075 1.410 1.00 18.05 N ATOM 267 CA LEU A 179 4.522-844.227 2.610 1.00 18.02 C ATOM 268 C LEU A 179 5.617-844.641 3.571 1.00 22.55 C ATOM 269 O LEU A 179 6.051-845.803 3.570 1.00 21.68 O ATOM 270 CB LEU A 179 3.149-844.227 3.295 1.00 18.23 C ATOM 271 CG LEU A 179 2.183-843.165 2.768 1.00 23.17 C ATOM 272 CD1 LEU A 179 1.486-843.669 1.500 1.00 24.59 C ATOM 273 CD2 LEU A 179 1.147-842.790 3.836 1.00 22.43 C ATOM 274 H LEU A 179 3.808-845.792 1.279 1.00 0.00 H ATOM 275 N THR A 180 6.152-843.658 4.297 1.00 19.29 N ATOM 276 CA THR A 180 7.265-843.908 5.201 1.00 18.07 C ATOM 277 C THR A 180 6.783-844.330 6.589 1.00 19.34 C ATOM 278 O THR A 180 5.741-843.848 7.061 1.00 15.06 O ATOM 279 CB THR A 180 8.172-842.662 5.364 1.00 18.90 C ATOM 280 OG1 THR A 180 7.420-841.597 5.960 1.00 13.38 O ATOM 281 CG2 THR A 180 8.834-842.206 4.034 1.00 21.02 C ATOM 282 HG1 THR A 180 6.651-841.372 5.379 1.00 0.00 H ATOM 283 H THR A 180 5.767-842.695 4.216 1.00 0.00 H ATOM 284 N PRO A 181 7.609-845.169 7.262 1.00 16.73 N ATOM 285 CA PRO A 181 7.390-845.467 8.678 1.00 14.84 C ATOM 286 C PRO A 181 7.186-844.193 9.539 1.00 16.25 C ATOM 287 O PRO A 181 6.288-844.179 10.381 1.00 15.39 O ATOM 288 CB PRO A 181 8.719-846.154 9.056 1.00 15.46 C ATOM 289 CG PRO A 181 9.105-846.914 7.815 1.00 18.64 C ATOM 290 CD PRO A 181 8.873-845.806 6.799 1.00 17.39 C ATOM 291 N ARG A 182 7.974-843.118 9.306 1.00 12.77 N ATOM 292 CA ARG A 182 7.867-841.851 10.049 1.00 11.43 C ATOM 293 C ARG A 182 6.468-841.272 9.962 1.00 17.34 C ATOM 294 O ARG A 182 5.838-840.974 10.992 1.00 17.45 O ATOM 295 CB ARG A 182 8.931-840.845 9.583 1.00 15.83 C ATOM 296 CG ARG A 182 9.177-839.724 10.629 1.00 28.32 C ATOM 297 CD ARG A 182 9.935-838.535 10.082 1.00 34.62 C ATOM 298 NE ARG A 182 9.854-837.395 10.999 1.00 48.91 N ATOM 299 CZ ARG A 182 10.202-836.144 10.695 1.00 68.39 C ATOM 300 NH1 ARG A 182 10.686-835.854 9.491 1.00 50.13 N ATOM 301 NH2 ARG A 182 10.066-835.174 11.591 1.00 54.13 N ATOM 302 HE ARG A 182 9.498-837.575 11.960 1.00 0.00 H ATOM 303 HH12 ARG A 182 10.955-834.876 9.261 1.00 0.00 H ATOM 304 HH11 ARG A 182 10.795-836.605 8.780 1.00 0.00 H ATOM 305 HH22 ARG A 182 10.339-834.200 11.349 1.00 0.00 H ATOM 306 HH21 ARG A 182 9.686-835.388 12.535 1.00 0.00 H ATOM 307 H ARG A 182 8.696-843.190 8.561 1.00 0.00 H ATOM 308 N GLU A 183 5.949-841.162 8.735 1.00 12.71 N ATOM 309 CA GLU A 183 4.619-840.618 8.528 1.00 11.90 C ATOM 310 C GLU A 183 3.542-841.487 9.160 1.00 16.10 C ATOM 311 O GLU A 183 2.681-840.963 9.858 1.00 18.87 O ATOM 312 CB GLU A 183 4.326-840.432 7.038 1.00 13.10 C ATOM 313 CG GLU A 183 2.955-839.793 6.836 1.00 15.13 C ATOM 314 CD GLU A 183 2.508-839.596 5.406 1.00 21.01 C ATOM 315 OE1 GLU A 183 3.315-839.812 4.475 1.00 19.74 O ATOM 316 OE2 GLU A 183 1.324-839.245 5.220 1.00 15.65 O ATOM 317 H GLU A 183 6.508-841.472 7.914 1.00 0.00 H ATOM 318 N LEU A 184 3.601-842.806 8.944 1.00 10.63 N ATOM 319 CA LEU A 184 2.605-843.729 9.487 1.00 9.71 C ATOM 320 C LEU A 184 2.579-843.753 10.995 1.00 14.14 C ATOM 321 O LEU A 184 1.492-843.673 11.559 1.00 13.07 O ATOM 322 CB LEU A 184 2.776-845.136 8.907 1.00 10.49 C ATOM 323 CG LEU A 184 2.547-845.280 7.394 1.00 15.47 C ATOM 324 CD1 LEU A 184 3.276-846.531 6.860 1.00 14.76 C ATOM 325 CD2 LEU A 184 1.051-845.378 7.086 1.00 16.01 C ATOM 326 H LEU A 184 4.381-843.188 8.371 1.00 0.00 H ATOM 327 N ALA A 185 3.770-843.814 11.665 1.00 13.68 N ATOM 328 CA ALA A 185 3.864-843.836 13.156 1.00 14.06 C ATOM 329 C ALA A 185 3.316-842.536 13.753 1.00 18.56 C ATOM 330 O ALA A 185 2.636-842.547 14.798 1.00 18.31 O ATOM 331 CB ALA A 185 5.327-844.028 13.583 1.00 14.40 C ATOM 332 H ALA A 185 4.650-843.847 11.112 1.00 0.00 H ATOM 333 N SER A 186 3.608-841.400 13.084 1.00 16.07 N ATOM 334 CA SER A 186 3.121-840.099 13.555 1.00 16.32 C ATOM 335 C SER A 186 1.575-840.022 13.545 1.00 19.62 C ATOM 336 O SER A 186 1.005-839.323 14.382 1.00 18.35 O ATOM 337 CB SER A 186 3.738-838.947 12.762 1.00 21.34 C ATOM 338 OG SER A 186 3.195-838.846 11.454 1.00 30.65 O ATOM 339 HG SER A 186 3.367-839.687 10.961 1.00 0.00 H ATOM 340 H SER A 186 4.187-841.448 12.221 1.00 0.00 H ATOM 341 N ALA A 187 0.904-840.768 12.632 1.00 16.34 N ATOM 342 CA ALA A 187 -0.576-840.823 12.561 1.00 14.20 C ATOM 343 C ALA A 187 -1.114-841.922 13.462 1.00 15.42 C ATOM 344 O ALA A 187 -2.297-842.259 13.399 1.00 13.51 O ATOM 345 CB ALA A 187 -1.045-841.038 11.119 1.00 14.62 C ATOM 346 H ALA A 187 1.454-841.328 11.949 1.00 0.00 H ATOM 347 N GLY A 188 -0.271-842.450 14.339 1.00 12.39 N ATOM 348 CA GLY A 188 -0.733-843.442 15.305 1.00 11.34 C ATOM 349 C GLY A 188 -0.654-844.878 14.834 1.00 12.41 C ATOM 350 O GLY A 188 -1.020-845.762 15.586 1.00 11.25 O ATOM 351 H GLY A 188 0.726-842.155 14.339 1.00 0.00 H ATOM 352 N LEU A 189 -0.063-845.135 13.652 1.00 11.47 N ATOM 353 CA LEU A 189 -0.026-846.495 13.095 1.00 11.49 C ATOM 354 C LEU A 189 1.287-847.234 13.306 1.00 16.00 C ATOM 355 O LEU A 189 2.346-846.647 13.181 1.00 16.64 O ATOM 356 CB LEU A 189 -0.411-846.467 11.586 1.00 11.38 C ATOM 357 CG LEU A 189 -1.696-845.652 11.259 1.00 14.66 C ATOM 358 CD1 LEU A 189 -1.791-845.281 9.755 1.00 14.32 C ATOM 359 CD2 LEU A 189 -2.967-846.393 11.697 1.00 15.29 C ATOM 360 H LEU A 189 0.376-844.355 13.122 1.00 0.00 H ATOM 361 N TYR A 190 1.209-848.544 13.576 1.00 14.36 N ATOM 362 CA TYR A 190 2.403-849.378 13.730 1.00 13.55 C ATOM 363 C TYR A 190 2.273-850.553 12.787 1.00 16.54 C ATOM 364 O TYR A 190 1.155-850.924 12.411 1.00 14.56 O ATOM 365 CB TYR A 190 2.621-849.842 15.185 1.00 13.61 C ATOM 366 CG TYR A 190 1.499-850.690 15.762 1.00 14.15 C ATOM 367 CD1 TYR A 190 1.517-852.080 15.651 1.00 15.81 C ATOM 368 CD2 TYR A 190 0.473-850.109 16.508 1.00 14.67 C ATOM 369 CE1 TYR A 190 0.523-852.866 16.246 1.00 17.06 C ATOM 370 CE2 TYR A 190 -0.575-850.874 17.016 1.00 15.13 C ATOM 371 CZ TYR A 190 -0.550-852.252 16.878 1.00 17.15 C ATOM 372 OH TYR A 190 -1.524-852.987 17.508 1.00 17.81 O ATOM 373 HH TYR A 190 -1.382-853.949 17.323 1.00 0.00 H ATOM 374 H TYR A 190 0.272-848.982 13.679 1.00 0.00 H ATOM 375 N TYR A 191 3.405-851.154 12.444 1.00 14.49 N ATOM 376 CA TYR A 191 3.477-852.271 11.503 1.00 14.22 C ATOM 377 C TYR A 191 3.142-853.591 12.210 1.00 18.55 C ATOM 378 O TYR A 191 3.598-853.832 13.345 1.00 16.19 O ATOM 379 CB TYR A 191 4.879-852.312 10.842 1.00 13.31 C ATOM 380 CG TYR A 191 5.049-853.260 9.672 1.00 13.99 C ATOM 381 CD1 TYR A 191 3.990-853.533 8.804 1.00 14.55 C ATOM 382 CD2 TYR A 191 6.291-853.838 9.390 1.00 14.27 C ATOM 383 CE1 TYR A 191 4.147-854.410 7.715 1.00 12.80 C ATOM 384 CE2 TYR A 191 6.465-854.685 8.290 1.00 14.96 C ATOM 385 CZ TYR A 191 5.390-854.972 7.460 1.00 16.55 C ATOM 386 OH TYR A 191 5.567-855.841 6.405 1.00 14.79 O ATOM 387 HH TYR A 191 4.713-855.940 5.914 1.00 0.00 H ATOM 388 H TYR A 191 4.291-850.812 12.868 1.00 0.00 H ATOM 389 N THR A 192 2.303-854.414 11.556 1.00 16.00 N ATOM 390 CA THR A 192 1.923-855.758 12.035 1.00 16.73 C ATOM 391 C THR A 192 2.892-856.822 11.487 1.00 20.91 C ATOM 392 O THR A 192 2.677-858.006 11.752 1.00 23.05 O ATOM 393 CB THR A 192 0.522-856.157 11.545 1.00 20.14 C ATOM 394 OG1 THR A 192 0.582-856.368 10.136 1.00 13.44 O ATOM 395 CG2 THR A 192 -0.570-855.175 11.951 1.00 14.25 C ATOM 396 HG1 THR A 192 -0.314-856.626 9.804 1.00 0.00 H ATOM 397 H THR A 192 1.897-854.083 10.657 1.00 0.00 H ATOM 398 N GLY A 193 3.865-856.413 10.649 1.00 15.34 N ATOM 399 CA GLY A 193 4.873-857.302 10.062 1.00 14.55 C ATOM 400 C GLY A 193 4.401-858.104 8.853 1.00 17.32 C ATOM 401 O GLY A 193 5.122-858.977 8.378 1.00 13.61 O ATOM 402 H GLY A 193 3.903-855.403 10.403 1.00 0.00 H ATOM 403 N ILE A 194 3.169-857.829 8.356 1.00 13.16 N ATOM 404 CA ILE A 194 2.553-858.560 7.243 1.00 12.21 C ATOM 405 C ILE A 194 2.280-857.564 6.107 1.00 14.11 C ATOM 406 O ILE A 194 1.498-856.645 6.307 1.00 12.36 O ATOM 407 CB ILE A 194 1.215-859.178 7.796 1.00 14.73 C ATOM 408 CG1 ILE A 194 1.476-860.199 8.921 1.00 15.89 C ATOM 409 CG2 ILE A 194 0.328-859.770 6.704 1.00 13.02 C ATOM 410 CD1 ILE A 194 0.214-860.679 9.733 1.00 17.74 C ATOM 411 H ILE A 194 2.629-857.053 8.790 1.00 0.00 H ATOM 412 N GLY A 195 2.856-857.784 4.923 1.00 10.93 N ATOM 413 CA GLY A 195 2.588-856.932 3.759 1.00 11.64 C ATOM 414 C GLY A 195 2.757-855.458 4.073 1.00 14.89 C ATOM 415 O GLY A 195 3.787-855.084 4.598 1.00 15.74 O ATOM 416 H GLY A 195 3.514-858.583 4.823 1.00 0.00 H ATOM 417 N ASP A 196 1.756-854.625 3.806 1.00 11.85 N ATOM 418 CA ASP A 196 1.803-853.183 4.156 1.00 10.38 C ATOM 419 C ASP A 196 0.717-852.920 5.224 1.00 16.10 C ATOM 420 O ASP A 196 0.123-851.841 5.301 1.00 16.12 O ATOM 421 CB ASP A 196 1.583-852.292 2.923 1.00 9.35 C ATOM 422 CG ASP A 196 0.230-852.378 2.209 1.00 16.36 C ATOM 423 OD1 ASP A 196 -0.635-853.211 2.626 1.00 12.71 O ATOM 424 OD2 ASP A 196 0.025-851.609 1.257 1.00 18.67 O ATOM 425 H ASP A 196 0.908-854.998 3.334 1.00 0.00 H ATOM 426 N GLN A 197 0.418-853.950 5.998 1.00 11.49 N ATOM 427 CA GLN A 197 -0.689-853.867 6.947 1.00 11.62 C ATOM 428 C GLN A 197 -0.259-853.214 8.249 1.00 17.93 C ATOM 429 O GLN A 197 0.654-853.699 8.923 1.00 17.66 O ATOM 430 CB GLN A 197 -1.262-855.281 7.154 1.00 12.10 C ATOM 431 CG GLN A 197 -1.759-855.904 5.823 1.00 10.55 C ATOM 432 CD GLN A 197 -2.385-857.277 6.008 1.00 22.51 C ATOM 433 OE1 GLN A 197 -2.539-857.794 7.122 1.00 15.34 O ATOM 434 NE2 GLN A 197 -2.681-857.932 4.914 1.00 20.06 N ATOM 435 HE22 GLN A 197 -2.545-857.482 3.986 1.00 0.00 H ATOM 436 HE21 GLN A 197 -3.052-858.902 4.973 1.00 0.00 H ATOM 437 H GLN A 197 0.975-854.826 5.930 1.00 0.00 H ATOM 438 N VAL A 198 -0.929-852.097 8.583 1.00 15.51 N ATOM 439 CA VAL A 198 -0.703-851.313 9.790 1.00 14.96 C ATOM 440 C VAL A 198 -1.943-851.285 10.676 1.00 16.54 C ATOM 441 O VAL A 198 -3.056-851.446 10.181 1.00 14.42 O ATOM 442 CB VAL A 198 -0.212-849.865 9.497 1.00 16.85 C ATOM 443 CG1 VAL A 198 1.100-849.857 8.693 1.00 17.03 C ATOM 444 CG2 VAL A 198 -1.311-849.048 8.795 1.00 14.73 C ATOM 445 H VAL A 198 -1.666-851.767 7.928 1.00 0.00 H ATOM 446 N GLN A 199 -1.751-850.916 11.954 1.00 13.29 N ATOM 447 CA GLN A 199 -2.840-850.803 12.902 1.00 13.13 C ATOM 448 C GLN A 199 -2.621-849.640 13.830 1.00 15.27 C ATOM 449 O GLN A 199 -1.489-849.293 14.137 1.00 14.76 O ATOM 450 CB GLN A 199 -2.992-852.139 13.693 1.00 14.94 C ATOM 451 CG GLN A 199 -4.299-852.262 14.525 1.00 19.03 C ATOM 452 CD GLN A 199 -4.558-853.699 14.924 1.00 40.54 C ATOM 453 OE1 GLN A 199 -3.680-854.574 14.759 1.00 27.17 O ATOM 454 NE2 GLN A 199 -5.781-853.976 15.434 1.00 20.92 N ATOM 455 HE22 GLN A 199 -6.479-853.215 15.553 1.00 0.00 H ATOM 456 HE21 GLN A 199 -6.022-854.950 15.707 1.00 0.00 H ATOM 457 H GLN A 199 -0.784-850.704 12.274 1.00 0.00 H ATOM 458 N CYS A 200 -3.719-849.025 14.279 1.00 14.05 N ATOM 459 CA CYS A 200 -3.686-847.893 15.185 1.00 11.54 C ATOM 460 C CYS A 200 -3.628-848.396 16.623 1.00 13.08 C ATOM 461 O CYS A 200 -4.453-849.229 17.030 1.00 13.08 O ATOM 462 CB CYS A 200 -4.926-847.033 14.959 1.00 11.23 C ATOM 463 SG CYS A 200 -5.054-845.610 16.065 1.00 14.18 S ATOM 464 H CYS A 200 -4.645-849.376 13.962 1.00 0.00 H ATOM 465 N PHE A 201 -2.718-847.839 17.411 1.00 9.70 N ATOM 466 CA PHE A 201 -2.569-848.139 18.850 1.00 8.79 C ATOM 467 C PHE A 201 -3.823-847.674 19.628 1.00 16.05 C ATOM 468 O PHE A 201 -4.146-848.211 20.692 1.00 17.53 O ATOM 469 CB PHE A 201 -1.294-847.430 19.404 1.00 9.54 C ATOM 470 CG PHE A 201 -1.457-845.954 19.771 1.00 10.17 C ATOM 471 CD1 PHE A 201 -1.314-844.964 18.812 1.00 13.57 C ATOM 472 CD2 PHE A 201 -1.809-845.574 21.066 1.00 12.76 C ATOM 473 CE1 PHE A 201 -1.473-843.603 19.144 1.00 14.83 C ATOM 474 CE2 PHE A 201 -1.906-844.224 21.413 1.00 15.94 C ATOM 475 CZ PHE A 201 -1.768-843.246 20.442 1.00 14.32 C ATOM 476 H PHE A 201 -2.067-847.146 16.989 1.00 0.00 H ATOM 477 N ALA A 202 -4.509-846.655 19.096 1.00 13.80 N ATOM 478 CA ALA A 202 -5.650-846.014 19.766 1.00 13.42 C ATOM 479 C ALA A 202 -6.975-846.678 19.470 1.00 17.53 C ATOM 480 O ALA A 202 -7.630-847.167 20.402 1.00 16.06 O ATOM 481 CB ALA A 202 -5.698-844.533 19.415 1.00 13.21 C ATOM 482 H ALA A 202 -4.221-846.299 18.162 1.00 0.00 H ATOM 483 N CYS A 203 -7.359-846.744 18.180 1.00 13.63 N ATOM 484 CA CYS A 203 -8.650-847.324 17.819 1.00 13.82 C ATOM 485 C CYS A 203 -8.591-848.775 17.427 1.00 17.82 C ATOM 486 O CYS A 203 -9.641-849.391 17.242 1.00 18.20 O ATOM 487 CB CYS A 203 -9.343-846.492 16.744 1.00 13.67 C ATOM 488 SG CYS A 203 -8.543-846.531 15.117 1.00 17.40 S ATOM 489 H CYS A 203 -6.731-846.379 17.436 1.00 0.00 H ATOM 490 N GLY A 204 -7.395-849.319 17.239 1.00 13.34 N ATOM 491 CA GLY A 204 -7.307-850.690 16.756 1.00 13.39 C ATOM 492 C GLY A 204 -7.650-850.845 15.282 1.00 16.49 C ATOM 493 O GLY A 204 -7.708-851.967 14.793 1.00 14.89 O ATOM 494 H GLY A 204 -6.532-848.773 17.434 1.00 0.00 H ATOM 495 N GLY A 205 -7.912-849.738 14.581 1.00 14.93 N ATOM 496 CA GLY A 205 -8.248-849.762 13.159 1.00 15.04 C ATOM 497 C GLY A 205 -7.094-850.281 12.316 1.00 17.76 C ATOM 498 O GLY A 205 -5.946-849.889 12.535 1.00 18.36 O ATOM 499 H GLY A 205 -7.875-848.820 15.068 1.00 0.00 H ATOM 500 N LYS A 206 -7.387-851.195 11.375 1.00 12.44 N ATOM 501 CA LYS A 206 -6.408-851.825 10.503 1.00 12.80 C ATOM 502 C LYS A 206 -6.443-851.239 9.089 1.00 15.89 C ATOM 503 O LYS A 206 -7.523-851.130 8.501 1.00 15.24 O ATOM 504 CB LYS A 206 -6.644-853.355 10.440 1.00 15.55 C ATOM 505 CG LYS A 206 -6.388-854.108 11.751 1.00 18.09 C ATOM 506 CD LYS A 206 -6.897-855.530 11.619 1.00 16.31 C ATOM 507 CE LYS A 206 -7.328-856.165 12.922 1.00 27.23 C ATOM 508 NZ LYS A 206 -7.783-857.585 12.721 1.00 23.32 N ATOM 509 HZ1 LYS A 206 -8.590-857.600 12.065 1.00 0.00 H ATOM 510 HZ2 LYS A 206 -7.002-858.145 12.324 1.00 0.00 H ATOM 511 HZ3 LYS A 206 -8.071-857.988 13.635 1.00 0.00 H ATOM 512 H LYS A 206 -8.383-851.471 11.263 1.00 0.00 H ATOM 513 N LEU A 207 -5.270-850.897 8.525 1.00 10.85 N ATOM 514 CA LEU A 207 -5.198-850.340 7.153 1.00 10.29 C ATOM 515 C LEU A 207 -4.187-851.030 6.283 1.00 15.35 C ATOM 516 O LEU A 207 -3.092-851.300 6.740 1.00 15.40 O ATOM 517 CB LEU A 207 -4.930-848.825 7.160 1.00 9.71 C ATOM 518 CG LEU A 207 -6.057-847.954 7.701 1.00 14.33 C ATOM 519 CD1 LEU A 207 -5.515-846.598 8.166 1.00 16.32 C ATOM 520 CD2 LEU A 207 -7.190-847.791 6.658 1.00 17.75 C ATOM 521 H LEU A 207 -4.391-851.027 9.066 1.00 0.00 H ATOM 522 N LYS A 208 -4.552-851.323 5.019 1.00 14.95 N ATOM 523 CA LYS A 208 -3.658-852.000 4.065 1.00 13.32 C ATOM 524 C LYS A 208 -3.788-851.418 2.666 1.00 16.57 C ATOM 525 O LYS A 208 -4.562-850.485 2.486 1.00 16.72 O ATOM 526 CB LYS A 208 -3.950-853.506 4.027 1.00 14.61 C ATOM 527 CG LYS A 208 -5.325-853.902 3.502 1.00 16.80 C ATOM 528 CD LYS A 208 -5.467-855.451 3.586 1.00 24.10 C ATOM 529 CE LYS A 208 -6.875-855.926 3.256 1.00 25.38 C ATOM 530 NZ LYS A 208 -7.187-855.801 1.811 1.00 43.91 N ATOM 531 HZ1 LYS A 208 -7.107-854.804 1.525 1.00 0.00 H ATOM 532 HZ2 LYS A 208 -6.516-856.375 1.262 1.00 0.00 H ATOM 533 HZ3 LYS A 208 -8.156-856.137 1.636 1.00 0.00 H ATOM 534 H LYS A 208 -5.507-851.059 4.704 1.00 0.00 H ATOM 535 N ASN A 209 -3.070-852.002 1.672 1.00 13.41 N ATOM 536 CA ASN A 209 -3.133-851.594 0.245 1.00 15.16 C ATOM 537 C ASN A 209 -2.902-850.100 0.079 1.00 19.84 C ATOM 538 O ASN A 209 -3.697-849.396 -0.552 1.00 18.21 O ATOM 539 CB ASN A 209 -4.476-852.038 -0.384 1.00 11.22 C ATOM 540 CG ASN A 209 -4.715-853.520 -0.230 1.00 26.22 C ATOM 541 OD1 ASN A 209 -5.826-853.967 -0.002 1.00 31.36 O ATOM 542 ND2 ASN A 209 -3.660-854.288 -0.209 1.00 23.10 N ATOM 543 HD22 ASN A 209 -2.721-853.887 -0.406 1.00 0.00 H ATOM 544 HD21 ASN A 209 -3.758-855.301 0.005 1.00 0.00 H ATOM 545 H ASN A 209 -2.435-852.785 1.926 1.00 0.00 H ATOM 546 N TRP A 210 -1.833-849.611 0.725 1.00 17.67 N ATOM 547 CA TRP A 210 -1.457-848.209 0.676 1.00 17.41 C ATOM 548 C TRP A 210 -1.066-847.862 -0.771 1.00 22.31 C ATOM 549 O TRP A 210 -0.493-848.684 -1.477 1.00 21.67 O ATOM 550 CB TRP A 210 -0.299-847.937 1.644 1.00 15.06 C ATOM 551 CG TRP A 210 -0.708-848.016 3.093 1.00 13.79 C ATOM 552 CD1 TRP A 210 -0.716-849.129 3.881 1.00 15.88 C ATOM 553 CD2 TRP A 210 -1.279-846.959 3.882 1.00 13.48 C ATOM 554 NE1 TRP A 210 -1.217-848.827 5.129 1.00 14.88 N ATOM 555 CE2 TRP A 210 -1.609-847.509 5.145 1.00 15.59 C ATOM 556 CE3 TRP A 210 -1.617-845.612 3.617 1.00 13.89 C ATOM 557 CZ2 TRP A 210 -2.167-846.745 6.164 1.00 13.42 C ATOM 558 CZ3 TRP A 210 -2.132-844.851 4.636 1.00 14.04 C ATOM 559 CH2 TRP A 210 -2.387-845.409 5.904 1.00 14.15 C ATOM 560 HE1 TRP A 210 -1.287-849.488 5.929 1.00 0.00 H ATOM 561 H TRP A 210 -1.248-850.264 1.285 1.00 0.00 H ATOM 562 N GLU A 211 -1.399-846.653 -1.206 1.00 17.20 N ATOM 563 CA GLU A 211 -1.130-846.231 -2.560 1.00 17.23 C ATOM 564 C GLU A 211 -0.362-844.941 -2.562 1.00 20.07 C ATOM 565 O GLU A 211 -0.577-844.123 -1.656 1.00 18.88 O ATOM 566 CB GLU A 211 -2.460-846.032 -3.312 1.00 19.72 C ATOM 567 CG GLU A 211 -3.021-847.354 -3.820 1.00 32.43 C ATOM 568 CD GLU A 211 -4.356-847.341 -4.541 1.00 51.12 C ATOM 569 OE1 GLU A 211 -4.829-846.245 -4.913 1.00 30.07 O ATOM 570 OE2 GLU A 211 -4.915-848.439 -4.767 1.00 52.38 O ATOM 571 H GLU A 211 -1.866-845.992 -0.554 1.00 0.00 H ATOM 572 N PRO A 212 0.548-844.723 -3.543 1.00 17.38 N ATOM 573 CA PRO A 212 1.211-843.416 -3.626 1.00 17.10 C ATOM 574 C PRO A 212 0.096-842.365 -3.679 1.00 21.22 C ATOM 575 O PRO A 212 -0.951-842.587 -4.319 1.00 18.82 O ATOM 576 CB PRO A 212 1.928-843.472 -4.989 1.00 19.55 C ATOM 577 CG PRO A 212 2.174-844.934 -5.219 1.00 22.98 C ATOM 578 CD PRO A 212 0.966-845.615 -4.656 1.00 18.65 C ATOM 579 N GLY A 213 0.303-841.257 -2.991 1.00 18.68 N ATOM 580 CA GLY A 213 -0.721-840.230 -2.938 1.00 20.12 C ATOM 581 C GLY A 213 -1.555-840.288 -1.671 1.00 21.38 C ATOM 582 O GLY A 213 -2.114-839.264 -1.274 1.00 20.65 O ATOM 583 H GLY A 213 1.202-841.120 -2.486 1.00 0.00 H ATOM 584 N ASP A 214 -1.667-841.480 -1.015 1.00 17.25 N ATOM 585 CA ASP A 214 -2.361-841.547 0.283 1.00 14.73 C ATOM 586 C ASP A 214 -1.609-840.745 1.347 1.00 18.28 C ATOM 587 O ASP A 214 -0.355-840.668 1.357 1.00 14.83 O ATOM 588 CB ASP A 214 -2.471-842.994 0.814 1.00 16.60 C ATOM 589 CG ASP A 214 -3.468-843.950 0.161 1.00 19.18 C ATOM 590 OD1 ASP A 214 -4.362-843.478 -0.566 1.00 16.37 O ATOM 591 OD2 ASP A 214 -3.384-845.165 0.431 1.00 17.08 O ATOM 592 H ASP A 214 -1.262-842.342 -1.432 1.00 0.00 H ATOM 593 N ARG A 215 -2.376-840.179 2.283 1.00 15.28 N ATOM 594 CA ARG A 215 -1.803-839.527 3.457 1.00 14.54 C ATOM 595 C ARG A 215 -2.208-840.395 4.645 1.00 14.37 C ATOM 596 O ARG A 215 -3.382-840.744 4.729 1.00 13.20 O ATOM 597 CB ARG A 215 -2.342-838.067 3.592 1.00 14.33 C ATOM 598 CG ARG A 215 -1.541-837.122 2.689 1.00 23.53 C ATOM 599 CD ARG A 215 -0.186-836.871 3.321 1.00 30.46 C ATOM 600 NE ARG A 215 0.891-836.723 2.355 1.00 51.94 N ATOM 601 CZ ARG A 215 1.713-837.692 1.964 1.00 68.52 C ATOM 602 NH1 ARG A 215 1.580-838.921 2.440 1.00 42.19 N ATOM 603 NH2 ARG A 215 2.682-837.435 1.106 1.00 70.23 N ATOM 604 HE ARG A 215 1.030-835.782 1.935 1.00 0.00 H ATOM 605 HH12 ARG A 215 2.228-839.672 2.128 1.00 0.00 H ATOM 606 HH11 ARG A 215 0.828-839.135 3.126 1.00 0.00 H ATOM 607 HH22 ARG A 215 3.323-838.196 0.802 1.00 0.00 H ATOM 608 HH21 ARG A 215 2.805-836.472 0.733 1.00 0.00 H ATOM 609 H ARG A 215 -3.410-840.204 2.172 1.00 0.00 H ATOM 610 N ALA A 216 -1.258-840.798 5.514 1.00 11.33 N ATOM 611 CA ALA A 216 -1.548-841.649 6.681 1.00 12.90 C ATOM 612 C ALA A 216 -2.641-841.025 7.533 1.00 17.22 C ATOM 613 O ALA A 216 -3.614-841.686 7.818 1.00 14.04 O ATOM 614 CB ALA A 216 -0.298-841.831 7.540 1.00 14.90 C ATOM 615 H ALA A 216 -0.277-840.494 5.353 1.00 0.00 H ATOM 616 N TRP A 217 -2.542-839.711 7.837 1.00 18.25 N ATOM 617 CA TRP A 217 -3.552-839.035 8.653 1.00 17.21 C ATOM 618 C TRP A 217 -4.943-839.077 8.021 1.00 19.26 C ATOM 619 O TRP A 217 -5.916-839.384 8.707 1.00 14.63 O ATOM 620 CB TRP A 217 -3.147-837.587 8.910 1.00 16.72 C ATOM 621 CG TRP A 217 -4.033-836.922 9.920 1.00 17.86 C ATOM 622 CD1 TRP A 217 -5.235-836.300 9.688 1.00 20.69 C ATOM 623 CD2 TRP A 217 -3.795-836.830 11.323 1.00 17.15 C ATOM 624 NE1 TRP A 217 -5.744-835.809 10.868 1.00 19.51 N ATOM 625 CE2 TRP A 217 -4.865-836.091 11.883 1.00 20.81 C ATOM 626 CE3 TRP A 217 -2.743-837.244 12.161 1.00 18.29 C ATOM 627 CZ2 TRP A 217 -4.933-835.792 13.248 1.00 20.24 C ATOM 628 CZ3 TRP A 217 -2.786-836.889 13.501 1.00 20.07 C ATOM 629 CH2 TRP A 217 -3.885-836.195 14.036 1.00 20.51 C ATOM 630 HE1 TRP A 217 -6.648-835.306 10.974 1.00 0.00 H ATOM 631 H TRP A 217 -1.729-839.168 7.483 1.00 0.00 H ATOM 632 N SER A 218 -5.028-838.693 6.725 1.00 16.81 N ATOM 633 CA SER A 218 -6.269-838.605 5.989 1.00 17.83 C ATOM 634 C SER A 218 -6.958-839.969 5.847 1.00 20.31 C ATOM 635 O SER A 218 -8.154-840.057 6.148 1.00 20.01 O ATOM 636 CB SER A 218 -6.049-837.901 4.650 1.00 24.05 C ATOM 637 OG SER A 218 -7.112-838.151 3.746 1.00 45.52 O ATOM 638 HG SER A 218 -6.936-837.681 2.893 1.00 0.00 H ATOM 639 H SER A 218 -4.147-838.447 6.230 1.00 0.00 H ATOM 640 N GLU A 219 -6.216-841.034 5.461 1.00 15.52 N ATOM 641 CA GLU A 219 -6.803-842.380 5.359 1.00 15.71 C ATOM 642 C GLU A 219 -7.309-842.876 6.722 1.00 18.08 C ATOM 643 O GLU A 219 -8.373-843.500 6.812 1.00 18.56 O ATOM 644 CB GLU A 219 -5.803-843.404 4.779 1.00 16.01 C ATOM 645 CG GLU A 219 -5.424-843.122 3.334 1.00 23.32 C ATOM 646 CD GLU A 219 -6.619-843.150 2.398 1.00 22.12 C ATOM 647 OE1 GLU A 219 -7.202-844.243 2.240 1.00 16.88 O ATOM 648 OE2 GLU A 219 -7.056-842.069 1.939 1.00 20.86 O ATOM 649 H GLU A 219 -5.211-840.898 5.232 1.00 0.00 H ATOM 650 N HIS A 220 -6.521-842.642 7.756 1.00 11.33 N ATOM 651 CA HIS A 220 -6.828-843.084 9.115 1.00 11.11 C ATOM 652 C HIS A 220 -8.156-842.444 9.591 1.00 16.39 C ATOM 653 O HIS A 220 -9.090-843.167 9.910 1.00 15.28 O ATOM 654 CB HIS A 220 -5.639-842.698 10.046 1.00 10.64 C ATOM 655 CG HIS A 220 -5.727-843.221 11.448 1.00 13.37 C ATOM 656 ND1 HIS A 220 -4.657-843.094 12.311 1.00 15.43 N ATOM 657 CD2 HIS A 220 -6.739-843.854 12.092 1.00 14.07 C ATOM 658 CE1 HIS A 220 -5.032-843.675 13.440 1.00 15.11 C ATOM 659 NE2 HIS A 220 -6.289-844.121 13.364 1.00 15.28 N ATOM 660 H HIS A 220 -5.638-842.117 7.595 1.00 0.00 H ATOM 661 N ARG A 221 -8.250-841.110 9.527 1.00 16.73 N ATOM 662 CA ARG A 221 -9.431-840.320 9.921 1.00 17.67 C ATOM 663 C ARG A 221 -10.689-840.626 9.080 1.00 19.77 C ATOM 664 O ARG A 221 -11.765-840.810 9.644 1.00 19.20 O ATOM 665 CB ARG A 221 -9.086-838.818 9.897 1.00 22.26 C ATOM 666 CG ARG A 221 -10.272-837.868 10.020 1.00 31.51 C ATOM 667 CD ARG A 221 -10.781-837.775 11.451 1.00 33.93 C ATOM 668 NE ARG A 221 -11.937-836.892 11.510 1.00 32.58 N ATOM 669 CZ ARG A 221 -13.003-837.089 12.272 1.00 40.73 C ATOM 670 NH1 ARG A 221 -13.049-838.123 13.109 1.00 19.06 N ATOM 671 NH2 ARG A 221 -14.027-836.246 12.218 1.00 25.71 N ATOM 672 HE ARG A 221 -11.925-836.043 10.909 1.00 0.00 H ATOM 673 HH12 ARG A 221 -13.888-838.273 13.705 1.00 0.00 H ATOM 674 HH11 ARG A 221 -12.246-838.781 13.167 1.00 0.00 H ATOM 675 HH22 ARG A 221 -14.862-836.403 12.817 1.00 0.00 H ATOM 676 HH21 ARG A 221 -13.994-835.428 11.576 1.00 0.00 H ATOM 677 H ARG A 221 -7.423-840.589 9.171 1.00 0.00 H ATOM 678 N ARG A 222 -10.555-840.703 7.762 1.00 16.10 N ATOM 679 CA ARG A 222 -11.708-840.971 6.908 1.00 18.21 C ATOM 680 C ARG A 222 -12.291-842.395 7.140 1.00 20.38 C ATOM 681 O ARG A 222 -13.510-842.550 7.136 1.00 20.93 O ATOM 682 CB ARG A 222 -11.407-840.650 5.422 1.00 22.22 C ATOM 683 CG ARG A 222 -10.755-841.750 4.582 1.00 34.78 C ATOM 684 CD ARG A 222 -10.829-841.416 3.090 1.00 45.52 C ATOM 685 NE ARG A 222 -9.968-842.294 2.283 1.00 51.25 N ATOM 686 CZ ARG A 222 -10.407-843.249 1.463 1.00 56.85 C ATOM 687 NH1 ARG A 222 -11.713-843.458 1.312 1.00 36.95 N ATOM 688 NH2 ARG A 222 -9.545-844.008 0.795 1.00 34.76 N ATOM 689 HE ARG A 222 -8.939-842.160 2.358 1.00 0.00 H ATOM 690 HH12 ARG A 222 -12.049-844.205 0.671 1.00 0.00 H ATOM 691 HH11 ARG A 222 -12.397-842.875 1.835 1.00 0.00 H ATOM 692 HH22 ARG A 222 -9.893-844.752 0.157 1.00 0.00 H ATOM 693 HH21 ARG A 222 -8.522-843.858 0.911 1.00 0.00 H ATOM 694 H ARG A 222 -9.617-840.571 7.332 1.00 0.00 H ATOM 695 N HIS A 223 -11.444-843.400 7.421 1.00 15.01 N ATOM 696 CA HIS A 223 -11.913-844.770 7.668 1.00 16.32 C ATOM 697 C HIS A 223 -12.305-845.038 9.108 1.00 17.59 C ATOM 698 O HIS A 223 -13.176-845.865 9.366 1.00 17.98 O ATOM 699 CB HIS A 223 -10.882-845.802 7.182 1.00 17.20 C ATOM 700 CG HIS A 223 -10.677-845.741 5.689 1.00 21.26 C ATOM 701 ND1 HIS A 223 -11.756-845.802 4.800 1.00 23.52 N ATOM 702 CD2 HIS A 223 -9.531-845.609 4.974 1.00 21.97 C ATOM 703 CE1 HIS A 223 -11.230-845.743 3.584 1.00 22.75 C ATOM 704 NE2 HIS A 223 -9.892-845.646 3.633 1.00 22.88 N ATOM 705 H HIS A 223 -10.424-843.201 7.465 1.00 0.00 H ATOM 706 N PHE A 224 -11.680-844.325 10.058 1.00 13.87 N ATOM 707 CA PHE A 224 -11.985-844.543 11.473 1.00 13.60 C ATOM 708 C PHE A 224 -12.384-843.227 12.136 1.00 17.57 C ATOM 709 O PHE A 224 -11.604-842.673 12.905 1.00 16.29 O ATOM 710 CB PHE A 224 -10.824-845.298 12.197 1.00 14.62 C ATOM 711 CG PHE A 224 -10.471-846.593 11.495 1.00 16.27 C ATOM 712 CD1 PHE A 224 -11.336-847.681 11.528 1.00 19.92 C ATOM 713 CD2 PHE A 224 -9.316-846.695 10.723 1.00 17.58 C ATOM 714 CE1 PHE A 224 -11.029-848.868 10.840 1.00 20.01 C ATOM 715 CE2 PHE A 224 -9.011-847.875 10.042 1.00 19.60 C ATOM 716 CZ PHE A 224 -9.885-848.941 10.077 1.00 18.65 C ATOM 717 H PHE A 224 -10.973-843.612 9.787 1.00 0.00 H ATOM 718 N PRO A 225 -13.610-842.710 11.854 1.00 16.44 N ATOM 719 CA PRO A 225 -14.037-841.427 12.463 1.00 16.14 C ATOM 720 C PRO A 225 -14.259-841.497 13.973 1.00 20.24 C ATOM 721 O PRO A 225 -14.458-840.459 14.587 1.00 20.52 O ATOM 722 CB PRO A 225 -15.357-841.126 11.738 1.00 17.58 C ATOM 723 CG PRO A 225 -15.889-842.442 11.362 1.00 21.51 C ATOM 724 CD PRO A 225 -14.667-843.232 10.953 1.00 17.76 C ATOM 725 N ASN A 226 -14.282-842.710 14.558 1.00 17.46 N ATOM 726 CA ASN A 226 -14.434-842.888 16.024 1.00 17.67 C ATOM 727 C ASN A 226 -13.086-842.737 16.719 1.00 19.45 C ATOM 728 O ASN A 226 -13.059-842.570 17.932 1.00 19.55 O ATOM 729 CB ASN A 226 -15.003-844.291 16.369 1.00 14.48 C ATOM 730 CG ASN A 226 -14.193-845.410 15.763 1.00 24.74 C ATOM 731 OD1 ASN A 226 -14.065-845.515 14.546 1.00 18.98 O ATOM 732 ND2 ASN A 226 -13.497-846.178 16.586 1.00 15.17 N ATOM 733 HD22 ASN A 226 -13.615-846.079 17.615 1.00 0.00 H ATOM 734 HD21 ASN A 226 -12.832-846.881 16.204 1.00 0.00 H ATOM 735 H ASN A 226 -14.190-843.555 13.959 1.00 0.00 H ATOM 736 N CYS A 227 -11.966-842.818 15.969 1.00 15.21 N ATOM 737 CA CYS A 227 -10.641-842.763 16.583 1.00 13.12 C ATOM 738 C CYS A 227 -10.336-841.434 17.278 1.00 15.44 C ATOM 739 O CYS A 227 -10.294-840.405 16.600 1.00 14.32 O ATOM 740 CB CYS A 227 -9.542-843.116 15.585 1.00 12.69 C ATOM 741 SG CYS A 227 -7.870-843.000 16.301 1.00 14.58 S ATOM 742 H CYS A 227 -12.048-842.921 14.937 1.00 0.00 H ATOM 743 N PHE A 228 -10.033-841.476 18.610 1.00 15.10 N ATOM 744 CA PHE A 228 -9.717-840.270 19.400 1.00 14.77 C ATOM 745 C PHE A 228 -8.395-839.617 18.985 1.00 17.66 C ATOM 746 O PHE A 228 -8.243-838.401 19.150 1.00 14.48 O ATOM 747 CB PHE A 228 -9.758-840.525 20.923 1.00 15.69 C ATOM 748 CG PHE A 228 -8.826-841.593 21.466 1.00 16.16 C ATOM 749 CD1 PHE A 228 -7.455-841.349 21.597 1.00 14.97 C ATOM 750 CD2 PHE A 228 -9.325-842.834 21.885 1.00 16.46 C ATOM 751 CE1 PHE A 228 -6.597-842.324 22.117 1.00 15.41 C ATOM 752 CE2 PHE A 228 -8.467-843.811 22.399 1.00 18.60 C ATOM 753 CZ PHE A 228 -7.109-843.542 22.548 1.00 15.97 C ATOM 754 H PHE A 228 -10.025-842.399 19.089 1.00 0.00 H ATOM 755 N PHE A 229 -7.455-840.421 18.417 1.00 15.03 N ATOM 756 CA PHE A 229 -6.116-839.916 18.043 1.00 15.36 C ATOM 757 C PHE A 229 -6.119-838.948 16.858 1.00 18.85 C ATOM 758 O PHE A 229 -5.527-837.869 16.934 1.00 17.55 O ATOM 759 CB PHE A 229 -5.123-841.079 17.799 1.00 16.91 C ATOM 760 CG PHE A 229 -3.675-840.630 17.793 1.00 18.08 C ATOM 761 CD1 PHE A 229 -3.045-840.230 18.979 1.00 20.21 C ATOM 762 CD2 PHE A 229 -2.926-840.665 16.623 1.00 18.22 C ATOM 763 CE1 PHE A 229 -1.706-839.852 18.979 1.00 22.27 C ATOM 764 CE2 PHE A 229 -1.602-840.214 16.611 1.00 21.52 C ATOM 765 CZ PHE A 229 -1.002-839.808 17.785 1.00 21.23 C ATOM 766 H PHE A 229 -7.685-841.420 18.241 1.00 0.00 H ATOM 767 N VAL A 230 -6.836-839.291 15.798 1.00 16.62 N ATOM 768 CA VAL A 230 -6.866-838.446 14.605 1.00 15.69 C ATOM 769 C VAL A 230 -8.109-837.511 14.533 1.00 19.56 C ATOM 770 O VAL A 230 -8.265-836.769 13.563 1.00 18.96 O ATOM 771 CB VAL A 230 -6.695-839.303 13.312 1.00 17.02 C ATOM 772 CG1 VAL A 230 -5.304-839.896 13.253 1.00 15.64 C ATOM 773 CG2 VAL A 230 -7.763-840.412 13.207 1.00 16.00 C ATOM 774 H VAL A 230 -7.385-840.174 15.815 1.00 0.00 H ATOM 775 N LEU A 231 -8.961-837.548 15.557 1.00 15.57 N ATOM 776 CA LEU A 231 -10.219-836.816 15.631 1.00 21.37 C ATOM 777 C LEU A 231 -10.036-835.298 15.516 1.00 19.48 C ATOM 778 O LEU A 231 -10.817-834.652 14.788 1.00 19.71 O ATOM 779 CB LEU A 231 -10.918-837.202 16.961 1.00 22.35 C ATOM 780 CG LEU A 231 -12.303-836.654 17.216 1.00 28.88 C ATOM 781 CD1 LEU A 231 -13.353-837.416 16.422 1.00 29.41 C ATOM 782 CD2 LEU A 231 -12.629-836.787 18.670 1.00 33.20 C ATOM 783 OXT LEU A 231 -9.083-834.775 16.114 1.00 24.83 O ATOM 784 H LEU A 231 -8.708-838.147 16.368 1.00 0.00 H TER 785 LEU A 231 HETATM 786 ZN ZN A 1 -7.008-844.798 15.185 1.00 16.36 ZN HETATM 787 O HOH 2 -1.693-855.345 16.438 1.00 24.27 O HETATM 788 O HOH 3 -7.019-835.664 17.429 1.00 25.04 O HETATM 789 O HOH 4 4.904-858.267 0.580 1.00 24.81 O HETATM 790 O HOH 5 5.632-840.974 3.915 1.00 14.04 O HETATM 791 O HOH 6 -3.915-857.118 14.001 1.00 25.98 O HETATM 792 O HOH 7 -1.568-860.738 0.587 1.00 32.10 O HETATM 793 O HOH 8 -1.029-856.012 2.571 1.00 21.37 O HETATM 794 O HOH 9 8.594-856.787 10.652 1.00 19.92 O HETATM 795 O HOH 10 -6.246-856.835 -1.897 1.00 39.22 O HETATM 796 O HOH 11 6.906-855.754 12.515 1.00 22.94 O HETATM 797 O HOH 12 -0.203-838.117 7.180 1.00 17.85 O HETATM 798 O HOH 13 -1.867-857.675 9.764 1.00 18.66 O HETATM 799 O HOH 14 -8.676-834.760 11.750 1.00 33.30 O HETATM 800 O HOH 15 -0.876-853.801 24.839 1.00 40.16 O HETATM 801 O HOH 16 -11.152-839.951 14.030 1.00 18.80 O HETATM 802 O HOH 17 -3.037-836.974 17.720 1.00 23.41 O HETATM 803 O HOH 18 -5.321-839.928 1.745 1.00 20.09 O HETATM 804 O HOH 19 4.673-859.833 4.380 1.00 33.70 O HETATM 805 O HOH 20 3.887-839.479 27.865 1.00 26.69 O HETATM 806 O HOH 21 2.297-839.328 16.859 1.00 35.80 O HETATM 807 O HOH 22 -6.738-856.282 16.707 1.00 31.50 O HETATM 808 O HOH 23 -4.033-851.781 18.119 1.00 17.66 O HETATM 809 O HOH 24 0.828-855.985 0.620 1.00 33.59 O HETATM 810 O HOH 25 -9.913-856.899 1.710 1.00 40.70 O HETATM 811 O HOH 26 -0.722-853.979 -0.457 1.00 36.47 O HETATM 812 O HOH 27 -16.026-840.949 7.435 1.00 35.02 O HETATM 813 O HOH 28 10.691-843.307 8.032 1.00 14.54 O HETATM 814 O HOH 29 10.563-847.500 23.405 1.00 49.75 O HETATM 815 O HOH 30 8.294-838.440 6.452 1.00 43.30 O HETATM 816 O HOH 31 -3.707-855.354 21.593 1.00 40.35 O HETATM 817 O HOH 32 -0.056-853.305 27.302 1.00 44.81 O HETATM 818 O HOH 33 0.531-852.460 -2.847 1.00 42.11 O HETATM 819 O HOH 34 -10.137-852.447 11.252 1.00 19.46 O HETATM 820 N MAA A 35 -5.738-846.363 0.660 1.00 0.24 N HETATM 821 CM MAA A 35 -6.208-846.687 -0.691 1.00 -0.04 C HETATM 822 H3 MAA A 35 -6.239-845.770 -1.298 1.00 0.08 H HETATM 823 H4 MAA A 35 -7.216-847.123 -0.634 1.00 0.08 H HETATM 824 H5 MAA A 35 -5.521-847.411 -1.154 1.00 0.08 H HETATM 825 CA MAA A 35 -5.629-847.466 1.624 1.00 0.06 C HETATM 826 CB MAA A 35 -4.931-846.979 2.889 1.00 -0.00 C HETATM 827 H7 MAA A 35 -4.852-847.809 3.607 1.00 0.03 H HETATM 828 H8 MAA A 35 -5.513-846.160 3.337 1.00 0.03 H HETATM 829 H9 MAA A 35 -3.924-846.616 2.636 1.00 0.03 H HETATM 830 C MAA A 35 -7.011-847.999 1.972 1.00 0.23 C HETATM 831 O MAA A 35 -8.004-847.286 1.850 1.00 -0.39 O HETATM 832 N MAA A 35 -7.068-849.270 2.376 1.00 -0.26 N HETATM 833 CA MAA A 35 -8.330-849.967 2.528 1.00 0.14 C HETATM 834 CB MAA A 35 -8.439-851.161 1.559 1.00 0.05 C HETATM 835 CG MAA A 35 -8.417-850.629 0.193 1.00 -0.10 C HETATM 836 CD MAA A 35 -8.438-850.176 -0.895 1.00 -0.12 C HETATM 837 H10 MAA A 35 -8.457-849.770 -1.870 1.00 0.12 H HETATM 838 H11 MAA A 35 -7.590-851.844 1.709 1.00 0.04 H HETATM 839 H12 MAA A 35 -9.380-851.702 1.735 1.00 0.04 H HETATM 840 C MAA A 35 -8.353-850.455 3.974 1.00 0.21 C HETATM 841 O MAA A 35 -7.403-851.069 4.411 1.00 -0.39 O HETATM 842 N MAA A 35 -9.427-850.177 4.730 1.00 -0.25 N HETATM 843 CA MAA A 35 -9.571-850.775 6.055 1.00 0.13 C HETATM 844 C MAA A 35 -9.887-852.260 5.947 1.00 0.20 C HETATM 845 O MAA A 35 -10.428-852.721 4.944 1.00 -0.39 O HETATM 846 N MAA A 35 -9.565-853.003 7.006 1.00 -0.26 N HETATM 847 CA MAA A 35 -9.907-854.416 7.056 1.00 0.14 C HETATM 848 C MAA A 35 -9.936-854.913 8.496 1.00 0.21 C HETATM 849 O MAA A 35 -9.511-854.218 9.411 1.00 -0.39 O HETATM 850 N MAA A 35 -10.465-856.123 8.674 1.00 -0.27 N HETATM 851 CA MAA A 35 -10.801-856.665 9.975 1.00 0.10 C HETATM 852 C MAA A 35 -10.381-858.127 9.969 1.00 0.06 C HETATM 853 O MAA A 35 -9.595-858.590 10.766 1.00 -0.57 O HETATM 854 OXT MAA A 35 -10.845-858.771 8.931 1.00 -0.57 O HETATM 855 CB MAA A 35 -12.306-856.481 10.255 1.00 0.01 C HETATM 856 CG MAA A 35 -12.771-855.056 10.051 1.00 -0.05 C HETATM 857 CD1 MAA A 35 -12.645-854.113 11.063 1.00 -0.07 C HETATM 858 CE1 MAA A 35 -12.963-852.780 10.849 1.00 -0.04 C HETATM 859 CZ MAA A 35 -13.405-852.368 9.601 1.00 0.08 C HETATM 860 OH MAA A 35 -13.702-851.026 9.523 1.00 -0.32 O HETATM 861 C31 MAA A 35 -14.270-850.518 8.300 1.00 0.12 C HETATM 862 C32 MAA A 35 -14.551-849.054 8.501 1.00 0.24 C HETATM 863 N6 MAA A 35 -13.582-848.247 7.720 1.00 0.17 N HETATM 864 N7 MAA A 35 -14.043-847.629 6.758 1.00 0.13 N HETATM 865 N8 MAA A 35 -14.465-847.060 5.869 1.00 0.23 N HETATM 866 H37 MAA A 35 -15.573-848.828 8.162 1.00 0.10 H HETATM 867 H38 MAA A 35 -14.456-848.807 9.569 1.00 0.10 H HETATM 868 H35 MAA A 35 -15.205-851.051 8.071 1.00 0.07 H HETATM 869 H36 MAA A 35 -13.559-850.653 7.472 1.00 0.07 H HETATM 870 CE2 MAA A 35 -13.561-853.303 8.583 1.00 -0.04 C HETATM 871 CD2 MAA A 35 -13.249-854.633 8.816 1.00 -0.07 C HETATM 872 H40 MAA A 35 -13.380-855.357 8.020 1.00 0.05 H HETATM 873 H42 MAA A 35 -13.925-852.992 7.611 1.00 0.05 H HETATM 874 H41 MAA A 35 -12.866-852.062 11.655 1.00 0.05 H HETATM 875 H39 MAA A 35 -12.291-854.425 12.039 1.00 0.05 H HETATM 876 H33 MAA A 35 -12.508-856.770 11.297 1.00 0.04 H HETATM 877 H34 MAA A 35 -12.872-857.136 9.576 1.00 0.04 H HETATM 878 H32 MAA A 35 -10.235-856.132 10.753 1.00 0.07 H HETATM 879 H31 MAA A 35 -10.639-856.687 7.867 1.00 0.19 H HETATM 880 CB MAA A 35 -8.946-855.261 6.198 1.00 0.02 C HETATM 881 CG MAA A 35 -7.557-855.347 6.780 1.00 -0.04 C HETATM 882 CD1 MAA A 35 -7.151-856.483 7.470 1.00 -0.06 C HETATM 883 CE1 MAA A 35 -5.901-856.545 8.062 1.00 -0.07 C HETATM 884 CZ MAA A 35 -5.025-855.484 7.951 1.00 -0.07 C HETATM 885 CE2 MAA A 35 -5.423-854.341 7.287 1.00 -0.07 C HETATM 886 CD2 MAA A 35 -6.680-854.275 6.702 1.00 -0.06 C HETATM 887 H27 MAA A 35 -6.980-853.375 6.178 1.00 0.06 H HETATM 888 H29 MAA A 35 -4.752-853.492 7.222 1.00 0.06 H HETATM 889 H30 MAA A 35 -4.032-855.548 8.382 1.00 0.06 H HETATM 890 H28 MAA A 35 -5.609-857.430 8.615 1.00 0.06 H HETATM 891 H26 MAA A 35 -7.822-857.331 7.546 1.00 0.06 H HETATM 892 H24 MAA A 35 -8.879-854.809 5.198 1.00 0.05 H HETATM 893 H25 MAA A 35 -9.354-856.279 6.114 1.00 0.05 H HETATM 894 H23 MAA A 35 -10.918-854.532 6.638 1.00 0.08 H HETATM 895 H22 MAA A 35 -9.083-852.584 7.775 1.00 0.19 H HETATM 896 CB MAA A 35 -10.721-849.979 6.674 1.00 -0.01 C HETATM 897 CG MAA A 35 -11.581-849.605 5.477 1.00 -0.03 C HETATM 898 CD MAA A 35 -10.606-849.377 4.346 1.00 0.04 C HETATM 899 H20 MAA A 35 -11.024-849.729 3.391 1.00 0.05 H HETATM 900 H21 MAA A 35 -10.346-848.312 4.262 1.00 0.05 H HETATM 901 H18 MAA A 35 -12.153-848.688 5.684 1.00 0.03 H HETATM 902 H19 MAA A 35 -12.275-850.422 5.230 1.00 0.03 H HETATM 903 H16 MAA A 35 -10.346-849.080 7.185 1.00 0.03 H HETATM 904 H17 MAA A 35 -11.287-850.596 7.387 1.00 0.03 H HETATM 905 H15 MAA A 35 -8.652-850.646 6.645 1.00 0.08 H HETATM 906 H13 MAA A 35 -9.167-849.277 2.344 1.00 0.08 H HETATM 907 H14 MAA A 35 -6.217-849.755 2.579 1.00 0.19 H HETATM 908 H6 MAA A 35 -5.036-848.276 1.175 1.00 0.11 H HETATM 909 H1 MAA A 35 -6.376-845.686 1.047 1.00 0.20 H HETATM 910 H2 MAA A 35 -4.823-845.949 0.570 1.00 0.20 H CONECT 1 2 5 6 7 CONECT 5 1 CONECT 6 1 CONECT 7 1 CONECT 463 462 786 CONECT 488 487 786 CONECT 659 657 658 786 CONECT 741 740 786 CONECT 786 463 488 659 741 CONECT 820 821 825 909 910 CONECT 821 820 822 823 824 CONECT 822 821 CONECT 823 821 CONECT 824 821 CONECT 825 820 826 830 908 CONECT 826 825 827 828 829 CONECT 827 826 CONECT 828 826 CONECT 829 826 CONECT 830 825 831 832 CONECT 831 830 CONECT 832 830 833 907 CONECT 833 832 834 840 906 CONECT 834 833 835 838 839 CONECT 835 834 836 CONECT 836 835 837 CONECT 837 836 CONECT 838 834 CONECT 839 834 CONECT 840 833 841 842 CONECT 841 840 CONECT 842 840 843 898 CONECT 843 842 844 896 905 CONECT 844 843 845 846 CONECT 845 844 CONECT 846 844 847 895 CONECT 847 846 848 880 894 CONECT 848 847 849 850 CONECT 849 848 CONECT 850 848 851 879 CONECT 851 850 852 855 878 CONECT 852 851 853 854 CONECT 853 852 CONECT 854 852 CONECT 855 851 856 876 877 CONECT 856 855 857 871 CONECT 857 856 858 875 CONECT 858 857 859 874 CONECT 859 858 860 870 CONECT 860 859 861 CONECT 861 860 862 868 869 CONECT 862 861 863 866 867 CONECT 863 862 864 CONECT 864 863 865 CONECT 865 864 CONECT 866 862 CONECT 867 862 CONECT 868 861 CONECT 869 861 CONECT 870 859 871 873 CONECT 871 856 870 872 CONECT 872 871 CONECT 873 870 CONECT 874 858 CONECT 875 857 CONECT 876 855 CONECT 877 855 CONECT 878 851 CONECT 879 850 CONECT 880 847 881 892 893 CONECT 881 880 882 886 CONECT 882 881 883 891 CONECT 883 882 884 890 CONECT 884 883 885 889 CONECT 885 884 886 888 CONECT 886 881 885 887 CONECT 887 886 CONECT 888 885 CONECT 889 884 CONECT 890 883 CONECT 891 882 CONECT 892 880 CONECT 893 880 CONECT 894 847 CONECT 895 846 CONECT 896 843 897 903 904 CONECT 897 896 898 901 902 CONECT 898 842 897 899 900 CONECT 899 898 CONECT 900 898 CONECT 901 897 CONECT 902 897 CONECT 903 896 CONECT 904 896 CONECT 905 843 CONECT 906 833 CONECT 907 832 CONECT 908 825 CONECT 909 820 CONECT 910 820 MASTER 0 0 0 0 0 0 0 0 909 1 100 7 END
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Entries with 90% protein sequence similarity cutoff in PDBbind
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Protein Sequence Similarity
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RCSB PDB
PDBbind
98aa, >4WVT_1|Chains... at 100%
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RCSB PDB
PDBbind
98aa, >4WVU_1|Chain... at 100%
Complexes with the same small molecule ligand
PDB Code
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Ligand Name
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5-mer
1apw
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PDBbind
5-mer
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PDBbind
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PDBbind
5-mer
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RCSB PDB
PDBbind
5-mer
1gny
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PDBbind
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RCSB PDB
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5-mer
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RCSB PDB
PDBbind
5-mer
1h9l
RCSB PDB
PDBbind
5-mer
1hef
RCSB PDB
PDBbind
5-mer
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RCSB PDB
PDBbind
5-mer
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RCSB PDB
PDBbind
5-mer
1jq9
RCSB PDB
PDBbind
5-mer
1k9q
RCSB PDB
PDBbind
5-mer
1m7i
RCSB PDB
PDBbind
5-mer
1mf4
RCSB PDB
PDBbind
5-mer
1mhw
RCSB PDB
PDBbind
5-mer
1nh0
RCSB PDB
PDBbind
5-mer
1ny2
RCSB PDB
PDBbind
5-mer
1o9d
RCSB PDB
PDBbind
5-mer
1p02
RCSB PDB
PDBbind
5-mer
1p03
RCSB PDB
PDBbind
5-mer
1p04
RCSB PDB
PDBbind
5-mer
1p05
RCSB PDB
PDBbind
5-mer
1p06
RCSB PDB
PDBbind
5-mer
1p10
RCSB PDB
PDBbind
5-mer
1pau
RCSB PDB
PDBbind
5-mer
1qm5
RCSB PDB
PDBbind
5-mer
1qtn
RCSB PDB
PDBbind
5-mer
1shd
RCSB PDB
PDBbind
5-mer
1t37
RCSB PDB
PDBbind
5-mer
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RCSB PDB
PDBbind
5-mer
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
5-mer
1waw
RCSB PDB
PDBbind
5-mer
1wb0
RCSB PDB
PDBbind
5-mer
1ym4
RCSB PDB
PDBbind
5-mer
1zm6
RCSB PDB
PDBbind
5-mer
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RCSB PDB
PDBbind
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2ce9
RCSB PDB
PDBbind
5-mer
2fgu
RCSB PDB
PDBbind
5-mer
2fgv
RCSB PDB
PDBbind
5-mer
2h5d
RCSB PDB
PDBbind
5-mer
2h5i
RCSB PDB
PDBbind
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2h5j
RCSB PDB
PDBbind
5-mer
2j9a
RCSB PDB
PDBbind
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2k1q
RCSB PDB
PDBbind
5-mer
2l6j
RCSB PDB
PDBbind
5-mer
2lpr
RCSB PDB
PDBbind
5-mer
2m0u
RCSB PDB
PDBbind
5-mer
2m0v
RCSB PDB
PDBbind
5-mer
2pcu
RCSB PDB
PDBbind
5-mer
2ql5
RCSB PDB
PDBbind
5-mer
2ql7
RCSB PDB
PDBbind
5-mer
2ql9
RCSB PDB
PDBbind
5-mer
2qlb
RCSB PDB
PDBbind
5-mer
2qlf
RCSB PDB
PDBbind
5-mer
2qlj
RCSB PDB
PDBbind
5-mer
3atw
RCSB PDB
PDBbind
5-mer
3ayc
RCSB PDB
PDBbind
5-mer
3c88
RCSB PDB
PDBbind
5-mer
3c89
RCSB PDB
PDBbind
5-mer
3c8a
RCSB PDB
PDBbind
5-mer
3c8b
RCSB PDB
PDBbind
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3chf
RCSB PDB
PDBbind
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3e7a
RCSB PDB
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3gjq
RCSB PDB
PDBbind
5-mer
3gjs
RCSB PDB
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3gjt
RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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3iqh
RCSB PDB
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5-mer
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RCSB PDB
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3jzh
RCSB PDB
PDBbind
5-mer
3k05
RCSB PDB
PDBbind
5-mer
3k0h
RCSB PDB
PDBbind
5-mer
3k15
RCSB PDB
PDBbind
5-mer
3lpr
RCSB PDB
PDBbind
5-mer
3mp1
RCSB PDB
PDBbind
5-mer
3nin
RCSB PDB
PDBbind
5-mer
3nzw
RCSB PDB
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RCSB PDB
PDBbind
5-mer
3ov1
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PDBbind
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3ove
RCSB PDB
PDBbind
5-mer
3oyp
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PDBbind
5-mer
3qw5
RCSB PDB
PDBbind
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3qw6
RCSB PDB
PDBbind
5-mer
3qw7
RCSB PDB
PDBbind
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3qw8
RCSB PDB
PDBbind
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3r7b
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PDBbind
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3r7n
RCSB PDB
PDBbind
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PDBbind
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3s8n
RCSB PDB
PDBbind
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3s8o
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PDBbind
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PDBbind
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PDBbind
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3t6j
RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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PDBbind
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PDBbind
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PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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4dkt
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PDBbind
5-mer
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RCSB PDB
PDBbind
5-mer
4gm3
RCSB PDB
PDBbind
5-mer
4gm8
RCSB PDB
PDBbind
5-mer
4i9c
RCSB PDB
PDBbind
5-mer
4j78
RCSB PDB
PDBbind
5-mer
4j81
RCSB PDB
PDBbind
5-mer
4j82
RCSB PDB
PDBbind
5-mer
4j84
RCSB PDB
PDBbind
5-mer
4k3m
RCSB PDB
PDBbind
5-mer
4kvm
RCSB PDB
PDBbind
5-mer
4l6t
RCSB PDB
PDBbind
5-mer
4lte
RCSB PDB
PDBbind
5-mer
4omc
RCSB PDB
PDBbind
5-mer
4omd
RCSB PDB
PDBbind
5-mer
4pry
RCSB PDB
PDBbind
5-mer
4ps0
RCSB PDB
PDBbind
5-mer
4ps1
RCSB PDB
PDBbind
5-mer
4q6f
RCSB PDB
PDBbind
5-mer
4rcp
RCSB PDB
PDBbind
5-mer
4rsp
RCSB PDB
PDBbind
5-mer
4ryd
RCSB PDB
PDBbind
5-mer
4sga
RCSB PDB
PDBbind
5-mer
4whh
RCSB PDB
PDBbind
5-mer
4whl
RCSB PDB
PDBbind
5-mer
4wvu
RCSB PDB
PDBbind
5-mer
4x13
RCSB PDB
PDBbind
5-mer
4x9w
RCSB PDB
PDBbind
5-mer
4yec
RCSB PDB
PDBbind
5-mer
4yv8
RCSB PDB
PDBbind
5-mer
4z5w
RCSB PDB
PDBbind
5-mer
4z7q
RCSB PDB
PDBbind
5-mer
4zro
RCSB PDB
PDBbind
5-mer
5axi
RCSB PDB
PDBbind
5-mer
5bmm
RCSB PDB
PDBbind
5-mer
5btr
RCSB PDB
PDBbind
5-mer
5e3a
RCSB PDB
PDBbind
5-mer
5e8f
RCSB PDB
PDBbind
5-mer
5eld
RCSB PDB
PDBbind
5-mer
5ele
RCSB PDB
PDBbind
5-mer
5elf
RCSB PDB
PDBbind
5-mer
5f5b
RCSB PDB
PDBbind
5-mer
5h7h
RCSB PDB
PDBbind
5-mer
5icv
RCSB PDB
PDBbind
5-mer
5jr6
RCSB PDB
PDBbind
5-mer
5lpr
RCSB PDB
PDBbind
5-mer
5n99
RCSB PDB
PDBbind
5-mer
5nwi
RCSB PDB
PDBbind
5-mer
5nwk
RCSB PDB
PDBbind
5-mer
5ttw
RCSB PDB
PDBbind
5-mer
5x54
RCSB PDB
PDBbind
5-mer
5yc1
RCSB PDB
PDBbind
5-mer
5zob
RCSB PDB
PDBbind
5-mer
6ax4
RCSB PDB
PDBbind
5-mer
6b5q
RCSB PDB
PDBbind
5-mer
6eqv
RCSB PDB
PDBbind
5-mer
6eqw
RCSB PDB
PDBbind
5-mer
6lpr
RCSB PDB
PDBbind
5-mer
6mub
RCSB PDB
PDBbind
5-mer
7lpr
RCSB PDB
PDBbind
5-mer
8lpr
RCSB PDB
PDBbind
5-mer
9lpr
RCSB PDB
PDBbind
5-mer
6hzb
RCSB PDB
PDBbind
5-mer
6hza
RCSB PDB
PDBbind
5-mer
6hv2
RCSB PDB
PDBbind
5-mer
6dn6
RCSB PDB
PDBbind
5-mer
Entry Information
PDB ID
4wvs
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
XIAP-BIR2 domain
Ligand Name
5-mer
EC.Number
E.C.6.3.2.-
Resolution
2.09(Å)
Affinity (Kd/Ki/IC50)
IC50=0.54uM
Release Year
2015
Protein/NA Sequence
Check fasta file
Primary Reference
(2015) J.Med.Chem. Vol. 58: pp. 2855-2861
Ligand Properties
Formula
C
3
4
H
4
3
N
8
O
7
Molecular Weight
675.755
Exact Mass
675.325
No. of atoms
92
No. of bonds
94
Polar Surface Area
220.5
LOGP Value
1.95 (
Computed with XLOGP3
)
0.86 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 6
No. of Rotatable Bonds: 22
No. of Nitrogen and Oxygen Atoms: 15
No. of Rings: 3
Canonical SMILES
N#N=NCCOc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH2+]C)C)CC#C)Cc1ccccc1
InChI String
InChI=1S/C34H42N8O7/c1-4-9-26(38-30(43)22(2)36-3)33(46)42-18-8-12-29(42)32(45)39-27(20-23-10-6-5-7-11-23)31(44)40-28(34(47)48)21-24-13-15-25(16-14-24)49-19-17-37-41-35/h1,5-7,10-11,13-16,22,26-29,36H,8-9,12,17-21H2,2-3H3,(H,38,43)(H,39,45)(H,40,44)(H,47,48)/p+1/t22-,26-,27-,28-,29-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
P98170
Entrez Gene ID
NCBI Entrez Gene ID:
331
ASD
Information of known allosteric effects of PDB entries
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