Browse entries in the PDBbind-CN Database
HEADER 4UP5_COMPLEX COMPND 4UP5_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 57 GLY VAL TYR PRO CYS GLY ALA CYS ARG SER GLU VAL ASN SEQRES 2 A 57 ASP ASP GLN ASP ALA ILE LEU CYS GLU ALA SER CYS GLN SEQRES 3 A 57 LYS TRP PHE HIS ARG GLU CYS THR GLY MET THR GLU SER SEQRES 4 A 57 ALA TYR GLY LEU LEU THR THR GLU ALA SER ALA VAL TRP SEQRES 5 A 57 ALA CYS ASP LEU CYS SEQRES 1 A 28 VAL TYR VAL PHE THR THR HIS LEU ALA ASN THR ALA ALA SEQRES 2 A 28 GLU ALA VAL LEU GLN GLY ARG ALA ASP SER ILE LEU ALA SEQRES 3 A 28 TYR HIS HET ZN A 1 1 HET ZN A 2 1 HET UNN A 124 20 ATOM 1 N GLY A 326 -22.983 11.774 15.132 1.00 30.33 N ATOM 2 CA GLY A 326 -22.009 12.495 14.248 1.00 27.42 C ATOM 3 C GLY A 326 -22.483 13.929 13.974 1.00 24.72 C ATOM 4 O GLY A 326 -23.645 14.211 13.925 1.00 22.34 O ATOM 5 HN3 GLY A 326 -23.912 11.738 14.666 1.00 0.00 H ATOM 6 HN2 GLY A 326 -23.068 12.279 16.037 1.00 0.00 H ATOM 7 HN1 GLY A 326 -22.643 10.806 15.304 1.00 0.00 H ATOM 8 N VAL A 327 -21.558 14.821 13.762 1.00 22.65 N ATOM 9 CA VAL A 327 -21.800 16.195 13.408 1.00 21.66 C ATOM 10 C VAL A 327 -22.126 16.406 11.898 1.00 21.16 C ATOM 11 O VAL A 327 -22.954 17.211 11.595 1.00 20.54 O ATOM 12 CB VAL A 327 -20.512 17.036 13.676 1.00 25.07 C ATOM 13 CG1 VAL A 327 -20.624 18.427 13.065 1.00 27.93 C ATOM 14 CG2 VAL A 327 -20.268 17.097 15.167 1.00 30.33 C ATOM 15 H VAL A 327 -20.568 14.517 13.856 1.00 0.00 H ATOM 16 N TYR A 328 -21.480 15.664 10.990 1.00 19.67 N ATOM 17 CA TYR A 328 -21.591 15.932 9.552 1.00 18.99 C ATOM 18 C TYR A 328 -22.495 14.899 8.862 1.00 18.11 C ATOM 19 O TYR A 328 -22.409 13.697 9.151 1.00 17.15 O ATOM 20 CB TYR A 328 -20.225 15.832 8.880 1.00 23.22 C ATOM 21 CG TYR A 328 -19.222 16.910 9.346 1.00 27.58 C ATOM 22 CD1 TYR A 328 -19.361 18.194 8.926 1.00 37.27 C ATOM 23 CD2 TYR A 328 -18.223 16.570 10.202 1.00 30.39 C ATOM 24 CE1 TYR A 328 -18.481 19.174 9.391 1.00 36.49 C ATOM 25 CE2 TYR A 328 -17.304 17.500 10.626 1.00 33.04 C ATOM 26 CZ TYR A 328 -17.455 18.793 10.202 1.00 35.36 C ATOM 27 OH TYR A 328 -16.534 19.746 10.626 1.00 42.89 O ATOM 28 HH TYR A 328 -15.628 19.486 10.323 1.00 0.00 H ATOM 29 H TYR A 328 -20.883 14.876 11.313 1.00 0.00 H ATOM 30 N PRO A 329 -23.272 15.337 7.869 1.00 16.26 N ATOM 31 CA PRO A 329 -24.021 14.378 7.089 1.00 15.69 C ATOM 32 C PRO A 329 -23.268 13.931 5.827 1.00 17.01 C ATOM 33 O PRO A 329 -22.469 14.700 5.239 1.00 16.72 O ATOM 34 CB PRO A 329 -25.232 15.173 6.610 1.00 17.10 C ATOM 35 CG PRO A 329 -24.669 16.580 6.582 1.00 16.15 C ATOM 36 CD PRO A 329 -23.654 16.719 7.582 1.00 18.38 C ATOM 37 N CYS A 330 -23.502 12.685 5.435 1.00 15.63 N ATOM 38 CA CYS A 330 -22.830 12.133 4.278 1.00 15.48 C ATOM 39 C CYS A 330 -23.261 12.865 3.021 1.00 15.85 C ATOM 40 O CYS A 330 -24.489 13.025 2.752 1.00 17.39 O ATOM 41 CB CYS A 330 -23.141 10.606 4.168 1.00 15.44 C ATOM 42 SG CYS A 330 -22.486 9.832 2.680 1.00 17.26 S ATOM 43 H CYS A 330 -24.177 12.098 5.966 1.00 0.00 H ATOM 44 N GLY A 331 -22.282 13.284 2.202 1.00 16.70 N ATOM 45 CA GLY A 331 -22.504 13.866 0.909 1.00 17.90 C ATOM 46 C GLY A 331 -23.347 13.118 -0.067 1.00 20.98 C ATOM 47 O GLY A 331 -23.941 13.690 -0.997 1.00 22.89 O ATOM 48 H GLY A 331 -21.299 13.180 2.526 1.00 0.00 H ATOM 49 N ALA A 332 -23.347 11.800 0.083 1.00 19.51 N ATOM 50 CA ALA A 332 -24.131 10.965 -0.778 1.00 21.16 C ATOM 51 C ALA A 332 -25.453 10.569 -0.244 1.00 21.32 C ATOM 52 O ALA A 332 -26.493 10.833 -0.861 1.00 25.45 O ATOM 53 CB ALA A 332 -23.308 9.722 -1.114 1.00 20.03 C ATOM 54 H ALA A 332 -22.772 11.368 0.834 1.00 0.00 H ATOM 55 N CYS A 333 -25.520 10.009 0.960 1.00 19.91 N ATOM 56 CA CYS A 333 -26.774 9.461 1.376 1.00 19.86 C ATOM 57 C CYS A 333 -27.572 10.422 2.295 1.00 20.20 C ATOM 58 O CYS A 333 -28.718 10.163 2.695 1.00 21.18 O ATOM 59 CB CYS A 333 -26.498 8.185 2.158 1.00 20.46 C ATOM 60 SG CYS A 333 -25.760 8.259 3.770 1.00 18.25 S ATOM 61 H CYS A 333 -24.686 9.971 1.580 1.00 0.00 H ATOM 62 N ARG A 334 -26.858 11.435 2.717 1.00 18.31 N ATOM 63 CA ARG A 334 -27.412 12.467 3.648 1.00 21.18 C ATOM 64 C ARG A 334 -27.662 12.111 5.086 1.00 18.64 C ATOM 65 O ARG A 334 -28.239 12.952 5.798 1.00 22.77 O ATOM 66 CB ARG A 334 -28.645 13.067 3.062 1.00 22.29 C ATOM 67 CG ARG A 334 -28.395 13.676 1.680 1.00 27.58 C ATOM 68 CD ARG A 334 -27.329 14.732 1.657 1.00 33.50 C ATOM 69 NE ARG A 334 -27.602 15.594 0.500 1.00 40.48 N ATOM 70 CZ ARG A 334 -26.780 16.490 -0.018 1.00 43.57 C ATOM 71 NH1 ARG A 334 -25.571 16.697 0.511 1.00 50.66 N ATOM 72 NH2 ARG A 334 -27.197 17.183 -1.097 1.00 47.24 N ATOM 73 HE ARG A 334 -28.531 15.489 0.045 1.00 0.00 H ATOM 74 HH12 ARG A 334 -24.935 17.405 0.093 1.00 0.00 H ATOM 75 HH11 ARG A 334 -25.266 16.150 1.341 1.00 0.00 H ATOM 76 HH22 ARG A 334 -26.575 17.896 -1.530 1.00 0.00 H ATOM 77 HH21 ARG A 334 -28.140 17.005 -1.497 1.00 0.00 H ATOM 78 H ARG A 334 -25.873 11.525 2.395 1.00 0.00 H ATOM 79 N SER A 335 -27.260 10.911 5.502 1.00 17.70 N ATOM 80 CA SER A 335 -27.339 10.458 6.854 1.00 17.48 C ATOM 81 C SER A 335 -26.085 10.745 7.602 1.00 16.97 C ATOM 82 O SER A 335 -24.968 10.890 6.991 1.00 16.05 O ATOM 83 CB SER A 335 -27.647 8.952 6.731 1.00 25.22 C ATOM 84 OG SER A 335 -28.061 8.390 7.902 1.00 33.62 O ATOM 85 HG SER A 335 -27.353 8.496 8.586 1.00 0.00 H ATOM 86 H SER A 335 -26.862 10.261 4.795 1.00 0.00 H ATOM 87 N GLU A 336 -26.133 10.768 8.930 1.00 17.43 N ATOM 88 CA GLU A 336 -24.970 11.166 9.729 1.00 17.05 C ATOM 89 C GLU A 336 -23.789 10.239 9.509 1.00 18.47 C ATOM 90 O GLU A 336 -23.970 9.009 9.377 1.00 18.88 O ATOM 91 CB GLU A 336 -25.228 11.224 11.261 1.00 21.28 C ATOM 92 CG GLU A 336 -25.605 9.958 11.907 1.00 26.95 C ATOM 93 CD GLU A 336 -25.669 10.041 13.460 1.00 27.78 C ATOM 94 OE1 GLU A 336 -25.380 11.118 14.026 1.00 26.01 O ATOM 95 OE2 GLU A 336 -26.054 8.988 14.065 1.00 33.54 O ATOM 96 H GLU A 336 -27.014 10.498 9.412 1.00 0.00 H ATOM 97 N VAL A 337 -22.599 10.842 9.573 1.00 18.00 N ATOM 98 CA VAL A 337 -21.305 10.147 9.550 1.00 20.84 C ATOM 99 C VAL A 337 -20.870 10.059 11.020 1.00 20.88 C ATOM 100 O VAL A 337 -20.579 11.046 11.674 1.00 21.84 O ATOM 101 CB VAL A 337 -20.261 10.871 8.657 1.00 19.67 C ATOM 102 CG1 VAL A 337 -18.876 10.202 8.830 1.00 22.44 C ATOM 103 CG2 VAL A 337 -20.694 10.893 7.230 1.00 18.54 C ATOM 104 H VAL A 337 -22.588 11.879 9.644 1.00 0.00 H ATOM 105 N ASN A 338 -20.850 8.837 11.541 1.00 23.62 N ATOM 106 CA ASN A 338 -20.361 8.613 12.920 1.00 27.48 C ATOM 107 C ASN A 338 -18.950 8.195 12.997 1.00 32.63 C ATOM 108 O ASN A 338 -18.371 7.671 12.037 1.00 27.03 O ATOM 109 CB ASN A 338 -21.236 7.567 13.543 1.00 30.00 C ATOM 110 CG ASN A 338 -22.648 8.052 13.657 1.00 31.01 C ATOM 111 OD1 ASN A 338 -22.859 9.257 13.826 1.00 41.34 O ATOM 112 ND2 ASN A 338 -23.616 7.169 13.478 1.00 32.69 N ATOM 113 HD22 ASN A 338 -23.385 6.165 13.340 1.00 0.00 H ATOM 114 HD21 ASN A 338 -24.609 7.479 13.475 1.00 0.00 H ATOM 115 H ASN A 338 -21.181 8.030 10.975 1.00 0.00 H ATOM 116 N ASP A 339 -18.366 8.440 14.152 1.00 35.72 N ATOM 117 CA ASP A 339 -16.927 8.179 14.323 1.00 40.21 C ATOM 118 C ASP A 339 -16.519 6.723 14.077 1.00 38.38 C ATOM 119 O ASP A 339 -15.413 6.458 13.595 1.00 43.46 O ATOM 120 CB ASP A 339 -16.472 8.659 15.704 1.00 54.08 C ATOM 121 CG ASP A 339 -16.444 10.175 15.790 1.00 67.77 C ATOM 122 OD1 ASP A 339 -17.537 10.798 15.791 1.00 84.07 O ATOM 123 OD2 ASP A 339 -15.324 10.746 15.826 1.00 86.38 O ATOM 124 H ASP A 339 -18.922 8.819 14.945 1.00 0.00 H ATOM 125 N ASP A 340 -17.416 5.786 14.304 1.00 32.41 N ATOM 126 CA ASP A 340 -17.088 4.380 14.062 1.00 36.72 C ATOM 127 C ASP A 340 -17.249 3.913 12.610 1.00 35.48 C ATOM 128 O ASP A 340 -17.082 2.748 12.306 1.00 32.33 O ATOM 129 CB ASP A 340 -17.933 3.500 14.978 1.00 44.64 C ATOM 130 CG ASP A 340 -19.404 3.520 14.601 1.00 56.72 C ATOM 131 OD1 ASP A 340 -19.903 4.614 14.245 1.00 57.72 O ATOM 132 OD2 ASP A 340 -20.054 2.442 14.641 1.00 66.69 O ATOM 133 H ASP A 340 -18.360 6.045 14.656 1.00 0.00 H ATOM 134 N GLN A 341 -17.640 4.798 11.697 1.00 26.80 N ATOM 135 CA GLN A 341 -17.757 4.428 10.258 1.00 27.73 C ATOM 136 C GLN A 341 -16.544 4.984 9.466 1.00 23.33 C ATOM 137 O GLN A 341 -16.019 6.077 9.787 1.00 28.04 O ATOM 138 CB GLN A 341 -19.035 5.070 9.695 1.00 23.61 C ATOM 139 CG GLN A 341 -20.300 4.570 10.416 1.00 25.52 C ATOM 140 CD GLN A 341 -21.491 5.340 9.957 1.00 30.56 C ATOM 141 OE1 GLN A 341 -21.434 6.567 9.937 1.00 26.81 O ATOM 142 NE2 GLN A 341 -22.568 4.649 9.615 1.00 33.12 N ATOM 143 HE22 GLN A 341 -22.553 3.610 9.653 1.00 0.00 H ATOM 144 HE21 GLN A 341 -23.429 5.146 9.308 1.00 0.00 H ATOM 145 H GLN A 341 -17.869 5.768 11.994 1.00 0.00 H ATOM 146 N ASP A 342 -16.090 4.228 8.445 1.00 22.59 N ATOM 147 CA ASP A 342 -15.062 4.667 7.546 1.00 23.25 C ATOM 148 C ASP A 342 -15.663 5.878 6.775 1.00 20.36 C ATOM 149 O ASP A 342 -16.716 5.743 6.186 1.00 19.89 O ATOM 150 CB ASP A 342 -14.771 3.610 6.472 1.00 25.67 C ATOM 151 CG ASP A 342 -14.064 2.367 6.989 1.00 33.58 C ATOM 152 OD1 ASP A 342 -13.643 2.382 8.167 1.00 32.93 O ATOM 153 OD2 ASP A 342 -13.951 1.352 6.197 1.00 32.06 O ATOM 154 H ASP A 342 -16.504 3.285 8.303 1.00 0.00 H ATOM 155 N ALA A 343 -14.954 6.979 6.771 1.00 20.49 N ATOM 156 CA ALA A 343 -15.424 8.160 6.064 1.00 22.76 C ATOM 157 C ALA A 343 -14.271 8.935 5.449 1.00 22.14 C ATOM 158 O ALA A 343 -13.134 8.870 5.914 1.00 21.47 O ATOM 159 CB ALA A 343 -16.133 9.074 6.991 1.00 23.49 C ATOM 160 H ALA A 343 -14.046 7.009 7.278 1.00 0.00 H ATOM 161 N ILE A 344 -14.594 9.592 4.357 1.00 20.10 N ATOM 162 CA ILE A 344 -13.580 10.354 3.596 1.00 20.37 C ATOM 163 C ILE A 344 -14.126 11.759 3.327 1.00 20.11 C ATOM 164 O ILE A 344 -15.285 11.971 3.076 1.00 18.54 O ATOM 165 CB ILE A 344 -13.136 9.545 2.358 1.00 23.84 C ATOM 166 CG1 ILE A 344 -11.989 10.244 1.657 1.00 31.12 C ATOM 167 CG2 ILE A 344 -14.277 9.323 1.424 1.00 24.36 C ATOM 168 CD1 ILE A 344 -10.904 9.266 1.359 1.00 33.87 C ATOM 169 H ILE A 344 -15.579 9.576 4.023 1.00 0.00 H ATOM 170 N LEU A 345 -13.234 12.753 3.402 1.00 20.00 N ATOM 171 CA LEU A 345 -13.572 14.138 3.142 1.00 20.58 C ATOM 172 C LEU A 345 -13.189 14.576 1.695 1.00 20.62 C ATOM 173 O LEU A 345 -12.043 14.308 1.210 1.00 21.33 O ATOM 174 CB LEU A 345 -12.681 14.959 4.073 1.00 22.60 C ATOM 175 CG LEU A 345 -12.866 16.470 3.952 1.00 23.88 C ATOM 176 CD1 LEU A 345 -14.228 16.920 4.315 1.00 20.75 C ATOM 177 CD2 LEU A 345 -11.816 17.133 4.856 1.00 27.67 C ATOM 178 H LEU A 345 -12.253 12.521 3.659 1.00 0.00 H ATOM 179 N CYS A 346 -14.137 15.209 1.013 1.00 20.86 N ATOM 180 CA CYS A 346 -13.905 15.760 -0.288 1.00 20.21 C ATOM 181 C CYS A 346 -13.081 17.058 -0.153 1.00 25.11 C ATOM 182 O CYS A 346 -13.622 18.123 0.059 1.00 27.09 O ATOM 183 CB CYS A 346 -15.144 16.012 -1.083 1.00 19.55 C ATOM 184 SG CYS A 346 -14.816 16.697 -2.741 1.00 22.30 S ATOM 185 H CYS A 346 -15.081 15.308 1.439 1.00 0.00 H ATOM 186 N GLU A 347 -11.789 16.917 -0.112 1.00 26.23 N ATOM 187 CA GLU A 347 -10.907 18.064 0.047 1.00 32.17 C ATOM 188 C GLU A 347 -10.606 18.668 -1.250 1.00 33.94 C ATOM 189 O GLU A 347 -9.942 19.692 -1.295 1.00 46.43 O ATOM 190 CB GLU A 347 -9.585 17.658 0.619 1.00 31.02 C ATOM 191 CG GLU A 347 -9.713 17.214 2.030 1.00 32.61 C ATOM 192 CD GLU A 347 -8.391 16.844 2.651 1.00 38.00 C ATOM 193 OE1 GLU A 347 -7.713 17.781 3.180 1.00 47.51 O ATOM 194 OE2 GLU A 347 -8.037 15.625 2.653 1.00 34.45 O ATOM 195 H GLU A 347 -11.377 15.965 -0.194 1.00 0.00 H ATOM 196 N ALA A 348 -11.016 18.047 -2.337 1.00 37.95 N ATOM 197 CA ALA A 348 -10.783 18.646 -3.644 1.00 47.52 C ATOM 198 C ALA A 348 -11.585 19.907 -3.724 1.00 54.23 C ATOM 199 O ALA A 348 -11.154 20.911 -4.332 1.00 61.55 O ATOM 200 CB ALA A 348 -11.176 17.701 -4.776 1.00 47.99 C ATOM 201 H ALA A 348 -11.505 17.132 -2.262 1.00 0.00 H ATOM 202 N SER A 349 -12.736 19.930 -3.058 1.00 46.56 N ATOM 203 CA SER A 349 -13.572 21.094 -3.181 1.00 42.13 C ATOM 204 C SER A 349 -14.694 21.284 -2.174 1.00 43.47 C ATOM 205 O SER A 349 -14.629 22.236 -1.408 1.00 39.68 O ATOM 206 CB SER A 349 -14.205 21.126 -4.560 1.00 45.48 C ATOM 207 OG SER A 349 -15.040 22.294 -4.684 1.00 54.33 O ATOM 208 HG SER A 349 -15.451 22.311 -5.585 1.00 0.00 H ATOM 209 H SER A 349 -13.024 19.127 -2.463 1.00 0.00 H ATOM 210 N CYS A 350 -15.750 20.429 -2.208 1.00 36.69 N ATOM 211 CA CYS A 350 -16.989 20.749 -1.487 1.00 31.86 C ATOM 212 C CYS A 350 -16.869 20.634 0.040 1.00 26.23 C ATOM 213 O CYS A 350 -17.750 21.125 0.794 1.00 29.02 O ATOM 214 CB CYS A 350 -18.157 19.907 -2.011 1.00 31.70 C ATOM 215 SG CYS A 350 -18.041 18.107 -1.549 1.00 24.74 S ATOM 216 H CYS A 350 -15.680 19.543 -2.748 1.00 0.00 H ATOM 217 N GLN A 351 -15.804 19.984 0.480 1.00 26.24 N ATOM 218 CA GLN A 351 -15.461 19.823 1.841 1.00 26.25 C ATOM 219 C GLN A 351 -16.603 19.122 2.603 1.00 25.95 C ATOM 220 O GLN A 351 -16.798 19.406 3.832 1.00 24.46 O ATOM 221 CB GLN A 351 -15.223 21.204 2.519 1.00 35.33 C ATOM 222 CG GLN A 351 -14.103 22.020 1.858 1.00 33.45 C ATOM 223 CD GLN A 351 -12.808 21.233 1.768 1.00 35.22 C ATOM 224 OE1 GLN A 351 -12.168 21.202 0.713 1.00 44.40 O ATOM 225 NE2 GLN A 351 -12.425 20.590 2.857 1.00 38.70 N ATOM 226 HE22 GLN A 351 -12.998 20.646 3.723 1.00 0.00 H ATOM 227 HE21 GLN A 351 -11.550 20.027 2.848 1.00 0.00 H ATOM 228 H GLN A 351 -15.172 19.560 -0.229 1.00 0.00 H ATOM 229 N LYS A 352 -17.320 18.232 1.900 1.00 22.54 N ATOM 230 CA LYS A 352 -18.289 17.316 2.549 1.00 21.61 C ATOM 231 C LYS A 352 -17.689 15.968 2.860 1.00 19.39 C ATOM 232 O LYS A 352 -16.811 15.513 2.114 1.00 21.53 O ATOM 233 CB LYS A 352 -19.497 17.088 1.675 1.00 22.42 C ATOM 234 CG LYS A 352 -20.328 18.352 1.590 1.00 27.34 C ATOM 235 CD LYS A 352 -21.419 18.315 0.578 1.00 30.87 C ATOM 236 CE LYS A 352 -22.016 19.730 0.538 1.00 39.53 C ATOM 237 NZ LYS A 352 -23.436 19.699 0.133 1.00 48.05 N ATOM 238 HZ1 LYS A 352 -23.516 19.278 -0.814 1.00 0.00 H ATOM 239 HZ2 LYS A 352 -23.977 19.129 0.814 1.00 0.00 H ATOM 240 HZ3 LYS A 352 -23.811 20.669 0.115 1.00 0.00 H ATOM 241 H LYS A 352 -17.192 18.183 0.869 1.00 0.00 H ATOM 242 N TRP A 353 -18.146 15.361 3.964 1.00 18.63 N ATOM 243 CA TRP A 353 -17.675 14.034 4.449 1.00 18.77 C ATOM 244 C TRP A 353 -18.617 13.055 3.784 1.00 17.22 C ATOM 245 O TRP A 353 -19.831 13.313 3.629 1.00 17.44 O ATOM 246 CB TRP A 353 -17.787 13.892 5.965 1.00 18.15 C ATOM 247 CG TRP A 353 -16.665 14.512 6.672 1.00 21.43 C ATOM 248 CD1 TRP A 353 -16.604 15.833 7.150 1.00 24.53 C ATOM 249 CD2 TRP A 353 -15.383 13.947 6.883 1.00 21.96 C ATOM 250 NE1 TRP A 353 -15.377 16.044 7.720 1.00 24.73 N ATOM 251 CE2 TRP A 353 -14.605 14.929 7.564 1.00 28.22 C ATOM 252 CE3 TRP A 353 -14.825 12.687 6.641 1.00 22.62 C ATOM 253 CZ2 TRP A 353 -13.306 14.697 7.944 1.00 27.09 C ATOM 254 CZ3 TRP A 353 -13.492 12.451 7.016 1.00 24.77 C ATOM 255 CH2 TRP A 353 -12.762 13.455 7.699 1.00 27.77 C ATOM 256 HE1 TRP A 353 -15.079 16.918 8.198 1.00 0.00 H ATOM 257 H TRP A 353 -18.878 15.849 4.519 1.00 0.00 H ATOM 258 N PHE A 354 -18.054 11.866 3.454 1.00 17.40 N ATOM 259 CA PHE A 354 -18.863 10.833 2.869 1.00 17.21 C ATOM 260 C PHE A 354 -18.560 9.488 3.580 1.00 19.13 C ATOM 261 O PHE A 354 -17.390 9.185 3.920 1.00 18.09 O ATOM 262 CB PHE A 354 -18.480 10.620 1.386 1.00 15.64 C ATOM 263 CG PHE A 354 -18.960 11.692 0.448 1.00 15.53 C ATOM 264 CD1 PHE A 354 -18.375 12.928 0.476 1.00 18.45 C ATOM 265 CD2 PHE A 354 -19.909 11.404 -0.509 1.00 17.49 C ATOM 266 CE1 PHE A 354 -18.795 13.915 -0.402 1.00 20.84 C ATOM 267 CE2 PHE A 354 -20.351 12.377 -1.379 1.00 20.06 C ATOM 268 CZ PHE A 354 -19.723 13.640 -1.314 1.00 20.77 C ATOM 269 H PHE A 354 -17.041 11.703 3.624 1.00 0.00 H ATOM 270 N HIS A 355 -19.564 8.629 3.745 1.00 17.12 N ATOM 271 CA HIS A 355 -19.221 7.263 4.139 1.00 16.19 C ATOM 272 C HIS A 355 -18.443 6.619 3.087 1.00 14.31 C ATOM 273 O HIS A 355 -18.846 6.655 1.951 1.00 15.90 O ATOM 274 CB HIS A 355 -20.531 6.434 4.312 1.00 16.51 C ATOM 275 CG HIS A 355 -21.421 6.933 5.390 1.00 16.47 C ATOM 276 ND1 HIS A 355 -22.668 7.481 5.130 1.00 17.82 N ATOM 277 CD2 HIS A 355 -21.287 6.888 6.742 1.00 19.91 C ATOM 278 CE1 HIS A 355 -23.254 7.749 6.310 1.00 15.31 C ATOM 279 NE2 HIS A 355 -22.429 7.437 7.282 1.00 19.60 N ATOM 280 H HIS A 355 -20.552 8.918 3.600 1.00 0.00 H ATOM 281 N ARG A 356 -17.362 5.899 3.431 1.00 14.64 N ATOM 282 CA ARG A 356 -16.623 5.164 2.450 1.00 16.57 C ATOM 283 C ARG A 356 -17.566 4.236 1.624 1.00 15.05 C ATOM 284 O ARG A 356 -17.549 4.227 0.381 1.00 16.56 O ATOM 285 CB ARG A 356 -15.540 4.310 3.117 1.00 15.27 C ATOM 286 CG ARG A 356 -14.769 3.447 2.103 1.00 17.48 C ATOM 287 CD ARG A 356 -13.982 2.333 2.770 1.00 18.67 C ATOM 288 NE ARG A 356 -14.747 1.324 3.460 1.00 19.20 N ATOM 289 CZ ARG A 356 -15.417 0.384 2.845 1.00 18.63 C ATOM 290 NH1 ARG A 356 -15.413 0.233 1.525 1.00 19.72 N ATOM 291 NH2 ARG A 356 -16.120 -0.497 3.575 1.00 22.86 N ATOM 292 HE ARG A 356 -14.767 1.345 4.500 1.00 0.00 H ATOM 293 HH12 ARG A 356 -15.964 -0.533 1.088 1.00 0.00 H ATOM 294 HH11 ARG A 356 -14.858 0.880 0.929 1.00 0.00 H ATOM 295 HH22 ARG A 356 -16.659 -1.251 3.103 1.00 0.00 H ATOM 296 HH21 ARG A 356 -16.126 -0.425 4.613 1.00 0.00 H ATOM 297 H ARG A 356 -17.058 5.875 4.425 1.00 0.00 H ATOM 298 N GLU A 357 -18.477 3.512 2.286 1.00 18.93 N ATOM 299 CA GLU A 357 -19.367 2.588 1.539 1.00 23.27 C ATOM 300 C GLU A 357 -20.351 3.283 0.617 1.00 23.88 C ATOM 301 O GLU A 357 -20.733 2.734 -0.395 1.00 33.19 O ATOM 302 CB GLU A 357 -20.168 1.720 2.512 1.00 29.13 C ATOM 303 CG GLU A 357 -19.270 0.746 3.308 1.00 36.81 C ATOM 304 CD GLU A 357 -20.024 -0.038 4.415 1.00 49.12 C ATOM 305 OE1 GLU A 357 -21.284 0.035 4.475 1.00 62.17 O ATOM 306 OE2 GLU A 357 -19.365 -0.721 5.240 1.00 56.73 O ATOM 307 H GLU A 357 -18.561 3.597 3.319 1.00 0.00 H ATOM 308 N CYS A 358 -20.686 4.551 0.857 1.00 18.67 N ATOM 309 CA CYS A 358 -21.487 5.226 -0.130 1.00 17.52 C ATOM 310 C CYS A 358 -20.815 5.672 -1.438 1.00 20.84 C ATOM 311 O CYS A 358 -21.420 6.163 -2.422 1.00 24.62 O ATOM 312 CB CYS A 358 -22.086 6.447 0.609 1.00 18.63 C ATOM 313 SG CYS A 358 -23.330 5.984 1.879 1.00 20.18 S ATOM 314 H CYS A 358 -20.380 5.034 1.725 1.00 0.00 H ATOM 315 N THR A 359 -19.511 5.644 -1.443 1.00 18.13 N ATOM 316 CA THR A 359 -18.757 6.140 -2.554 1.00 17.77 C ATOM 317 C THR A 359 -18.382 5.050 -3.522 1.00 20.82 C ATOM 318 O THR A 359 -18.042 5.326 -4.651 1.00 20.54 O ATOM 319 CB THR A 359 -17.441 6.786 -2.145 1.00 19.04 C ATOM 320 OG1 THR A 359 -16.568 5.810 -1.540 1.00 20.41 O ATOM 321 CG2 THR A 359 -17.770 7.987 -1.102 1.00 22.89 C ATOM 322 HG1 THR A 359 -17.005 5.431 -0.737 1.00 0.00 H ATOM 323 H THR A 359 -19.008 5.253 -0.621 1.00 0.00 H ATOM 324 N GLY A 360 -18.375 3.791 -3.059 1.00 17.68 N ATOM 325 CA GLY A 360 -17.814 2.717 -3.821 1.00 17.51 C ATOM 326 C GLY A 360 -16.340 2.504 -3.735 1.00 15.15 C ATOM 327 O GLY A 360 -15.824 1.551 -4.306 1.00 17.84 O ATOM 328 H GLY A 360 -18.787 3.591 -2.125 1.00 0.00 H ATOM 329 N MET A 361 -15.674 3.278 -2.882 1.00 14.95 N ATOM 330 CA MET A 361 -14.264 3.116 -2.629 1.00 14.33 C ATOM 331 C MET A 361 -14.023 1.730 -1.909 1.00 14.81 C ATOM 332 O MET A 361 -14.693 1.407 -0.939 1.00 14.81 O ATOM 333 CB MET A 361 -13.784 4.240 -1.745 1.00 16.77 C ATOM 334 CG MET A 361 -12.295 4.205 -1.592 1.00 16.31 C ATOM 335 SD MET A 361 -11.681 5.651 -0.673 1.00 21.68 S ATOM 336 CE MET A 361 -12.180 6.970 -1.881 1.00 22.22 C ATOM 337 H MET A 361 -16.190 4.028 -2.379 1.00 0.00 H ATOM 338 N THR A 362 -13.009 0.990 -2.336 1.00 15.05 N ATOM 339 CA THR A 362 -12.614 -0.227 -1.673 1.00 16.29 C ATOM 340 C THR A 362 -11.965 0.065 -0.325 1.00 15.32 C ATOM 341 O THR A 362 -11.520 1.205 -0.082 1.00 14.88 O ATOM 342 CB THR A 362 -11.672 -1.091 -2.533 1.00 16.92 C ATOM 343 OG1 THR A 362 -10.485 -0.294 -2.766 1.00 16.02 O ATOM 344 CG2 THR A 362 -12.248 -1.493 -3.857 1.00 17.47 C ATOM 345 HG1 THR A 362 -9.846 -0.810 -3.318 1.00 0.00 H ATOM 346 H THR A 362 -12.481 1.298 -3.177 1.00 0.00 H ATOM 347 N GLU A 363 -11.941 -0.970 0.521 1.00 16.44 N ATOM 348 CA GLU A 363 -11.281 -0.911 1.806 1.00 18.22 C ATOM 349 C GLU A 363 -9.767 -0.680 1.530 1.00 15.76 C ATOM 350 O GLU A 363 -9.127 0.136 2.225 1.00 18.56 O ATOM 351 CB GLU A 363 -11.521 -2.205 2.632 1.00 19.97 C ATOM 352 CG GLU A 363 -12.982 -2.252 3.062 1.00 26.07 C ATOM 353 CD GLU A 363 -13.318 -3.547 3.748 1.00 33.27 C ATOM 354 OE1 GLU A 363 -12.857 -3.622 4.886 1.00 34.35 O ATOM 355 OE2 GLU A 363 -14.040 -4.402 3.163 1.00 34.74 O ATOM 356 H GLU A 363 -12.416 -1.853 0.244 1.00 0.00 H ATOM 357 N SER A 364 -9.253 -1.254 0.423 1.00 17.13 N ATOM 358 CA SER A 364 -7.847 -1.148 0.101 1.00 20.38 C ATOM 359 C SER A 364 -7.455 0.274 -0.260 1.00 19.22 C ATOM 360 O SER A 364 -6.552 0.897 0.263 1.00 21.31 O ATOM 361 CB SER A 364 -7.622 -2.013 -1.195 1.00 22.73 C ATOM 362 OG SER A 364 -8.137 -3.327 -0.887 1.00 33.32 O ATOM 363 HG SER A 364 -8.021 -3.918 -1.673 1.00 0.00 H ATOM 364 H SER A 364 -9.882 -1.785 -0.213 1.00 0.00 H ATOM 365 N ALA A 365 -8.239 0.868 -1.166 1.00 18.58 N ATOM 366 CA ALA A 365 -8.053 2.264 -1.536 1.00 18.48 C ATOM 367 C ALA A 365 -8.191 3.240 -0.403 1.00 19.14 C ATOM 368 O ALA A 365 -7.455 4.219 -0.311 1.00 19.21 O ATOM 369 CB ALA A 365 -8.989 2.692 -2.680 1.00 20.62 C ATOM 370 H ALA A 365 -8.999 0.320 -1.617 1.00 0.00 H ATOM 371 N TYR A 366 -9.181 3.031 0.460 1.00 18.01 N ATOM 372 CA TYR A 366 -9.347 3.885 1.627 1.00 16.72 C ATOM 373 C TYR A 366 -8.089 3.865 2.499 1.00 20.34 C ATOM 374 O TYR A 366 -7.604 4.894 2.914 1.00 21.31 O ATOM 375 CB TYR A 366 -10.594 3.373 2.380 1.00 19.67 C ATOM 376 CG TYR A 366 -10.871 4.137 3.677 1.00 20.89 C ATOM 377 CD1 TYR A 366 -11.572 5.283 3.594 1.00 21.39 C ATOM 378 CD2 TYR A 366 -10.447 3.649 4.875 1.00 25.49 C ATOM 379 CE1 TYR A 366 -11.856 6.023 4.724 1.00 24.28 C ATOM 380 CE2 TYR A 366 -10.700 4.392 6.038 1.00 26.19 C ATOM 381 CZ TYR A 366 -11.394 5.567 5.897 1.00 25.70 C ATOM 382 OH TYR A 366 -11.723 6.272 7.047 1.00 37.46 O ATOM 383 HH TYR A 366 -12.218 7.093 6.799 1.00 0.00 H ATOM 384 H TYR A 366 -9.845 2.247 0.299 1.00 0.00 H ATOM 385 N GLY A 367 -7.555 2.689 2.743 1.00 18.96 N ATOM 386 CA GLY A 367 -6.356 2.562 3.560 1.00 18.33 C ATOM 387 C GLY A 367 -5.197 3.257 2.954 1.00 20.45 C ATOM 388 O GLY A 367 -4.493 3.984 3.647 1.00 24.66 O ATOM 389 H GLY A 367 -7.996 1.835 2.346 1.00 0.00 H ATOM 390 N LEU A 368 -4.985 3.069 1.659 1.00 19.85 N ATOM 391 CA LEU A 368 -3.889 3.745 0.970 1.00 20.65 C ATOM 392 C LEU A 368 -4.038 5.235 0.775 1.00 25.26 C ATOM 393 O LEU A 368 -3.076 6.013 0.775 1.00 28.05 O ATOM 394 CB LEU A 368 -3.552 3.054 -0.349 1.00 21.04 C ATOM 395 CG LEU A 368 -3.065 1.588 -0.293 1.00 23.86 C ATOM 396 CD1 LEU A 368 -3.003 1.044 -1.672 1.00 23.57 C ATOM 397 CD2 LEU A 368 -1.628 1.505 0.270 1.00 28.55 C ATOM 398 H LEU A 368 -5.609 2.430 1.125 1.00 0.00 H ATOM 399 N LEU A 369 -5.264 5.655 0.530 1.00 21.44 N ATOM 400 CA LEU A 369 -5.509 7.076 0.243 1.00 23.74 C ATOM 401 C LEU A 369 -5.404 7.867 1.507 1.00 25.52 C ATOM 402 O LEU A 369 -4.844 8.981 1.512 1.00 30.67 O ATOM 403 CB LEU A 369 -6.876 7.239 -0.476 1.00 27.40 C ATOM 404 CG LEU A 369 -7.352 8.568 -0.940 1.00 33.71 C ATOM 405 CD1 LEU A 369 -6.410 9.118 -1.952 1.00 33.07 C ATOM 406 CD2 LEU A 369 -8.752 8.403 -1.567 1.00 36.01 C ATOM 407 H LEU A 369 -6.057 4.982 0.540 1.00 0.00 H ATOM 408 N THR A 370 -5.893 7.335 2.609 1.00 24.24 N ATOM 409 CA THR A 370 -6.053 8.129 3.805 1.00 28.25 C ATOM 410 C THR A 370 -4.710 8.284 4.545 1.00 32.12 C ATOM 411 O THR A 370 -4.586 9.198 5.341 1.00 36.42 O ATOM 412 CB THR A 370 -7.144 7.614 4.783 1.00 31.56 C ATOM 413 OG1 THR A 370 -6.880 6.261 5.223 1.00 29.90 O ATOM 414 CG2 THR A 370 -8.544 7.754 4.133 1.00 30.23 C ATOM 415 HG1 THR A 370 -6.858 5.658 4.438 1.00 0.00 H ATOM 416 H THR A 370 -6.167 6.332 2.618 1.00 0.00 H ATOM 417 N THR A 371 -3.780 7.387 4.271 1.00 35.44 N ATOM 418 CA THR A 371 -2.417 7.402 4.867 1.00 41.85 C ATOM 419 C THR A 371 -1.463 8.310 4.058 1.00 51.22 C ATOM 420 O THR A 371 -0.405 8.715 4.557 1.00 54.36 O ATOM 421 CB THR A 371 -1.780 5.971 5.080 1.00 42.24 C ATOM 422 OG1 THR A 371 -1.901 5.101 3.949 1.00 42.64 O ATOM 423 CG2 THR A 371 -2.451 5.234 6.277 1.00 43.99 C ATOM 424 HG1 THR A 371 -2.859 4.965 3.740 1.00 0.00 H ATOM 425 H THR A 371 -4.014 6.627 3.601 1.00 0.00 H ATOM 426 N GLU A 372 -1.862 8.661 2.836 1.00 43.28 N ATOM 427 CA GLU A 372 -1.009 9.382 1.895 1.00 46.62 C ATOM 428 C GLU A 372 -1.302 10.886 1.985 1.00 44.08 C ATOM 429 O GLU A 372 -2.141 11.416 1.283 1.00 46.29 O ATOM 430 CB GLU A 372 -1.189 8.847 0.460 1.00 40.99 C ATOM 431 CG GLU A 372 -0.370 9.591 -0.597 1.00 44.64 C ATOM 432 CD GLU A 372 1.124 9.643 -0.234 1.00 51.09 C ATOM 433 OE1 GLU A 372 1.789 8.599 -0.425 1.00 60.65 O ATOM 434 OE2 GLU A 372 1.628 10.715 0.217 1.00 53.82 O ATOM 435 H GLU A 372 -2.826 8.410 2.538 1.00 0.00 H ATOM 436 N ALA A 373 -0.542 11.549 2.850 1.00 45.76 N ATOM 437 CA ALA A 373 -0.650 12.964 3.131 1.00 49.63 C ATOM 438 C ALA A 373 -0.714 13.850 1.888 1.00 47.10 C ATOM 439 O ALA A 373 -1.362 14.901 1.911 1.00 52.79 O ATOM 440 CB ALA A 373 0.550 13.393 3.977 1.00 49.97 C ATOM 441 H ALA A 373 0.185 11.011 3.363 1.00 0.00 H ATOM 442 N SER A 374 -0.047 13.452 0.814 1.00 41.18 N ATOM 443 CA SER A 374 -0.074 14.269 -0.380 1.00 45.69 C ATOM 444 C SER A 374 -1.328 14.144 -1.206 1.00 44.62 C ATOM 445 O SER A 374 -1.602 14.976 -2.045 1.00 44.07 O ATOM 446 CB SER A 374 1.135 13.974 -1.251 1.00 52.32 C ATOM 447 OG SER A 374 2.275 14.411 -0.541 1.00 62.29 O ATOM 448 HG SER A 374 3.086 14.234 -1.080 1.00 0.00 H ATOM 449 H SER A 374 0.490 12.562 0.829 1.00 0.00 H ATOM 450 N ALA A 375 -2.121 13.115 -0.964 1.00 42.46 N ATOM 451 CA ALA A 375 -3.241 12.868 -1.847 1.00 32.65 C ATOM 452 C ALA A 375 -4.512 13.388 -1.236 1.00 32.09 C ATOM 453 O ALA A 375 -4.673 13.404 -0.031 1.00 35.60 O ATOM 454 CB ALA A 375 -3.334 11.398 -2.132 1.00 32.89 C ATOM 455 H ALA A 375 -1.943 12.492 -0.151 1.00 0.00 H ATOM 456 N VAL A 376 -5.415 13.850 -2.079 1.00 29.17 N ATOM 457 CA VAL A 376 -6.763 14.196 -1.602 1.00 30.30 C ATOM 458 C VAL A 376 -7.790 13.524 -2.505 1.00 26.92 C ATOM 459 O VAL A 376 -7.526 13.136 -3.663 1.00 24.91 O ATOM 460 CB VAL A 376 -7.024 15.697 -1.554 1.00 29.48 C ATOM 461 CG1 VAL A 376 -6.165 16.354 -0.464 1.00 35.09 C ATOM 462 CG2 VAL A 376 -6.831 16.358 -2.902 1.00 29.73 C ATOM 463 H VAL A 376 -5.174 13.970 -3.083 1.00 0.00 H ATOM 464 N TRP A 377 -8.993 13.452 -1.955 1.00 23.85 N ATOM 465 CA TRP A 377 -10.079 12.785 -2.641 1.00 21.12 C ATOM 466 C TRP A 377 -11.072 13.824 -3.138 1.00 20.86 C ATOM 467 O TRP A 377 -11.275 14.833 -2.463 1.00 22.23 O ATOM 468 CB TRP A 377 -10.722 11.785 -1.659 1.00 18.94 C ATOM 469 CG TRP A 377 -11.869 11.105 -2.237 1.00 20.26 C ATOM 470 CD1 TRP A 377 -11.852 10.127 -3.175 1.00 20.10 C ATOM 471 CD2 TRP A 377 -13.232 11.311 -1.883 1.00 16.87 C ATOM 472 NE1 TRP A 377 -13.138 9.741 -3.505 1.00 19.13 N ATOM 473 CE2 TRP A 377 -14.005 10.455 -2.707 1.00 16.61 C ATOM 474 CE3 TRP A 377 -13.905 12.169 -0.968 1.00 17.90 C ATOM 475 CZ2 TRP A 377 -15.419 10.403 -2.617 1.00 16.58 C ATOM 476 CZ3 TRP A 377 -15.253 12.124 -0.894 1.00 18.89 C ATOM 477 CH2 TRP A 377 -16.022 11.255 -1.731 1.00 19.86 C ATOM 478 HE1 TRP A 377 -13.403 9.039 -4.225 1.00 0.00 H ATOM 479 H TRP A 377 -9.159 13.879 -1.021 1.00 0.00 H ATOM 480 N ALA A 378 -11.593 13.584 -4.327 1.00 20.79 N ATOM 481 CA ALA A 378 -12.660 14.352 -4.914 1.00 20.68 C ATOM 482 C ALA A 378 -13.879 13.488 -5.099 1.00 20.95 C ATOM 483 O ALA A 378 -13.794 12.383 -5.677 1.00 20.70 O ATOM 484 CB ALA A 378 -12.208 14.864 -6.257 1.00 23.74 C ATOM 485 H ALA A 378 -11.208 12.789 -4.875 1.00 0.00 H ATOM 486 N CYS A 379 -15.029 13.982 -4.635 1.00 20.53 N ATOM 487 CA CYS A 379 -16.279 13.316 -4.864 1.00 20.99 C ATOM 488 C CYS A 379 -16.755 13.441 -6.285 1.00 21.92 C ATOM 489 O CYS A 379 -16.163 14.232 -7.063 1.00 24.48 O ATOM 490 CB CYS A 379 -17.344 13.741 -3.869 1.00 23.40 C ATOM 491 SG CYS A 379 -18.090 15.348 -4.357 1.00 24.34 S ATOM 492 H CYS A 379 -15.019 14.871 -4.095 1.00 0.00 H ATOM 493 N ASP A 380 -17.743 12.606 -6.635 1.00 26.41 N ATOM 494 CA ASP A 380 -18.256 12.563 -8.045 1.00 30.45 C ATOM 495 C ASP A 380 -18.791 13.920 -8.543 1.00 35.85 C ATOM 496 O ASP A 380 -18.832 14.163 -9.741 1.00 36.83 O ATOM 497 CB ASP A 380 -19.333 11.500 -8.194 1.00 38.13 C ATOM 498 CG ASP A 380 -18.771 10.078 -8.207 1.00 47.02 C ATOM 499 OD1 ASP A 380 -17.499 9.826 -8.332 1.00 41.13 O ATOM 500 OD2 ASP A 380 -19.634 9.192 -8.084 1.00 51.44 O ATOM 501 H ASP A 380 -18.161 11.978 -5.919 1.00 0.00 H ATOM 502 N LEU A 381 -19.153 14.812 -7.623 1.00 36.86 N ATOM 503 CA LEU A 381 -19.590 16.138 -7.996 1.00 31.51 C ATOM 504 C LEU A 381 -18.464 17.101 -8.164 1.00 37.14 C ATOM 505 O LEU A 381 -18.559 17.976 -8.979 1.00 38.52 O ATOM 506 CB LEU A 381 -20.623 16.619 -7.000 1.00 35.08 C ATOM 507 CG LEU A 381 -21.888 15.756 -6.950 1.00 36.54 C ATOM 508 CD1 LEU A 381 -22.898 16.465 -6.049 1.00 36.15 C ATOM 509 CD2 LEU A 381 -22.480 15.563 -8.346 1.00 37.89 C ATOM 510 H LEU A 381 -19.121 14.549 -6.617 1.00 0.00 H ATOM 511 N CYS A 382 -17.338 16.915 -7.500 1.00 31.98 N ATOM 512 CA CYS A 382 -16.271 17.893 -7.585 1.00 35.13 C ATOM 513 C CYS A 382 -15.210 17.560 -8.684 1.00 36.27 C ATOM 514 O CYS A 382 -15.367 16.572 -9.428 1.00 50.17 O ATOM 515 CB CYS A 382 -15.670 18.048 -6.229 1.00 34.28 C ATOM 516 SG CYS A 382 -16.883 18.796 -5.097 1.00 30.78 S ATOM 517 H CYS A 382 -17.216 16.064 -6.914 1.00 0.00 H TER 518 CYS A 382 ATOM 519 N VAL A1235 0.089 18.507 -4.142 1.00 50.85 N ATOM 520 CA VAL A1235 -1.264 17.850 -3.831 1.00 48.22 C ATOM 521 C VAL A1235 -1.896 17.149 -5.048 1.00 43.74 C ATOM 522 O VAL A1235 -2.126 17.751 -6.080 1.00 44.08 O ATOM 523 CB VAL A1235 -2.257 18.875 -3.196 1.00 55.99 C ATOM 524 CG1 VAL A1235 -2.496 20.066 -4.136 1.00 59.90 C ATOM 525 CG2 VAL A1235 -3.575 18.207 -2.782 1.00 49.35 C ATOM 526 HN3 VAL A1235 -0.037 19.223 -4.886 1.00 0.00 H ATOM 527 HN2 VAL A1235 0.759 17.781 -4.468 1.00 0.00 H ATOM 528 HN1 VAL A1235 0.459 18.960 -3.282 1.00 0.00 H ATOM 529 N TYR A1236 -2.175 15.851 -4.905 1.00 35.35 N ATOM 530 CA TYR A1236 -2.555 15.000 -6.009 1.00 32.45 C ATOM 531 C TYR A1236 -3.993 14.513 -5.731 1.00 25.36 C ATOM 532 O TYR A1236 -4.218 14.000 -4.630 1.00 27.56 O ATOM 533 CB TYR A1236 -1.638 13.769 -5.996 1.00 38.62 C ATOM 534 CG TYR A1236 -0.146 14.116 -5.912 1.00 43.37 C ATOM 535 CD1 TYR A1236 0.481 14.289 -4.673 1.00 46.94 C ATOM 536 CD2 TYR A1236 0.605 14.297 -7.071 1.00 49.12 C ATOM 537 CE1 TYR A1236 1.845 14.619 -4.591 1.00 56.89 C ATOM 538 CE2 TYR A1236 1.954 14.625 -7.001 1.00 47.78 C ATOM 539 CZ TYR A1236 2.579 14.794 -5.776 1.00 47.94 C ATOM 540 OH TYR A1236 3.958 15.114 -5.684 1.00 53.97 O ATOM 541 HH TYR A1236 4.215 15.192 -4.731 1.00 0.00 H ATOM 542 H TYR A1236 -2.116 15.433 -3.954 1.00 0.00 H ATOM 543 N VAL A1237 -4.884 14.755 -6.674 1.00 26.98 N ATOM 544 CA VAL A1237 -6.349 14.494 -6.536 1.00 31.57 C ATOM 545 C VAL A1237 -6.763 13.134 -7.088 1.00 30.27 C ATOM 546 O VAL A1237 -6.339 12.699 -8.179 1.00 32.41 O ATOM 547 CB VAL A1237 -7.233 15.621 -7.149 1.00 33.47 C ATOM 548 CG1 VAL A1237 -8.728 15.284 -7.099 1.00 34.63 C ATOM 549 CG2 VAL A1237 -6.906 16.998 -6.554 1.00 35.80 C ATOM 550 H VAL A1237 -4.544 15.154 -7.572 1.00 0.00 H ATOM 551 N PHE A1238 -7.551 12.405 -6.315 1.00 25.04 N ATOM 552 CA PHE A1238 -8.108 11.156 -6.787 1.00 21.78 C ATOM 553 C PHE A1238 -9.598 11.114 -6.673 1.00 19.16 C ATOM 554 O PHE A1238 -10.036 11.452 -5.622 1.00 23.11 O ATOM 555 CB PHE A1238 -7.607 10.016 -5.911 1.00 20.67 C ATOM 556 CG PHE A1238 -6.135 9.739 -6.080 1.00 23.50 C ATOM 557 CD1 PHE A1238 -5.233 10.571 -5.483 1.00 26.80 C ATOM 558 CD2 PHE A1238 -5.712 8.672 -6.841 1.00 25.49 C ATOM 559 CE1 PHE A1238 -3.858 10.350 -5.636 1.00 31.61 C ATOM 560 CE2 PHE A1238 -4.355 8.453 -7.026 1.00 27.81 C ATOM 561 CZ PHE A1238 -3.435 9.312 -6.408 1.00 28.10 C ATOM 562 H PHE A1238 -7.773 12.735 -5.354 1.00 0.00 H ATOM 563 N THR A1239 -10.307 10.687 -7.702 1.00 19.65 N ATOM 564 CA THR A1239 -11.667 10.293 -7.647 1.00 21.63 C ATOM 565 C THR A1239 -11.684 8.881 -7.057 1.00 17.57 C ATOM 566 O THR A1239 -10.603 8.256 -6.907 1.00 18.84 O ATOM 567 CB THR A1239 -12.255 10.205 -9.038 1.00 23.75 C ATOM 568 OG1 THR A1239 -11.508 9.264 -9.831 1.00 25.00 O ATOM 569 CG2 THR A1239 -12.161 11.577 -9.691 1.00 31.95 C ATOM 570 HG1 THR A1239 -11.901 9.214 -10.738 1.00 0.00 H ATOM 571 H THR A1239 -9.830 10.636 -8.625 1.00 0.00 H ATOM 572 N THR A1240 -12.891 8.446 -6.733 1.00 18.24 N ATOM 573 CA THR A1240 -13.062 7.068 -6.221 1.00 18.70 C ATOM 574 C THR A1240 -12.497 6.047 -7.210 1.00 18.44 C ATOM 575 O THR A1240 -11.746 5.120 -6.872 1.00 18.49 O ATOM 576 CB THR A1240 -14.511 6.801 -5.876 1.00 19.92 C ATOM 577 OG1 THR A1240 -14.864 7.724 -4.869 1.00 22.18 O ATOM 578 CG2 THR A1240 -14.679 5.338 -5.419 1.00 18.53 C ATOM 579 HG1 THR A1240 -14.747 8.645 -5.212 1.00 0.00 H ATOM 580 H THR A1240 -13.716 9.070 -6.838 1.00 0.00 H ATOM 581 N HIS A1241 -12.919 6.153 -8.449 1.00 19.40 N ATOM 582 CA HIS A1241 -12.529 5.143 -9.371 1.00 21.14 C ATOM 583 C HIS A1241 -11.059 5.131 -9.603 1.00 20.59 C ATOM 584 O HIS A1241 -10.441 4.037 -9.684 1.00 20.69 O ATOM 585 CB HIS A1241 -13.288 5.286 -10.674 1.00 23.02 C ATOM 586 CG HIS A1241 -14.713 4.957 -10.518 1.00 26.13 C ATOM 587 ND1 HIS A1241 -15.666 5.236 -11.463 1.00 33.30 N ATOM 588 CD2 HIS A1241 -15.358 4.363 -9.481 1.00 28.82 C ATOM 589 CE1 HIS A1241 -16.839 4.825 -11.023 1.00 34.70 C ATOM 590 NE2 HIS A1241 -16.685 4.316 -9.817 1.00 39.08 N ATOM 591 H HIS A1241 -13.519 6.949 -8.746 1.00 0.00 H ATOM 592 N LEU A1242 -10.452 6.311 -9.673 1.00 21.35 N ATOM 593 CA LEU A1242 -8.996 6.367 -9.746 1.00 21.87 C ATOM 594 C LEU A1242 -8.288 5.806 -8.553 1.00 20.72 C ATOM 595 O LEU A1242 -7.298 5.058 -8.678 1.00 22.05 O ATOM 596 CB LEU A1242 -8.598 7.836 -9.910 1.00 23.30 C ATOM 597 CG LEU A1242 -7.237 8.025 -10.471 1.00 27.92 C ATOM 598 CD1 LEU A1242 -6.969 7.262 -11.768 1.00 29.22 C ATOM 599 CD2 LEU A1242 -7.099 9.541 -10.740 1.00 30.22 C ATOM 600 H LEU A1242 -11.011 7.188 -9.676 1.00 0.00 H ATOM 601 N ALA A1243 -8.759 6.115 -7.341 1.00 16.05 N ATOM 602 CA ALA A1243 -8.151 5.583 -6.109 1.00 15.69 C ATOM 603 C ALA A1243 -8.252 4.044 -6.129 1.00 16.63 C ATOM 604 O ALA A1243 -7.291 3.299 -5.763 1.00 15.62 O ATOM 605 CB ALA A1243 -8.756 6.138 -4.876 1.00 16.14 C ATOM 606 H ALA A1243 -9.579 6.750 -7.265 1.00 0.00 H ATOM 607 N ASN A1244 -9.439 3.561 -6.539 1.00 15.41 N ATOM 608 CA ASN A1244 -9.657 2.072 -6.596 1.00 15.65 C ATOM 609 C ASN A1244 -8.708 1.400 -7.535 1.00 16.46 C ATOM 610 O ASN A1244 -8.139 0.341 -7.212 1.00 17.75 O ATOM 611 CB ASN A1244 -11.105 1.724 -6.976 1.00 16.75 C ATOM 612 CG ASN A1244 -12.080 1.900 -5.806 1.00 15.15 C ATOM 613 OD1 ASN A1244 -11.710 2.203 -4.663 1.00 15.34 O ATOM 614 ND2 ASN A1244 -13.331 1.658 -6.061 1.00 15.54 N ATOM 615 HD22 ASN A1244 -13.626 1.405 -7.026 1.00 0.00 H ATOM 616 HD21 ASN A1244 -14.038 1.717 -5.300 1.00 0.00 H ATOM 617 H ASN A1244 -10.202 4.212 -6.815 1.00 0.00 H ATOM 618 N THR A1245 -8.598 1.976 -8.740 1.00 17.07 N ATOM 619 CA THR A1245 -7.682 1.427 -9.740 1.00 18.86 C ATOM 620 C THR A1245 -6.225 1.521 -9.304 1.00 18.63 C ATOM 621 O THR A1245 -5.460 0.545 -9.436 1.00 22.66 O ATOM 622 CB THR A1245 -7.883 2.224 -11.057 1.00 22.27 C ATOM 623 OG1 THR A1245 -9.231 1.928 -11.468 1.00 28.15 O ATOM 624 CG2 THR A1245 -6.869 1.714 -12.050 1.00 30.93 C ATOM 625 HG1 THR A1245 -9.861 2.220 -10.763 1.00 0.00 H ATOM 626 H THR A1245 -9.166 2.817 -8.965 1.00 0.00 H ATOM 627 N ALA A1246 -5.775 2.652 -8.703 1.00 17.94 N ATOM 628 CA ALA A1246 -4.471 2.768 -8.223 1.00 17.18 C ATOM 629 C ALA A1246 -4.131 1.776 -7.111 1.00 19.54 C ATOM 630 O ALA A1246 -2.999 1.156 -7.110 1.00 20.63 O ATOM 631 CB ALA A1246 -4.205 4.237 -7.785 1.00 21.81 C ATOM 632 H ALA A1246 -6.424 3.458 -8.597 1.00 0.00 H ATOM 633 N ALA A1247 -5.023 1.568 -6.127 1.00 19.09 N ATOM 634 CA ALA A1247 -4.723 0.669 -5.040 1.00 17.67 C ATOM 635 C ALA A1247 -4.595 -0.770 -5.576 1.00 18.58 C ATOM 636 O ALA A1247 -3.775 -1.545 -5.072 1.00 20.28 O ATOM 637 CB ALA A1247 -5.845 0.753 -4.000 1.00 17.09 C ATOM 638 H ALA A1247 -5.939 2.060 -6.150 1.00 0.00 H ATOM 639 N GLU A1248 -5.427 -1.147 -6.550 1.00 18.90 N ATOM 640 CA GLU A1248 -5.378 -2.508 -7.116 1.00 21.21 C ATOM 641 C GLU A1248 -4.029 -2.709 -7.726 1.00 20.90 C ATOM 642 O GLU A1248 -3.332 -3.718 -7.473 1.00 23.48 O ATOM 643 CB GLU A1248 -6.516 -2.756 -8.141 1.00 25.35 C ATOM 644 CG GLU A1248 -6.424 -4.195 -8.663 1.00 30.24 C ATOM 645 CD GLU A1248 -7.694 -4.771 -9.287 1.00 34.29 C ATOM 646 OE1 GLU A1248 -8.113 -4.107 -10.260 1.00 30.92 O ATOM 647 OE2 GLU A1248 -8.232 -5.857 -8.813 1.00 33.60 O ATOM 648 H GLU A1248 -6.123 -0.467 -6.917 1.00 0.00 H ATOM 649 N ALA A1249 -3.570 -1.715 -8.487 1.00 19.85 N ATOM 650 CA ALA A1249 -2.198 -1.757 -9.098 1.00 22.64 C ATOM 651 C ALA A1249 -1.117 -1.867 -8.068 1.00 23.72 C ATOM 652 O ALA A1249 -0.204 -2.676 -8.238 1.00 24.48 O ATOM 653 CB ALA A1249 -1.979 -0.489 -9.899 1.00 24.63 C ATOM 654 H ALA A1249 -4.177 -0.889 -8.662 1.00 0.00 H ATOM 655 N VAL A1250 -1.181 -1.084 -6.975 1.00 22.15 N ATOM 656 CA VAL A1250 -0.210 -1.158 -5.831 1.00 24.42 C ATOM 657 C VAL A1250 -0.166 -2.540 -5.232 1.00 27.99 C ATOM 658 O VAL A1250 0.881 -3.159 -5.074 1.00 26.08 O ATOM 659 CB VAL A1250 -0.442 -0.096 -4.763 1.00 25.36 C ATOM 660 CG1 VAL A1250 0.521 -0.307 -3.607 1.00 27.34 C ATOM 661 CG2 VAL A1250 -0.188 1.304 -5.338 1.00 24.92 C ATOM 662 H VAL A1250 -1.949 -0.385 -6.919 1.00 0.00 H ATOM 663 N LEU A1251 -1.338 -3.086 -5.009 1.00 24.22 N ATOM 664 CA LEU A1251 -1.383 -4.386 -4.317 1.00 25.40 C ATOM 665 C LEU A1251 -1.003 -5.565 -5.214 1.00 24.38 C ATOM 666 O LEU A1251 -0.665 -6.638 -4.665 1.00 25.93 O ATOM 667 CB LEU A1251 -2.728 -4.563 -3.709 1.00 26.79 C ATOM 668 CG LEU A1251 -2.880 -3.557 -2.545 1.00 30.92 C ATOM 669 CD1 LEU A1251 -4.318 -3.750 -2.140 1.00 32.65 C ATOM 670 CD2 LEU A1251 -1.942 -3.708 -1.325 1.00 33.16 C ATOM 671 H LEU A1251 -2.213 -2.613 -5.313 1.00 0.00 H ATOM 672 N GLN A1252 -1.143 -5.411 -6.513 1.00 23.46 N ATOM 673 CA GLN A1252 -0.707 -6.412 -7.454 1.00 28.67 C ATOM 674 C GLN A1252 0.799 -6.263 -7.691 1.00 30.90 C ATOM 675 O GLN A1252 1.404 -7.068 -8.424 1.00 35.30 O ATOM 676 CB GLN A1252 -1.464 -6.272 -8.764 1.00 28.09 C ATOM 677 CG GLN A1252 -2.927 -6.711 -8.699 1.00 33.37 C ATOM 678 CD GLN A1252 -3.636 -6.390 -9.995 1.00 45.46 C ATOM 679 OE1 GLN A1252 -3.110 -5.617 -10.804 1.00 51.85 O ATOM 680 NE2 GLN A1252 -4.823 -6.968 -10.216 1.00 55.69 N ATOM 681 HE22 GLN A1252 -5.228 -7.612 -9.507 1.00 0.00 H ATOM 682 HE21 GLN A1252 -5.340 -6.773 -11.097 1.00 0.00 H ATOM 683 H GLN A1252 -1.582 -4.539 -6.872 1.00 0.00 H ATOM 684 N GLY A1253 1.425 -5.255 -7.111 1.00 29.01 N ATOM 685 CA GLY A1253 2.871 -5.048 -7.255 1.00 29.16 C ATOM 686 C GLY A1253 3.231 -4.363 -8.568 1.00 29.37 C ATOM 687 O GLY A1253 4.391 -4.403 -8.986 1.00 34.70 O ATOM 688 H GLY A1253 0.876 -4.587 -6.534 1.00 0.00 H ATOM 689 N ARG A1254 2.267 -3.738 -9.209 1.00 28.52 N ATOM 690 CA ARG A1254 2.450 -3.066 -10.495 1.00 31.98 C ATOM 691 C ARG A1254 2.754 -1.555 -10.384 1.00 36.96 C ATOM 692 O ARG A1254 3.174 -0.932 -11.360 1.00 36.28 O ATOM 693 CB ARG A1254 1.243 -3.276 -11.383 1.00 35.30 C ATOM 694 CG ARG A1254 0.916 -4.712 -11.610 1.00 38.08 C ATOM 695 CD ARG A1254 -0.065 -4.952 -12.751 1.00 41.88 C ATOM 696 NE ARG A1254 -1.434 -4.577 -12.372 1.00 48.89 N ATOM 697 CZ ARG A1254 -2.033 -3.384 -12.584 1.00 49.75 C ATOM 698 NH1 ARG A1254 -1.405 -2.387 -13.246 1.00 52.18 N ATOM 699 NH2 ARG A1254 -3.326 -3.215 -12.167 1.00 43.20 N ATOM 700 HE ARG A1254 -2.001 -5.304 -11.891 1.00 0.00 H ATOM 701 HH12 ARG A1254 -1.887 -1.478 -13.396 1.00 0.00 H ATOM 702 HH11 ARG A1254 -0.439 -2.529 -13.605 1.00 0.00 H ATOM 703 HH22 ARG A1254 -3.807 -2.306 -12.320 1.00 0.00 H ATOM 704 HH21 ARG A1254 -3.827 -3.996 -11.698 1.00 0.00 H ATOM 705 H ARG A1254 1.321 -3.721 -8.777 1.00 0.00 H ATOM 706 N ALA A1255 2.602 -0.969 -9.218 1.00 29.62 N ATOM 707 CA ALA A1255 2.926 0.413 -9.002 1.00 32.37 C ATOM 708 C ALA A1255 3.579 0.570 -7.673 1.00 33.45 C ATOM 709 O ALA A1255 3.223 -0.097 -6.695 1.00 32.49 O ATOM 710 CB ALA A1255 1.643 1.247 -9.023 1.00 34.23 C ATOM 711 H ALA A1255 2.233 -1.527 -8.422 1.00 0.00 H ATOM 712 N ASP A1256 4.455 1.543 -7.600 1.00 32.43 N ATOM 713 CA ASP A1256 5.133 1.887 -6.356 1.00 35.30 C ATOM 714 C ASP A1256 4.308 2.668 -5.315 1.00 33.73 C ATOM 715 O ASP A1256 4.607 2.569 -4.122 1.00 31.86 O ATOM 716 CB ASP A1256 6.398 2.668 -6.694 1.00 47.05 C ATOM 717 CG ASP A1256 7.498 1.756 -7.243 1.00 62.13 C ATOM 718 OD1 ASP A1256 7.168 0.715 -7.896 1.00 61.07 O ATOM 719 OD2 ASP A1256 8.689 2.063 -6.989 1.00 71.68 O ATOM 720 H ASP A1256 4.674 2.088 -8.459 1.00 0.00 H ATOM 721 N SER A1257 3.328 3.491 -5.715 1.00 29.87 N ATOM 722 CA SER A1257 2.344 4.030 -4.762 1.00 27.55 C ATOM 723 C SER A1257 1.202 4.459 -5.562 1.00 24.18 C ATOM 724 O SER A1257 1.244 4.470 -6.777 1.00 25.45 O ATOM 725 CB SER A1257 2.880 5.191 -3.920 1.00 37.97 C ATOM 726 OG SER A1257 3.055 6.360 -4.703 1.00 41.10 O ATOM 727 HG SER A1257 3.402 7.090 -4.131 1.00 0.00 H ATOM 728 H SER A1257 3.262 3.754 -6.719 1.00 0.00 H ATOM 729 N ILE A1258 0.165 4.858 -4.881 1.00 23.96 N ATOM 730 CA ILE A1258 -0.970 5.264 -5.623 1.00 24.26 C ATOM 731 C ILE A1258 -0.712 6.624 -6.305 1.00 24.88 C ATOM 732 O ILE A1258 -1.345 6.897 -7.301 1.00 25.37 O ATOM 733 CB ILE A1258 -2.198 5.411 -4.749 1.00 26.36 C ATOM 734 CG1 ILE A1258 -1.927 6.384 -3.596 1.00 28.41 C ATOM 735 CG2 ILE A1258 -2.710 4.020 -4.319 1.00 29.22 C ATOM 736 CD1 ILE A1258 -3.188 6.991 -2.984 1.00 37.02 C ATOM 737 H ILE A1258 0.171 4.877 -3.841 1.00 0.00 H ATOM 738 N LEU A1259 0.272 7.369 -5.785 1.00 30.64 N ATOM 739 CA LEU A1259 0.579 8.742 -6.330 1.00 30.48 C ATOM 740 C LEU A1259 0.934 8.684 -7.774 1.00 32.87 C ATOM 741 O LEU A1259 0.717 9.681 -8.502 1.00 40.11 O ATOM 742 CB LEU A1259 1.663 9.479 -5.540 1.00 34.15 C ATOM 743 CG LEU A1259 1.338 9.780 -4.074 1.00 39.78 C ATOM 744 CD1 LEU A1259 2.407 10.667 -3.423 1.00 39.67 C ATOM 745 CD2 LEU A1259 -0.066 10.412 -3.937 1.00 39.85 C ATOM 746 H LEU A1259 0.833 6.995 -4.993 1.00 0.00 H ATOM 747 N ALA A1260 1.408 7.518 -8.239 1.00 32.15 N ATOM 748 CA ALA A1260 1.752 7.314 -9.616 1.00 38.63 C ATOM 749 C ALA A1260 0.548 7.420 -10.542 1.00 44.29 C ATOM 750 O ALA A1260 0.708 7.577 -11.772 1.00 40.77 O ATOM 751 CB ALA A1260 2.392 5.954 -9.813 1.00 37.92 C ATOM 752 H ALA A1260 1.531 6.729 -7.573 1.00 0.00 H ATOM 753 N TYR A1261 -0.671 7.294 -9.986 1.00 34.76 N ATOM 754 CA TYR A1261 -1.791 7.188 -10.844 1.00 32.92 C ATOM 755 C TYR A1261 -2.477 8.545 -11.056 1.00 36.30 C ATOM 756 O TYR A1261 -3.404 8.608 -11.864 1.00 33.97 O ATOM 757 CB TYR A1261 -2.766 6.110 -10.314 1.00 36.35 C ATOM 758 CG TYR A1261 -2.574 4.765 -10.988 1.00 37.27 C ATOM 759 CD1 TYR A1261 -1.480 3.929 -10.673 1.00 44.43 C ATOM 760 CD2 TYR A1261 -3.508 4.320 -11.923 1.00 47.93 C ATOM 761 CE1 TYR A1261 -1.316 2.691 -11.310 1.00 44.65 C ATOM 762 CE2 TYR A1261 -3.367 3.096 -12.557 1.00 53.29 C ATOM 763 CZ TYR A1261 -2.276 2.277 -12.257 1.00 47.25 C ATOM 764 OH TYR A1261 -2.228 1.038 -12.938 1.00 49.68 O ATOM 765 HH TYR A1261 -1.421 0.538 -12.655 1.00 0.00 H ATOM 766 H TYR A1261 -0.787 7.275 -8.953 1.00 0.00 H ATOM 767 N HIS A1262 -1.970 9.619 -10.422 1.00 33.13 N ATOM 768 CA HIS A1262 -2.655 10.885 -10.375 1.00 35.57 C ATOM 769 C HIS A1262 -2.970 11.364 -11.832 1.00 32.41 C ATOM 770 O HIS A1262 -3.824 12.215 -12.036 1.00 43.60 O ATOM 771 CB HIS A1262 -1.800 11.901 -9.607 1.00 36.62 C ATOM 772 CG HIS A1262 -0.676 12.438 -10.444 1.00 34.63 C ATOM 773 ND1 HIS A1262 0.604 11.919 -10.410 1.00 32.30 N ATOM 774 CD2 HIS A1262 -0.668 13.414 -11.386 1.00 31.61 C ATOM 775 CE1 HIS A1262 1.362 12.578 -11.272 1.00 31.69 C ATOM 776 NE2 HIS A1262 0.593 13.443 -11.922 1.00 34.22 N ATOM 777 H HIS A1262 -1.048 9.531 -9.948 1.00 0.00 H TER 778 HIS A1262 HETATM 779 ZN ZN A 1 -23.542 7.774 3.278 1.00 17.75 ZN HETATM 780 ZN ZN A 2 -16.964 17.232 -3.427 1.00 24.69 ZN HETATM 781 O HOH 3 -15.593 11.510 10.045 1.00 38.98 O HETATM 782 O HOH 4 -8.475 11.402 2.082 1.00 44.79 O HETATM 783 O HOH 5 -24.887 9.202 16.394 1.00 39.80 O HETATM 784 O HOH 6 -19.537 13.569 11.444 1.00 26.09 O HETATM 785 O HOH 7 -18.622 14.083 14.161 1.00 41.08 O HETATM 786 O HOH 8 -23.839 19.487 10.142 1.00 24.34 O HETATM 787 O HOH 9 -14.460 18.727 8.273 1.00 38.10 O HETATM 788 O HOH 10 -20.394 16.526 5.389 1.00 22.14 O HETATM 789 O HOH 11 -23.278 16.635 3.095 1.00 29.86 O HETATM 790 O HOH 12 -22.980 16.034 -2.091 1.00 36.31 O HETATM 791 O HOH 13 -29.968 7.993 3.943 1.00 41.98 O HETATM 792 O HOH 14 -26.644 5.517 5.037 1.00 41.69 O HETATM 793 O HOH 15 -25.561 6.884 9.430 1.00 34.48 O HETATM 794 O HOH 16 -15.825 8.656 10.928 1.00 36.56 O HETATM 795 O HOH 17 -22.559 4.234 13.464 1.00 50.31 O HETATM 796 O HOH 18 -18.534 3.548 5.263 1.00 21.59 O HETATM 797 O HOH 19 -16.678 0.213 6.487 1.00 51.83 O HETATM 798 O HOH 20 -10.757 10.153 6.105 1.00 36.59 O HETATM 799 O HOH 21 -10.456 12.137 4.301 1.00 28.66 O HETATM 800 O HOH 22 -9.303 13.858 0.965 1.00 25.20 O HETATM 801 O HOH 23 -20.508 16.845 -3.055 1.00 37.03 O HETATM 802 O HOH 24 -16.979 13.529 9.788 1.00 41.25 O HETATM 803 O HOH 25 -17.577 1.553 -1.026 1.00 31.63 O HETATM 804 O HOH 26 -8.978 -1.011 -4.861 1.00 16.92 O HETATM 805 O HOH 27 -9.187 0.112 5.031 1.00 30.23 O HETATM 806 O HOH 28 -10.545 -2.198 6.324 1.00 46.35 O HETATM 807 O HOH 29 -0.562 5.255 0.280 1.00 28.38 O HETATM 808 O HOH 30 -5.028 11.464 1.788 1.00 38.51 O HETATM 809 O HOH 31 0.274 3.744 2.513 1.00 35.49 O HETATM 810 O HOH 32 -15.111 10.270 -6.721 1.00 25.10 O HETATM 811 O HOH 33 -15.072 7.932 -9.241 1.00 29.83 O HETATM 812 O HOH 34 -5.375 -1.352 -11.586 1.00 30.83 O HETATM 813 O HOH 35 -7.093 -5.390 -5.983 1.00 34.31 O HETATM 814 O HOH 36 2.216 2.221 -1.488 1.00 33.77 O HETATM 815 O HOH 37 5.444 7.995 -4.950 1.00 47.23 O HETATM 816 O HOH 38 0.279 3.948 -2.270 1.00 33.68 O HETATM 817 C01 UNN A 39 -23.234 11.523 -4.686 1.00 0.08 C HETATM 818 O02 UNN A 39 -24.587 11.730 -4.633 1.00 -0.33 O HETATM 819 C03 UNN A 39 -25.354 10.869 -3.796 1.00 0.06 C HETATM 820 H UNN A 39 -26.416 11.152 -3.854 1.00 0.06 H HETATM 821 H UNN A 39 -25.006 10.962 -2.757 1.00 0.06 H HETATM 822 H UNN A 39 -25.233 9.828 -4.131 1.00 0.06 H HETATM 823 C04 UNN A 39 -22.749 10.227 -4.780 1.00 -0.02 C HETATM 824 C05 UNN A 39 -21.375 10.049 -4.833 1.00 0.04 C HETATM 825 C06 UNN A 39 -20.492 11.132 -4.793 1.00 0.00 C HETATM 826 C07 UNN A 39 -21.006 12.424 -4.699 1.00 -0.07 C HETATM 827 C08 UNN A 39 -22.377 12.614 -4.646 1.00 -0.04 C HETATM 828 H UNN A 39 -22.782 13.617 -4.573 1.00 0.05 H HETATM 829 H UNN A 39 -20.336 13.276 -4.668 1.00 0.05 H HETATM 830 N09 UNN A 39 -19.139 10.797 -4.855 1.00 -0.32 N HETATM 831 C10 UNN A 39 -18.990 9.500 -4.938 1.00 0.18 C HETATM 832 N11 UNN A 39 -17.806 8.882 -5.012 1.00 -0.30 N HETATM 833 H UNN A 39 -16.936 9.433 -5.004 1.00 0.19 H HETATM 834 H UNN A 39 -17.764 7.855 -5.077 1.00 0.19 H HETATM 835 S12 UNN A 39 -20.478 8.561 -4.951 1.00 0.02 S HETATM 836 H UNN A 39 -23.424 9.379 -4.811 1.00 0.05 H CONECT 1 2 5 6 7 CONECT 5 1 CONECT 6 1 CONECT 7 1 CONECT 42 41 779 CONECT 60 59 779 CONECT 184 183 780 CONECT 215 214 780 CONECT 276 275 278 779 CONECT 313 312 779 CONECT 491 490 780 CONECT 516 515 780 CONECT 519 520 526 527 528 CONECT 526 519 CONECT 527 519 CONECT 528 519 CONECT 779 42 60 276 313 CONECT 780 184 215 491 516 CONECT 817 818 823 827 CONECT 818 817 819 CONECT 819 818 820 821 822 CONECT 820 819 CONECT 821 819 CONECT 822 819 CONECT 823 817 824 836 CONECT 824 823 825 835 CONECT 825 824 826 830 CONECT 826 825 827 829 CONECT 827 817 826 828 CONECT 828 827 CONECT 829 826 CONECT 830 825 831 CONECT 831 830 832 835 CONECT 832 831 833 834 CONECT 833 832 CONECT 834 832 CONECT 835 824 831 CONECT 836 823 MASTER 0 0 0 0 0 0 0 0 834 2 38 8 END
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Related entries of code: 4up5
Entries with 90% protein sequence similarity cutoff in PDBbind
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Protein Sequence Similarity
No similar entries are found!
Complexes with the same small molecule ligand
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Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
4up5
Complex Type
Protein-Ligand
PDBbind Subset
refined set
Protein Name
PYGOPUS HOMOLOG 2, B-CELL CLL/LYMPHOMA 9-LIKE PROTEIN PHD-HD1
Ligand Name
94W
EC.Number
E.C.-.-.-.-
Resolution
1.65(Å)
Affinity (Kd/Ki/IC50)
Kd=2.5mM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) Acs Chem.Biol. Vol. 9: pp. 2864
Ligand Properties
Formula
C
8
H
8
N
2
OS
Molecular Weight
180.227
Exact Mass
180.036
No. of atoms
20
No. of bonds
21
Polar Surface Area
76.38
LOGP Value
2.00 (
Computed with XLOGP3
)
2.47 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 1
No. of Rotatable Bonds: 1
No. of Nitrogen and Oxygen Atoms: 3
No. of Rings: 2
Canonical SMILES
COc1ccc2c(c1)sc(n2)N
InChI String
InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
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):
Q86UU0
Q9BRQ0
Entrez Gene ID
NCBI Entrez Gene ID:
283149
90780
ASD
Information of known allosteric effects of PDB entries
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