USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.242 K(o=-0.24,f=-1.9) USER MOD Single : A 8 THR OG1 : rot -73:sc= 0.202 USER MOD Single : A 9 SER OG : rot 180:sc= 0.296 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.77 K(o=0.77,f=-5.2!) USER MOD Single : A 18 ASN : amide:sc= 0.213 X(o=0.21,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.658 K(o=0.66,f=-2.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.976 K(o=0.98,f=-2.9!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -1.980 8.141 -6.360 1.00 0.00 N ATOM 30 CA VAL A 3 -1.775 7.925 -7.814 1.00 0.00 C ATOM 31 C VAL A 3 -0.818 8.977 -8.395 1.00 0.00 C ATOM 32 O VAL A 3 -0.009 8.657 -9.264 1.00 0.00 O ATOM 33 CB VAL A 3 -3.109 7.928 -8.608 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.921 7.830 -10.133 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.022 6.769 -8.182 1.00 0.00 C ATOM 0 HA VAL A 3 -1.330 6.936 -7.921 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.563 8.890 -8.371 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.896 7.838 -10.621 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.334 8.679 -10.482 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.401 6.904 -10.377 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.946 6.803 -8.759 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.516 5.821 -8.364 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.253 6.859 -7.121 1.00 0.00 H new ATOM 45 N GLU A 4 -0.885 10.216 -7.899 1.00 0.00 N ATOM 46 CA GLU A 4 0.021 11.292 -8.309 1.00 0.00 C ATOM 47 C GLU A 4 1.411 11.074 -7.695 1.00 0.00 C ATOM 48 O GLU A 4 2.401 11.112 -8.420 1.00 0.00 O ATOM 49 CB GLU A 4 -0.531 12.666 -7.890 1.00 0.00 C ATOM 50 CG GLU A 4 -1.923 12.967 -8.461 1.00 0.00 C ATOM 51 CD GLU A 4 -2.475 14.273 -7.877 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.831 14.278 -6.674 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.554 15.291 -8.606 1.00 0.00 O ATOM 0 H GLU A 4 -1.571 10.501 -7.200 1.00 0.00 H new ATOM 0 HA GLU A 4 0.103 11.273 -9.396 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.575 12.714 -6.802 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.162 13.442 -8.216 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.868 13.043 -9.547 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.601 12.145 -8.233 1.00 0.00 H new ATOM 60 N GLN A 5 1.486 10.789 -6.387 1.00 0.00 N ATOM 61 CA GLN A 5 2.742 10.608 -5.645 1.00 0.00 C ATOM 62 C GLN A 5 3.593 9.474 -6.237 1.00 0.00 C ATOM 63 O GLN A 5 4.782 9.678 -6.479 1.00 0.00 O ATOM 64 CB GLN A 5 2.408 10.367 -4.158 1.00 0.00 C ATOM 65 CG GLN A 5 3.636 10.354 -3.223 1.00 0.00 C ATOM 66 CD GLN A 5 4.484 9.074 -3.296 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.983 7.958 -3.261 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.791 9.188 -3.384 1.00 0.00 N ATOM 0 H GLN A 5 0.657 10.675 -5.803 1.00 0.00 H new ATOM 0 HA GLN A 5 3.347 11.511 -5.731 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.719 11.142 -3.823 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.886 9.415 -4.065 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.269 11.208 -3.465 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.296 10.490 -2.196 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.221 10.112 -3.414 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.374 8.352 -3.422 1.00 0.00 H new ATOM 77 N CYS A 6 2.992 8.311 -6.518 1.00 0.00 N ATOM 78 CA CYS A 6 3.664 7.186 -7.183 1.00 0.00 C ATOM 79 C CYS A 6 4.219 7.532 -8.575 1.00 0.00 C ATOM 80 O CYS A 6 5.132 6.853 -9.054 1.00 0.00 O ATOM 81 CB CYS A 6 2.670 6.024 -7.307 1.00 0.00 C ATOM 82 SG CYS A 6 2.473 4.958 -5.859 1.00 0.00 S ATOM 0 H CYS A 6 2.016 8.122 -6.288 1.00 0.00 H new ATOM 0 HA CYS A 6 4.523 6.917 -6.568 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.694 6.438 -7.559 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.979 5.402 -8.147 1.00 0.00 H new ATOM 87 N CYS A 7 3.663 8.550 -9.235 1.00 0.00 N ATOM 88 CA CYS A 7 3.955 8.909 -10.624 1.00 0.00 C ATOM 89 C CYS A 7 4.976 10.054 -10.756 1.00 0.00 C ATOM 90 O CYS A 7 5.949 9.919 -11.506 1.00 0.00 O ATOM 91 CB CYS A 7 2.624 9.261 -11.302 1.00 0.00 C ATOM 92 SG CYS A 7 2.719 9.571 -13.079 1.00 0.00 S ATOM 0 H CYS A 7 2.975 9.167 -8.803 1.00 0.00 H new ATOM 0 HA CYS A 7 4.427 8.059 -11.116 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.921 8.446 -11.129 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.211 10.146 -10.817 1.00 0.00 H new ATOM 97 N THR A 8 4.780 11.165 -10.025 1.00 0.00 N ATOM 98 CA THR A 8 5.663 12.351 -10.045 1.00 0.00 C ATOM 99 C THR A 8 6.916 12.146 -9.205 1.00 0.00 C ATOM 100 O THR A 8 8.000 12.574 -9.599 1.00 0.00 O ATOM 101 CB THR A 8 4.917 13.608 -9.575 1.00 0.00 C ATOM 102 OG1 THR A 8 4.450 13.431 -8.255 1.00 0.00 O ATOM 103 CG2 THR A 8 3.729 13.946 -10.478 1.00 0.00 C ATOM 0 H THR A 8 3.988 11.269 -9.390 1.00 0.00 H new ATOM 0 HA THR A 8 5.972 12.491 -11.081 1.00 0.00 H new ATOM 0 HB THR A 8 5.627 14.434 -9.620 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.692 12.810 -8.257 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.233 14.842 -10.106 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.083 14.122 -11.494 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.024 13.115 -10.478 1.00 0.00 H new ATOM 111 N SER A 9 6.788 11.443 -8.088 1.00 0.00 N ATOM 112 CA SER A 9 7.887 10.863 -7.318 1.00 0.00 C ATOM 113 C SER A 9 7.901 9.333 -7.521 1.00 0.00 C ATOM 114 O SER A 9 7.448 8.833 -8.556 1.00 0.00 O ATOM 115 CB SER A 9 7.754 11.303 -5.848 1.00 0.00 C ATOM 116 OG SER A 9 8.918 10.977 -5.092 1.00 0.00 O ATOM 0 H SER A 9 5.876 11.251 -7.673 1.00 0.00 H new ATOM 0 HA SER A 9 8.856 11.224 -7.664 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.581 12.378 -5.804 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.884 10.822 -5.402 1.00 0.00 H new ATOM 0 HG SER A 9 8.799 11.272 -4.165 1.00 0.00 H new ATOM 122 N ILE A 10 8.444 8.578 -6.566 1.00 0.00 N ATOM 123 CA ILE A 10 8.510 7.108 -6.567 1.00 0.00 C ATOM 124 C ILE A 10 7.724 6.510 -5.394 1.00 0.00 C ATOM 125 O ILE A 10 7.546 7.149 -4.354 1.00 0.00 O ATOM 126 CB ILE A 10 9.981 6.621 -6.556 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.759 7.109 -5.309 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.672 7.011 -7.874 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.228 6.667 -5.260 1.00 0.00 C ATOM 0 H ILE A 10 8.869 8.987 -5.734 1.00 0.00 H new ATOM 0 HA ILE A 10 8.043 6.757 -7.487 1.00 0.00 H new ATOM 0 HB ILE A 10 9.978 5.533 -6.484 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.719 8.198 -5.275 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.253 6.744 -4.415 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.706 6.665 -7.859 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.147 6.549 -8.710 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.653 8.095 -7.988 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.694 7.054 -4.354 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.281 5.578 -5.259 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.754 7.055 -6.132 1.00 0.00 H new ATOM 141 N CYS A 11 7.284 5.259 -5.545 1.00 0.00 N ATOM 142 CA CYS A 11 6.671 4.470 -4.473 1.00 0.00 C ATOM 143 C CYS A 11 7.015 2.979 -4.590 1.00 0.00 C ATOM 144 O CYS A 11 7.471 2.514 -5.639 1.00 0.00 O ATOM 145 CB CYS A 11 5.158 4.710 -4.451 1.00 0.00 C ATOM 146 SG CYS A 11 4.232 3.935 -5.803 1.00 0.00 S ATOM 0 H CYS A 11 7.344 4.757 -6.431 1.00 0.00 H new ATOM 0 HA CYS A 11 7.085 4.802 -3.521 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.762 4.343 -3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.977 5.784 -4.477 1.00 0.00 H new ATOM 151 N SER A 12 6.832 2.226 -3.507 1.00 0.00 N ATOM 152 CA SER A 12 7.239 0.822 -3.405 1.00 0.00 C ATOM 153 C SER A 12 6.070 -0.145 -3.574 1.00 0.00 C ATOM 154 O SER A 12 4.921 0.157 -3.253 1.00 0.00 O ATOM 155 CB SER A 12 7.925 0.557 -2.058 1.00 0.00 C ATOM 156 OG SER A 12 8.429 -0.774 -1.934 1.00 0.00 O ATOM 0 H SER A 12 6.389 2.579 -2.659 1.00 0.00 H new ATOM 0 HA SER A 12 7.938 0.644 -4.222 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.746 1.263 -1.931 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.215 0.746 -1.253 1.00 0.00 H new ATOM 0 HG SER A 12 8.855 -0.882 -1.058 1.00 0.00 H new ATOM 162 N LEU A 13 6.398 -1.368 -3.980 1.00 0.00 N ATOM 163 CA LEU A 13 5.452 -2.480 -4.088 1.00 0.00 C ATOM 164 C LEU A 13 4.800 -2.796 -2.735 1.00 0.00 C ATOM 165 O LEU A 13 3.624 -3.138 -2.668 1.00 0.00 O ATOM 166 CB LEU A 13 6.199 -3.709 -4.628 1.00 0.00 C ATOM 167 CG LEU A 13 6.898 -3.520 -5.995 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.467 -4.867 -6.458 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.979 -2.945 -7.084 1.00 0.00 C ATOM 0 H LEU A 13 7.349 -1.622 -4.249 1.00 0.00 H new ATOM 0 HA LEU A 13 4.650 -2.201 -4.772 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.949 -4.007 -3.895 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.491 -4.533 -4.713 1.00 0.00 H new ATOM 0 HG LEU A 13 7.692 -2.788 -5.847 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.961 -4.741 -7.421 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.188 -5.229 -5.725 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.657 -5.589 -6.557 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.538 -2.840 -8.014 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.136 -3.618 -7.241 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.610 -1.968 -6.771 1.00 0.00 H new ATOM 181 N TYR A 14 5.536 -2.586 -1.642 1.00 0.00 N ATOM 182 CA TYR A 14 5.031 -2.707 -0.268 1.00 0.00 C ATOM 183 C TYR A 14 3.993 -1.617 0.085 1.00 0.00 C ATOM 184 O TYR A 14 3.145 -1.828 0.955 1.00 0.00 O ATOM 185 CB TYR A 14 6.219 -2.638 0.710 1.00 0.00 C ATOM 186 CG TYR A 14 7.064 -3.895 0.896 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.281 -4.826 -0.142 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.670 -4.117 2.149 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.075 -5.969 0.073 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.470 -5.253 2.372 1.00 0.00 C ATOM 191 CZ TYR A 14 8.669 -6.191 1.337 1.00 0.00 C ATOM 192 OH TYR A 14 9.446 -7.287 1.552 1.00 0.00 O ATOM 0 H TYR A 14 6.520 -2.322 -1.685 1.00 0.00 H new ATOM 0 HA TYR A 14 4.520 -3.666 -0.185 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.880 -1.837 0.378 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.832 -2.348 1.687 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.834 -4.660 -1.111 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.518 -3.406 2.948 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.230 -6.677 -0.728 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.932 -5.407 3.336 1.00 0.00 H new ATOM 0 HH TYR A 14 9.773 -7.280 2.476 1.00 0.00 H new ATOM 202 N GLN A 15 4.038 -0.462 -0.589 1.00 0.00 N ATOM 203 CA GLN A 15 3.101 0.654 -0.389 1.00 0.00 C ATOM 204 C GLN A 15 1.873 0.491 -1.287 1.00 0.00 C ATOM 205 O GLN A 15 0.772 0.850 -0.876 1.00 0.00 O ATOM 206 CB GLN A 15 3.798 1.995 -0.665 1.00 0.00 C ATOM 207 CG GLN A 15 4.940 2.290 0.322 1.00 0.00 C ATOM 208 CD GLN A 15 5.692 3.566 -0.061 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.159 3.718 -1.182 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.835 4.529 0.828 1.00 0.00 N ATOM 0 H GLN A 15 4.740 -0.271 -1.304 1.00 0.00 H new ATOM 0 HA GLN A 15 2.770 0.645 0.649 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.194 1.991 -1.680 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.063 2.798 -0.613 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.535 2.392 1.329 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.633 1.449 0.341 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.452 4.418 1.767 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.329 5.385 0.577 1.00 0.00 H new ATOM 219 N LEU A 16 2.029 -0.123 -2.469 1.00 0.00 N ATOM 220 CA LEU A 16 0.906 -0.684 -3.233 1.00 0.00 C ATOM 221 C LEU A 16 0.140 -1.720 -2.388 1.00 0.00 C ATOM 222 O LEU A 16 -1.073 -1.601 -2.217 1.00 0.00 O ATOM 223 CB LEU A 16 1.430 -1.319 -4.542 1.00 0.00 C ATOM 224 CG LEU A 16 1.586 -0.358 -5.735 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.648 0.732 -5.540 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.957 -1.174 -6.979 1.00 0.00 C ATOM 0 H LEU A 16 2.935 -0.244 -2.921 1.00 0.00 H new ATOM 0 HA LEU A 16 0.213 0.118 -3.487 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.398 -1.778 -4.340 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.752 -2.121 -4.832 1.00 0.00 H new ATOM 0 HG LEU A 16 0.629 0.154 -5.839 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.690 1.362 -6.428 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.389 1.342 -4.674 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.621 0.267 -5.379 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.071 -0.505 -7.832 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.895 -1.700 -6.803 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.169 -1.898 -7.188 1.00 0.00 H new ATOM 238 N GLU A 17 0.850 -2.706 -1.828 1.00 0.00 N ATOM 239 CA GLU A 17 0.277 -3.848 -1.098 1.00 0.00 C ATOM 240 C GLU A 17 -0.572 -3.433 0.119 1.00 0.00 C ATOM 241 O GLU A 17 -1.559 -4.096 0.436 1.00 0.00 O ATOM 242 CB GLU A 17 1.424 -4.799 -0.696 1.00 0.00 C ATOM 243 CG GLU A 17 1.032 -6.271 -0.519 1.00 0.00 C ATOM 244 CD GLU A 17 0.247 -6.596 0.760 1.00 0.00 C ATOM 245 OE1 GLU A 17 0.685 -6.206 1.869 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.756 -7.342 0.654 1.00 0.00 O ATOM 0 H GLU A 17 1.869 -2.734 -1.870 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.419 -4.362 -1.761 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.205 -4.738 -1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.858 -4.442 0.238 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.435 -6.576 -1.378 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.939 -6.875 -0.531 1.00 0.00 H new ATOM 253 N ASN A 18 -0.258 -2.295 0.754 1.00 0.00 N ATOM 254 CA ASN A 18 -1.026 -1.710 1.860 1.00 0.00 C ATOM 255 C ASN A 18 -2.538 -1.544 1.568 1.00 0.00 C ATOM 256 O ASN A 18 -3.355 -1.606 2.490 1.00 0.00 O ATOM 257 CB ASN A 18 -0.386 -0.353 2.206 1.00 0.00 C ATOM 258 CG ASN A 18 -1.108 0.382 3.335 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.980 0.041 4.505 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.888 1.402 3.013 1.00 0.00 N ATOM 0 H ASN A 18 0.561 -1.741 0.504 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.982 -2.402 2.701 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.654 -0.511 2.491 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.381 0.277 1.316 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.388 1.911 3.741 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.988 1.679 2.036 1.00 0.00 H new ATOM 267 N TYR A 19 -2.915 -1.334 0.304 1.00 0.00 N ATOM 268 CA TYR A 19 -4.292 -1.101 -0.143 1.00 0.00 C ATOM 269 C TYR A 19 -5.021 -2.376 -0.623 1.00 0.00 C ATOM 270 O TYR A 19 -6.188 -2.314 -1.030 1.00 0.00 O ATOM 271 CB TYR A 19 -4.247 -0.020 -1.229 1.00 0.00 C ATOM 272 CG TYR A 19 -3.844 1.340 -0.689 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.816 2.200 -0.141 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.491 1.722 -0.684 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.437 3.433 0.426 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.100 2.951 -0.120 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.073 3.810 0.444 1.00 0.00 C ATOM 278 OH TYR A 19 -2.688 4.987 1.010 1.00 0.00 O ATOM 0 H TYR A 19 -2.245 -1.321 -0.465 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.885 -0.768 0.709 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.543 -0.321 -2.005 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.227 0.057 -1.699 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.857 1.913 -0.156 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.747 1.069 -1.115 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.185 4.089 0.846 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.059 3.238 -0.118 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.716 5.084 0.934 1.00 0.00 H new ATOM 288 N CYS A 20 -4.360 -3.537 -0.581 1.00 0.00 N ATOM 289 CA CYS A 20 -4.938 -4.832 -0.959 1.00 0.00 C ATOM 290 C CYS A 20 -5.664 -5.538 0.198 1.00 0.00 C ATOM 291 O CYS A 20 -5.451 -5.225 1.375 1.00 0.00 O ATOM 292 CB CYS A 20 -3.834 -5.704 -1.547 1.00 0.00 C ATOM 293 SG CYS A 20 -3.110 -4.972 -3.037 1.00 0.00 S ATOM 0 H CYS A 20 -3.389 -3.605 -0.277 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.711 -4.654 -1.707 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.054 -5.853 -0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.238 -6.688 -1.786 1.00 0.00 H new ATOM 352 N ASN B 3 11.376 0.461 -4.961 1.00 0.00 N ATOM 353 CA ASN B 3 10.675 1.656 -5.445 1.00 0.00 C ATOM 354 C ASN B 3 10.764 1.839 -6.972 1.00 0.00 C ATOM 355 O ASN B 3 11.789 1.539 -7.588 1.00 0.00 O ATOM 356 CB ASN B 3 11.206 2.908 -4.727 1.00 0.00 C ATOM 357 CG ASN B 3 10.759 2.990 -3.272 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.720 3.562 -2.965 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.509 2.421 -2.343 1.00 0.00 N ATOM 0 HA ASN B 3 9.620 1.514 -5.212 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.295 2.910 -4.768 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.865 3.797 -5.257 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.223 2.457 -1.364 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.373 1.946 -2.605 1.00 0.00 H new ATOM 366 N GLN B 4 9.694 2.373 -7.565 1.00 0.00 N ATOM 367 CA GLN B 4 9.573 2.683 -8.993 1.00 0.00 C ATOM 368 C GLN B 4 8.722 3.949 -9.201 1.00 0.00 C ATOM 369 O GLN B 4 7.969 4.353 -8.315 1.00 0.00 O ATOM 370 CB GLN B 4 8.904 1.500 -9.727 1.00 0.00 C ATOM 371 CG GLN B 4 9.730 0.205 -9.737 1.00 0.00 C ATOM 372 CD GLN B 4 9.100 -0.872 -10.623 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.571 -1.172 -11.714 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.007 -1.485 -10.211 1.00 0.00 N ATOM 0 H GLN B 4 8.852 2.612 -7.042 1.00 0.00 H new ATOM 0 HA GLN B 4 10.572 2.854 -9.395 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.940 1.297 -9.259 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.703 1.795 -10.757 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.738 0.421 -10.091 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.824 -0.173 -8.719 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.600 -1.249 -9.306 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.569 -2.195 -10.798 1.00 0.00 H new ATOM 383 N HIS B 5 8.786 4.542 -10.399 1.00 0.00 N ATOM 384 CA HIS B 5 7.727 5.426 -10.895 1.00 0.00 C ATOM 385 C HIS B 5 6.594 4.562 -11.474 1.00 0.00 C ATOM 386 O HIS B 5 6.833 3.688 -12.313 1.00 0.00 O ATOM 387 CB HIS B 5 8.256 6.365 -11.993 1.00 0.00 C ATOM 388 CG HIS B 5 9.316 7.342 -11.555 1.00 0.00 C ATOM 389 ND1 HIS B 5 9.138 8.456 -10.770 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.628 7.335 -11.948 1.00 0.00 C ATOM 391 CE1 HIS B 5 10.310 9.101 -10.683 1.00 0.00 C ATOM 392 NE2 HIS B 5 11.257 8.460 -11.393 1.00 0.00 N ATOM 0 H HIS B 5 9.566 4.424 -11.046 1.00 0.00 H new ATOM 0 HA HIS B 5 7.364 6.036 -10.068 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.659 5.757 -12.803 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.416 6.926 -12.403 1.00 0.00 H new ATOM 0 HD1 HIS B 5 8.264 8.743 -10.329 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.097 6.592 -12.576 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.472 10.009 -10.121 1.00 0.00 H new ATOM 400 N LEU B 6 5.359 4.821 -11.042 1.00 0.00 N ATOM 401 CA LEU B 6 4.156 4.070 -11.406 1.00 0.00 C ATOM 402 C LEU B 6 2.982 5.045 -11.564 1.00 0.00 C ATOM 403 O LEU B 6 2.666 5.796 -10.643 1.00 0.00 O ATOM 404 CB LEU B 6 3.869 3.021 -10.311 1.00 0.00 C ATOM 405 CG LEU B 6 4.869 1.851 -10.215 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.572 1.028 -8.953 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.793 0.932 -11.441 1.00 0.00 C ATOM 0 H LEU B 6 5.161 5.591 -10.403 1.00 0.00 H new ATOM 0 HA LEU B 6 4.300 3.551 -12.354 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.842 3.529 -9.347 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.874 2.609 -10.482 1.00 0.00 H new ATOM 0 HG LEU B 6 5.872 2.275 -10.170 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.278 0.201 -8.884 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.670 1.663 -8.073 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.557 0.635 -9.005 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.513 0.121 -11.333 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.789 0.517 -11.523 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.023 1.504 -12.340 1.00 0.00 H new ATOM 419 N CYS B 7 2.320 5.031 -12.724 1.00 0.00 N ATOM 420 CA CYS B 7 1.265 5.986 -13.085 1.00 0.00 C ATOM 421 C CYS B 7 -0.006 5.263 -13.541 1.00 0.00 C ATOM 422 O CYS B 7 0.061 4.303 -14.313 1.00 0.00 O ATOM 423 CB CYS B 7 1.777 6.887 -14.217 1.00 0.00 C ATOM 424 SG CYS B 7 3.316 7.800 -13.894 1.00 0.00 S ATOM 0 H CYS B 7 2.505 4.343 -13.454 1.00 0.00 H new ATOM 0 HA CYS B 7 1.017 6.582 -12.206 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.926 6.270 -15.103 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.996 7.609 -14.458 1.00 0.00 H new ATOM 429 N GLY B 8 -1.164 5.752 -13.087 1.00 0.00 N ATOM 430 CA GLY B 8 -2.503 5.433 -13.609 1.00 0.00 C ATOM 431 C GLY B 8 -2.755 3.945 -13.856 1.00 0.00 C ATOM 432 O GLY B 8 -2.689 3.121 -12.942 1.00 0.00 O ATOM 0 H GLY B 8 -1.199 6.412 -12.310 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.250 5.802 -12.906 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.652 5.973 -14.544 1.00 0.00 H new ATOM 436 N SER B 9 -3.028 3.594 -15.109 1.00 0.00 N ATOM 437 CA SER B 9 -3.326 2.220 -15.539 1.00 0.00 C ATOM 438 C SER B 9 -2.174 1.246 -15.251 1.00 0.00 C ATOM 439 O SER B 9 -2.422 0.095 -14.898 1.00 0.00 O ATOM 440 CB SER B 9 -3.648 2.207 -17.045 1.00 0.00 C ATOM 441 OG SER B 9 -4.678 3.141 -17.359 1.00 0.00 O ATOM 0 H SER B 9 -3.050 4.267 -15.875 1.00 0.00 H new ATOM 0 HA SER B 9 -4.187 1.882 -14.963 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.750 2.447 -17.614 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.957 1.206 -17.345 1.00 0.00 H new ATOM 0 HG SER B 9 -4.862 3.114 -18.321 1.00 0.00 H new ATOM 447 N HIS B 10 -0.918 1.691 -15.316 1.00 0.00 N ATOM 448 CA HIS B 10 0.251 0.865 -14.996 1.00 0.00 C ATOM 449 C HIS B 10 0.482 0.725 -13.477 1.00 0.00 C ATOM 450 O HIS B 10 0.919 -0.332 -13.025 1.00 0.00 O ATOM 451 CB HIS B 10 1.482 1.413 -15.729 1.00 0.00 C ATOM 452 CG HIS B 10 1.435 1.162 -17.222 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.379 -0.069 -17.843 1.00 0.00 N ATOM 454 CD2 HIS B 10 1.422 2.110 -18.213 1.00 0.00 C ATOM 455 CE1 HIS B 10 1.326 0.134 -19.168 1.00 0.00 C ATOM 456 NE2 HIS B 10 1.349 1.451 -19.448 1.00 0.00 N ATOM 0 H HIS B 10 -0.680 2.643 -15.594 1.00 0.00 H new ATOM 0 HA HIS B 10 0.061 -0.149 -15.349 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.560 2.485 -15.548 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.380 0.953 -15.316 1.00 0.00 H new ATOM 0 HD1 HIS B 10 1.378 -0.976 -17.376 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.461 3.179 -18.067 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.272 -0.651 -19.908 1.00 0.00 H new ATOM 464 N LEU B 11 0.103 1.725 -12.672 1.00 0.00 N ATOM 465 CA LEU B 11 0.033 1.607 -11.208 1.00 0.00 C ATOM 466 C LEU B 11 -1.050 0.601 -10.788 1.00 0.00 C ATOM 467 O LEU B 11 -0.784 -0.267 -9.959 1.00 0.00 O ATOM 468 CB LEU B 11 -0.183 3.010 -10.605 1.00 0.00 C ATOM 469 CG LEU B 11 -0.394 3.063 -9.077 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.771 2.479 -8.273 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.592 4.532 -8.688 1.00 0.00 C ATOM 0 H LEU B 11 -0.166 2.646 -13.019 1.00 0.00 H new ATOM 0 HA LEU B 11 0.971 1.212 -10.818 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.679 3.628 -10.855 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.049 3.462 -11.088 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.263 2.449 -8.838 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.550 2.551 -7.208 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.912 1.433 -8.544 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.681 3.037 -8.494 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.744 4.606 -7.611 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.291 5.105 -8.970 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.464 4.931 -9.206 1.00 0.00 H new ATOM 483 N VAL B 12 -2.241 0.674 -11.390 1.00 0.00 N ATOM 484 CA VAL B 12 -3.346 -0.280 -11.150 1.00 0.00 C ATOM 485 C VAL B 12 -2.999 -1.700 -11.644 1.00 0.00 C ATOM 486 O VAL B 12 -3.360 -2.680 -10.995 1.00 0.00 O ATOM 487 CB VAL B 12 -4.671 0.241 -11.765 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.826 -0.772 -11.712 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.130 1.512 -11.027 1.00 0.00 C ATOM 0 H VAL B 12 -2.475 1.402 -12.066 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.490 -0.354 -10.072 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.446 0.436 -12.814 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.716 -0.332 -12.161 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.548 -1.670 -12.263 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.034 -1.033 -10.674 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.061 1.871 -11.465 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.289 1.283 -9.973 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.365 2.283 -11.119 1.00 0.00 H new ATOM 499 N GLU B 13 -2.252 -1.823 -12.746 1.00 0.00 N ATOM 500 CA GLU B 13 -1.692 -3.088 -13.243 1.00 0.00 C ATOM 501 C GLU B 13 -0.678 -3.685 -12.253 1.00 0.00 C ATOM 502 O GLU B 13 -0.801 -4.848 -11.870 1.00 0.00 O ATOM 503 CB GLU B 13 -1.042 -2.828 -14.609 1.00 0.00 C ATOM 504 CG GLU B 13 -0.366 -4.039 -15.258 1.00 0.00 C ATOM 505 CD GLU B 13 0.125 -3.698 -16.676 1.00 0.00 C ATOM 506 OE1 GLU B 13 0.823 -2.669 -16.856 1.00 0.00 O ATOM 507 OE2 GLU B 13 -0.171 -4.468 -17.622 1.00 0.00 O ATOM 0 H GLU B 13 -2.013 -1.025 -13.334 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.493 -3.820 -13.348 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.806 -2.452 -15.290 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.300 -2.038 -14.494 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.475 -4.363 -14.645 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.067 -4.872 -15.302 1.00 0.00 H new ATOM 514 N ALA B 14 0.293 -2.890 -11.795 1.00 0.00 N ATOM 515 CA ALA B 14 1.270 -3.327 -10.794 1.00 0.00 C ATOM 516 C ALA B 14 0.584 -3.774 -9.490 1.00 0.00 C ATOM 517 O ALA B 14 0.913 -4.830 -8.950 1.00 0.00 O ATOM 518 CB ALA B 14 2.273 -2.190 -10.563 1.00 0.00 C ATOM 0 H ALA B 14 0.424 -1.928 -12.107 1.00 0.00 H new ATOM 0 HA ALA B 14 1.805 -4.202 -11.161 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.008 -2.499 -9.820 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.780 -1.956 -11.499 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.745 -1.306 -10.205 1.00 0.00 H new ATOM 524 N LEU B 15 -0.410 -3.019 -9.019 1.00 0.00 N ATOM 525 CA LEU B 15 -1.205 -3.330 -7.827 1.00 0.00 C ATOM 526 C LEU B 15 -1.916 -4.685 -7.957 1.00 0.00 C ATOM 527 O LEU B 15 -1.780 -5.536 -7.077 1.00 0.00 O ATOM 528 CB LEU B 15 -2.166 -2.147 -7.635 1.00 0.00 C ATOM 529 CG LEU B 15 -3.052 -2.192 -6.383 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.232 -2.162 -5.092 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.978 -0.970 -6.412 1.00 0.00 C ATOM 0 H LEU B 15 -0.693 -2.148 -9.469 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.579 -3.444 -6.942 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.579 -1.229 -7.607 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.812 -2.085 -8.510 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.614 -3.126 -6.393 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.903 -2.196 -4.234 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.565 -3.023 -5.065 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.643 -1.246 -5.056 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.620 -0.979 -5.531 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.379 -0.059 -6.416 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.595 -1.002 -7.310 1.00 0.00 H new ATOM 543 N TYR B 16 -2.579 -4.934 -9.090 1.00 0.00 N ATOM 544 CA TYR B 16 -3.180 -6.237 -9.412 1.00 0.00 C ATOM 545 C TYR B 16 -2.141 -7.373 -9.440 1.00 0.00 C ATOM 546 O TYR B 16 -2.406 -8.467 -8.942 1.00 0.00 O ATOM 547 CB TYR B 16 -3.905 -6.133 -10.760 1.00 0.00 C ATOM 548 CG TYR B 16 -4.545 -7.438 -11.197 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.731 -7.884 -10.586 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.927 -8.228 -12.188 1.00 0.00 C ATOM 551 CE1 TYR B 16 -6.302 -9.113 -10.960 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.493 -9.458 -12.568 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.683 -9.907 -11.953 1.00 0.00 C ATOM 554 OH TYR B 16 -6.239 -11.093 -12.332 1.00 0.00 O ATOM 0 H TYR B 16 -2.716 -4.232 -9.818 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.890 -6.488 -8.624 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.674 -5.363 -10.693 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.196 -5.810 -11.523 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.205 -7.280 -9.826 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.016 -7.887 -12.657 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.213 -9.451 -10.489 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.018 -10.059 -13.329 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.684 -11.508 -13.025 1.00 0.00 H new ATOM 564 N LEU B 17 -0.945 -7.128 -9.990 1.00 0.00 N ATOM 565 CA LEU B 17 0.126 -8.131 -10.119 1.00 0.00 C ATOM 566 C LEU B 17 0.852 -8.421 -8.793 1.00 0.00 C ATOM 567 O LEU B 17 1.212 -9.572 -8.539 1.00 0.00 O ATOM 568 CB LEU B 17 1.121 -7.687 -11.208 1.00 0.00 C ATOM 569 CG LEU B 17 0.571 -7.733 -12.650 1.00 0.00 C ATOM 570 CD1 LEU B 17 1.585 -7.079 -13.597 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.280 -9.169 -13.119 1.00 0.00 C ATOM 0 H LEU B 17 -0.688 -6.215 -10.364 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.344 -9.070 -10.410 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.445 -6.669 -10.991 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.006 -8.322 -11.152 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.373 -7.189 -12.663 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.202 -7.109 -14.617 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.745 -6.043 -13.299 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.530 -7.620 -13.548 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.105 -9.148 -14.139 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.199 -9.755 -13.090 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.461 -9.624 -12.461 1.00 0.00 H new ATOM 583 N VAL B 18 1.029 -7.414 -7.939 1.00 0.00 N ATOM 584 CA VAL B 18 1.599 -7.560 -6.583 1.00 0.00 C ATOM 585 C VAL B 18 0.669 -8.403 -5.703 1.00 0.00 C ATOM 586 O VAL B 18 1.139 -9.283 -4.979 1.00 0.00 O ATOM 587 CB VAL B 18 1.867 -6.184 -5.925 1.00 0.00 C ATOM 588 CG1 VAL B 18 2.157 -6.247 -4.412 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.080 -5.496 -6.576 1.00 0.00 C ATOM 0 H VAL B 18 0.778 -6.452 -8.166 1.00 0.00 H new ATOM 0 HA VAL B 18 2.557 -8.071 -6.678 1.00 0.00 H new ATOM 0 HB VAL B 18 0.942 -5.628 -6.079 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.333 -5.240 -4.033 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.303 -6.685 -3.896 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.041 -6.861 -4.236 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.250 -4.531 -6.099 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.963 -6.123 -6.453 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.887 -5.346 -7.638 1.00 0.00 H new ATOM 599 N CYS B 19 -0.643 -8.138 -5.761 1.00 0.00 N ATOM 600 CA CYS B 19 -1.610 -8.718 -4.816 1.00 0.00 C ATOM 601 C CYS B 19 -2.375 -9.944 -5.337 1.00 0.00 C ATOM 602 O CYS B 19 -2.932 -10.701 -4.536 1.00 0.00 O ATOM 603 CB CYS B 19 -2.554 -7.602 -4.373 1.00 0.00 C ATOM 604 SG CYS B 19 -1.660 -6.280 -3.526 1.00 0.00 S ATOM 0 H CYS B 19 -1.062 -7.521 -6.457 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.049 -9.117 -3.971 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.071 -7.195 -5.242 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -3.317 -8.010 -3.710 1.00 0.00 H new ATOM 609 N GLY B 20 -2.394 -10.166 -6.654 1.00 0.00 N ATOM 610 CA GLY B 20 -3.021 -11.325 -7.299 1.00 0.00 C ATOM 611 C GLY B 20 -4.541 -11.357 -7.125 1.00 0.00 C ATOM 612 O GLY B 20 -5.215 -10.327 -7.207 1.00 0.00 O ATOM 0 H GLY B 20 -1.962 -9.527 -7.321 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -2.783 -11.315 -8.363 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.594 -12.239 -6.886 1.00 0.00 H new ATOM 616 N GLU B 21 -5.081 -12.549 -6.867 1.00 0.00 N ATOM 617 CA GLU B 21 -6.522 -12.826 -6.738 1.00 0.00 C ATOM 618 C GLU B 21 -7.191 -12.084 -5.556 1.00 0.00 C ATOM 619 O GLU B 21 -8.412 -11.906 -5.552 1.00 0.00 O ATOM 620 CB GLU B 21 -6.702 -14.351 -6.601 1.00 0.00 C ATOM 621 CG GLU B 21 -8.123 -14.880 -6.852 1.00 0.00 C ATOM 622 CD GLU B 21 -8.581 -14.682 -8.306 1.00 0.00 C ATOM 623 OE1 GLU B 21 -8.077 -15.400 -9.203 1.00 0.00 O ATOM 624 OE2 GLU B 21 -9.463 -13.830 -8.564 1.00 0.00 O ATOM 0 H GLU B 21 -4.509 -13.383 -6.736 1.00 0.00 H new ATOM 0 HA GLU B 21 -7.023 -12.451 -7.630 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.023 -14.842 -7.298 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -6.397 -14.646 -5.597 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.160 -15.941 -6.605 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -8.819 -14.372 -6.184 1.00 0.00 H new ATOM 631 N ARG B 22 -6.414 -11.622 -4.562 1.00 0.00 N ATOM 632 CA ARG B 22 -6.927 -10.928 -3.370 1.00 0.00 C ATOM 633 C ARG B 22 -7.662 -9.620 -3.702 1.00 0.00 C ATOM 634 O ARG B 22 -8.655 -9.292 -3.048 1.00 0.00 O ATOM 635 CB ARG B 22 -5.773 -10.632 -2.396 1.00 0.00 C ATOM 636 CG ARG B 22 -5.135 -11.918 -1.847 1.00 0.00 C ATOM 637 CD ARG B 22 -4.114 -11.622 -0.746 1.00 0.00 C ATOM 638 NE ARG B 22 -2.912 -10.943 -1.263 1.00 0.00 N ATOM 639 CZ ARG B 22 -2.340 -9.851 -0.769 1.00 0.00 C ATOM 640 NH1 ARG B 22 -2.901 -9.067 0.121 1.00 0.00 N ATOM 641 NH2 ARG B 22 -1.136 -9.498 -1.150 1.00 0.00 N ATOM 0 H ARG B 22 -5.399 -11.722 -4.564 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.653 -11.598 -2.910 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.013 -10.039 -2.905 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.144 -10.030 -1.567 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.914 -12.571 -1.454 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.647 -12.457 -2.659 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -4.579 -11.000 0.019 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.822 -12.555 -0.264 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.474 -11.355 -2.087 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -3.833 -9.282 0.475 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.405 -8.242 0.459 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.630 -10.064 -1.832 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -0.705 -8.658 -0.765 1.00 0.00 H new ATOM 655 N GLY B 23 -7.184 -8.874 -4.708 1.00 0.00 N ATOM 656 CA GLY B 23 -7.754 -7.584 -5.116 1.00 0.00 C ATOM 657 C GLY B 23 -7.467 -6.447 -4.128 1.00 0.00 C ATOM 658 O GLY B 23 -6.743 -6.612 -3.142 1.00 0.00 O ATOM 0 H GLY B 23 -6.379 -9.154 -5.268 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.356 -7.313 -6.094 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -8.833 -7.692 -5.229 1.00 0.00 H new ATOM 662 N PHE B 24 -8.031 -5.273 -4.425 1.00 0.00 N ATOM 663 CA PHE B 24 -7.715 -3.991 -3.780 1.00 0.00 C ATOM 664 C PHE B 24 -8.851 -2.961 -3.895 1.00 0.00 C ATOM 665 O PHE B 24 -9.792 -3.121 -4.678 1.00 0.00 O ATOM 666 CB PHE B 24 -6.425 -3.447 -4.429 1.00 0.00 C ATOM 667 CG PHE B 24 -6.516 -3.313 -5.941 1.00 0.00 C ATOM 668 CD1 PHE B 24 -7.109 -2.178 -6.524 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.049 -4.357 -6.764 1.00 0.00 C ATOM 670 CE1 PHE B 24 -7.234 -2.084 -7.921 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.191 -4.272 -8.159 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.783 -3.136 -8.739 1.00 0.00 C ATOM 0 H PHE B 24 -8.746 -5.184 -5.147 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.580 -4.162 -2.712 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -6.195 -2.472 -3.999 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.596 -4.109 -4.180 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.469 -1.376 -5.896 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.581 -5.224 -6.322 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.676 -1.205 -8.366 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.845 -5.080 -8.787 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.891 -3.071 -9.812 1.00 0.00 H new ATOM 682 N PHE B 25 -8.707 -1.857 -3.153 1.00 0.00 N ATOM 683 CA PHE B 25 -9.425 -0.596 -3.368 1.00 0.00 C ATOM 684 C PHE B 25 -8.406 0.552 -3.463 1.00 0.00 C ATOM 685 O PHE B 25 -7.495 0.635 -2.641 1.00 0.00 O ATOM 686 CB PHE B 25 -10.421 -0.365 -2.226 1.00 0.00 C ATOM 687 CG PHE B 25 -11.192 0.935 -2.350 1.00 0.00 C ATOM 688 CD1 PHE B 25 -12.316 1.010 -3.197 1.00 0.00 C ATOM 689 CD2 PHE B 25 -10.772 2.079 -1.643 1.00 0.00 C ATOM 690 CE1 PHE B 25 -13.017 2.222 -3.333 1.00 0.00 C ATOM 691 CE2 PHE B 25 -11.472 3.292 -1.783 1.00 0.00 C ATOM 692 CZ PHE B 25 -12.598 3.364 -2.626 1.00 0.00 C ATOM 0 H PHE B 25 -8.066 -1.816 -2.360 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.989 -0.638 -4.300 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.127 -1.195 -2.196 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.883 -0.370 -1.278 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -12.640 0.136 -3.742 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.912 2.025 -0.993 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.879 2.276 -3.982 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.145 4.169 -1.243 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.138 4.293 -2.729 1.00 0.00 H new