USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 354 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 Set 1.1: A 9 SER OG : rot 68:sc= -0.125 USER MOD Set 1.2: B 5 HIS : no HE2:sc= -0.903 X(o=-1,f=-1.2) USER MOD Set 2.1: A 1 GLY N :NH3+ -113:sc= 0.354 (180deg=0.00456) USER MOD Set 2.2: A 5 GLN : amide:sc= -0.149 K(o=0.19,f=-3.7!) USER MOD Set 2.3: A 15 GLN : amide:sc= 0.0135 K(o=0.19,f=-1.8) USER MOD Set 2.4: A 18 ASN : amide:sc= -0.182 K(o=0.19,f=-1.8!) USER MOD Set 2.5: A 19 TYR OH : rot -72:sc= 0.151 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0601 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.604 K(o=0.6,f=0) USER MOD Single : B 1 PHE N :NH3+ -129:sc= 0.0452 (180deg=0) USER MOD Single : B 3 ASN :FLIP amide:sc= -1.58 F(o=-3.4!,f=-1.6) USER MOD Single : B 4 GLN : amide:sc= 0.573 K(o=0.57,f=-0.36) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.166 X(o=-0.17,f=-0.44) USER MOD Single : B 16 TYR OH : rot -103:sc= 0.174 USER MOD Single : B 26 TYR OH : rot 63:sc= 1.37 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.0765 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.491 21.116 -10.107 1.00 0.00 N ATOM 2 CA GLY A 1 -22.900 21.378 -9.718 1.00 0.00 C ATOM 3 C GLY A 1 -23.381 22.767 -10.164 1.00 0.00 C ATOM 4 O GLY A 1 -22.606 23.535 -10.733 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.463 20.359 -10.820 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.074 21.982 -10.504 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.948 20.823 -9.269 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.543 20.615 -10.157 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.997 21.293 -8.636 1.00 0.00 H new ATOM 10 N ILE A 2 -24.642 23.156 -9.954 1.00 0.00 N ATOM 11 CA ILE A 2 -25.688 22.511 -9.174 1.00 0.00 C ATOM 12 C ILE A 2 -27.116 22.570 -9.649 1.00 0.00 C ATOM 13 O ILE A 2 -27.942 21.712 -9.318 1.00 0.00 O ATOM 14 CB ILE A 2 -25.555 23.228 -7.828 1.00 0.00 C ATOM 15 CG1 ILE A 2 -26.171 22.501 -6.637 1.00 0.00 C ATOM 16 CG2 ILE A 2 -25.819 24.740 -7.756 1.00 0.00 C ATOM 17 CD1 ILE A 2 -25.575 21.095 -6.624 1.00 0.00 C ATOM 0 H ILE A 2 -24.985 24.021 -10.372 1.00 0.00 H new ATOM 0 HA ILE A 2 -25.526 21.434 -9.206 1.00 0.00 H new ATOM 0 HB ILE A 2 -24.470 23.164 -7.744 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -25.948 23.024 -5.707 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -27.256 22.460 -6.728 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -25.681 25.085 -6.731 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -25.123 25.263 -8.412 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -26.841 24.946 -8.074 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -25.987 20.533 -5.786 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -25.820 20.587 -7.557 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -24.492 21.160 -6.520 1.00 0.00 H new ATOM 29 N VAL A 3 -27.459 23.560 -10.453 1.00 0.00 N ATOM 30 CA VAL A 3 -28.874 23.943 -10.623 1.00 0.00 C ATOM 31 C VAL A 3 -29.597 23.099 -11.653 1.00 0.00 C ATOM 32 O VAL A 3 -30.728 22.647 -11.545 1.00 0.00 O ATOM 33 CB VAL A 3 -28.980 25.447 -10.918 1.00 0.00 C ATOM 34 CG1 VAL A 3 -30.385 25.897 -11.376 1.00 0.00 C ATOM 35 CG2 VAL A 3 -28.689 26.325 -9.691 1.00 0.00 C ATOM 0 H VAL A 3 -26.798 24.114 -10.997 1.00 0.00 H new ATOM 0 HA VAL A 3 -29.387 23.741 -9.683 1.00 0.00 H new ATOM 0 HB VAL A 3 -28.240 25.579 -11.707 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -30.380 26.971 -11.565 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -30.656 25.369 -12.290 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -31.112 25.669 -10.597 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -28.780 27.376 -9.966 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -29.403 26.093 -8.900 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -27.677 26.130 -9.335 1.00 0.00 H new ATOM 45 N GLU A 4 -28.843 23.015 -12.725 1.00 0.00 N ATOM 46 CA GLU A 4 -29.232 23.093 -14.093 1.00 0.00 C ATOM 47 C GLU A 4 -28.766 21.951 -14.969 1.00 0.00 C ATOM 48 O GLU A 4 -29.499 21.279 -15.685 1.00 0.00 O ATOM 49 CB GLU A 4 -28.621 24.449 -14.550 1.00 0.00 C ATOM 50 CG GLU A 4 -27.125 24.786 -14.206 1.00 0.00 C ATOM 51 CD GLU A 4 -26.796 26.267 -14.516 1.00 0.00 C ATOM 52 OE1 GLU A 4 -26.820 26.763 -15.641 1.00 0.00 O ATOM 53 OE2 GLU A 4 -26.453 27.002 -13.428 1.00 0.00 O ATOM 0 H GLU A 4 -27.836 22.875 -12.637 1.00 0.00 H new ATOM 0 HA GLU A 4 -30.315 23.024 -14.191 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -28.726 24.504 -15.634 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -29.238 25.242 -14.129 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -26.937 24.583 -13.152 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -26.463 24.137 -14.779 1.00 0.00 H new ATOM 61 N GLN A 5 -27.513 21.713 -14.705 1.00 0.00 N ATOM 62 CA GLN A 5 -26.866 20.486 -14.308 1.00 0.00 C ATOM 63 C GLN A 5 -27.798 19.289 -14.076 1.00 0.00 C ATOM 64 O GLN A 5 -27.526 18.194 -14.564 1.00 0.00 O ATOM 65 CB GLN A 5 -26.200 20.836 -12.974 1.00 0.00 C ATOM 66 CG GLN A 5 -25.091 21.916 -13.111 1.00 0.00 C ATOM 67 CD GLN A 5 -23.678 21.362 -13.097 1.00 0.00 C ATOM 68 OE1 GLN A 5 -23.380 20.302 -12.575 1.00 0.00 O ATOM 69 NE2 GLN A 5 -22.722 22.059 -13.655 1.00 0.00 N ATOM 0 H GLN A 5 -26.832 22.469 -14.771 1.00 0.00 H new ATOM 0 HA GLN A 5 -26.200 20.165 -15.109 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -26.960 21.190 -12.277 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -25.768 19.933 -12.542 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -25.245 22.463 -14.041 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -25.196 22.634 -12.297 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -22.935 22.951 -14.101 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -21.763 21.710 -13.644 1.00 0.00 H new ATOM 78 N CYS A 6 -28.867 19.531 -13.291 1.00 0.00 N ATOM 79 CA CYS A 6 -29.943 18.599 -12.935 1.00 0.00 C ATOM 80 C CYS A 6 -31.246 18.826 -13.677 1.00 0.00 C ATOM 81 O CYS A 6 -31.971 17.874 -13.977 1.00 0.00 O ATOM 82 CB CYS A 6 -30.187 18.830 -11.459 1.00 0.00 C ATOM 83 SG CYS A 6 -28.832 18.295 -10.384 1.00 0.00 S ATOM 0 H CYS A 6 -29.006 20.446 -12.863 1.00 0.00 H new ATOM 0 HA CYS A 6 -29.633 17.587 -13.197 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -30.367 19.892 -11.295 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -31.096 18.304 -11.167 1.00 0.00 H new ATOM 88 N CYS A 7 -31.546 20.085 -13.955 1.00 0.00 N ATOM 89 CA CYS A 7 -32.770 20.534 -14.613 1.00 0.00 C ATOM 90 C CYS A 7 -32.906 19.952 -16.034 1.00 0.00 C ATOM 91 O CYS A 7 -33.994 19.537 -16.427 1.00 0.00 O ATOM 92 CB CYS A 7 -32.660 22.059 -14.583 1.00 0.00 C ATOM 93 SG CYS A 7 -34.148 23.058 -14.951 1.00 0.00 S ATOM 0 H CYS A 7 -30.920 20.856 -13.720 1.00 0.00 H new ATOM 0 HA CYS A 7 -33.676 20.190 -14.115 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -32.307 22.345 -13.592 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -31.885 22.348 -15.293 1.00 0.00 H new ATOM 98 N ALA A 8 -31.805 19.864 -16.782 1.00 0.00 N ATOM 99 CA ALA A 8 -31.556 18.849 -17.810 1.00 0.00 C ATOM 100 C ALA A 8 -31.020 17.579 -17.132 1.00 0.00 C ATOM 101 O ALA A 8 -30.162 17.662 -16.237 1.00 0.00 O ATOM 102 CB ALA A 8 -30.535 19.453 -18.788 1.00 0.00 C ATOM 0 H ALA A 8 -31.032 20.522 -16.686 1.00 0.00 H new ATOM 0 HA ALA A 8 -32.460 18.572 -18.353 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -30.316 18.732 -19.576 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -30.947 20.360 -19.230 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -29.617 19.695 -18.252 1.00 0.00 H new ATOM 108 N SER A 9 -31.585 16.418 -17.504 1.00 0.00 N ATOM 109 CA SER A 9 -31.659 15.222 -16.661 1.00 0.00 C ATOM 110 C SER A 9 -30.338 14.489 -16.376 1.00 0.00 C ATOM 111 O SER A 9 -29.209 14.939 -16.571 1.00 0.00 O ATOM 112 CB SER A 9 -32.652 14.324 -17.371 1.00 0.00 C ATOM 113 OG SER A 9 -33.235 13.334 -16.548 1.00 0.00 O ATOM 0 H SER A 9 -32.012 16.286 -18.421 1.00 0.00 H new ATOM 0 HA SER A 9 -31.957 15.518 -15.655 1.00 0.00 H new ATOM 0 HB2 SER A 9 -33.445 14.942 -17.793 1.00 0.00 H new ATOM 0 HB3 SER A 9 -32.150 13.836 -18.206 1.00 0.00 H new ATOM 0 HG SER A 9 -33.815 13.761 -15.883 1.00 0.00 H new ATOM 119 N VAL A 10 -30.579 13.305 -15.855 1.00 0.00 N ATOM 120 CA VAL A 10 -30.492 13.018 -14.447 1.00 0.00 C ATOM 121 C VAL A 10 -29.080 13.123 -13.822 1.00 0.00 C ATOM 122 O VAL A 10 -28.121 12.561 -14.343 1.00 0.00 O ATOM 123 CB VAL A 10 -31.209 11.679 -14.260 1.00 0.00 C ATOM 124 CG1 VAL A 10 -30.588 10.559 -15.096 1.00 0.00 C ATOM 125 CG2 VAL A 10 -31.419 11.316 -12.813 1.00 0.00 C ATOM 0 H VAL A 10 -30.847 12.497 -16.417 1.00 0.00 H new ATOM 0 HA VAL A 10 -30.984 13.798 -13.867 1.00 0.00 H new ATOM 0 HB VAL A 10 -32.214 11.813 -14.659 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -31.135 9.632 -14.926 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -30.640 10.822 -16.153 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -29.546 10.424 -14.807 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -31.932 10.356 -12.749 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -30.454 11.245 -12.312 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -32.023 12.083 -12.329 1.00 0.00 H new ATOM 135 N CYS A 11 -28.975 13.853 -12.708 1.00 0.00 N ATOM 136 CA CYS A 11 -27.695 14.264 -12.105 1.00 0.00 C ATOM 137 C CYS A 11 -27.314 13.435 -10.877 1.00 0.00 C ATOM 138 O CYS A 11 -28.162 13.096 -10.053 1.00 0.00 O ATOM 139 CB CYS A 11 -27.760 15.759 -11.766 1.00 0.00 C ATOM 140 SG CYS A 11 -28.970 16.262 -10.521 1.00 0.00 S ATOM 0 H CYS A 11 -29.788 14.183 -12.188 1.00 0.00 H new ATOM 0 HA CYS A 11 -26.907 14.081 -12.836 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -26.773 16.073 -11.427 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -27.971 16.307 -12.685 1.00 0.00 H new ATOM 145 N SER A 12 -26.019 13.133 -10.744 1.00 0.00 N ATOM 146 CA SER A 12 -25.388 12.461 -9.671 1.00 0.00 C ATOM 147 C SER A 12 -25.324 13.288 -8.421 1.00 0.00 C ATOM 148 O SER A 12 -25.396 14.508 -8.405 1.00 0.00 O ATOM 149 CB SER A 12 -23.965 12.159 -10.139 1.00 0.00 C ATOM 150 OG SER A 12 -23.826 11.887 -11.533 1.00 0.00 O ATOM 0 H SER A 12 -25.348 13.389 -11.468 1.00 0.00 H new ATOM 0 HA SER A 12 -25.958 11.566 -9.421 1.00 0.00 H new ATOM 0 HB2 SER A 12 -23.329 13.008 -9.886 1.00 0.00 H new ATOM 0 HB3 SER A 12 -23.590 11.302 -9.579 1.00 0.00 H new ATOM 0 HG SER A 12 -22.885 11.708 -11.739 1.00 0.00 H new ATOM 156 N LEU A 13 -24.939 12.563 -7.405 1.00 0.00 N ATOM 157 CA LEU A 13 -24.442 13.072 -6.140 1.00 0.00 C ATOM 158 C LEU A 13 -23.311 14.012 -6.435 1.00 0.00 C ATOM 159 O LEU A 13 -23.259 15.081 -5.901 1.00 0.00 O ATOM 160 CB LEU A 13 -23.910 11.801 -5.482 1.00 0.00 C ATOM 161 CG LEU A 13 -24.950 10.656 -5.328 1.00 0.00 C ATOM 162 CD1 LEU A 13 -24.326 9.365 -5.764 1.00 0.00 C ATOM 163 CD2 LEU A 13 -25.493 10.726 -3.929 1.00 0.00 C ATOM 0 H LEU A 13 -24.962 11.544 -7.432 1.00 0.00 H new ATOM 0 HA LEU A 13 -25.170 13.605 -5.529 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -23.069 11.431 -6.068 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -23.523 12.055 -4.495 1.00 0.00 H new ATOM 0 HG LEU A 13 -25.820 10.750 -5.978 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -25.050 8.557 -5.659 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -24.019 9.443 -6.807 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -23.455 9.154 -5.144 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -26.228 9.935 -3.784 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -24.678 10.599 -3.216 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -25.967 11.695 -3.771 1.00 0.00 H new ATOM 175 N TYR A 14 -22.452 13.721 -7.394 1.00 0.00 N ATOM 176 CA TYR A 14 -21.306 14.595 -7.623 1.00 0.00 C ATOM 177 C TYR A 14 -21.407 15.826 -8.475 1.00 0.00 C ATOM 178 O TYR A 14 -20.449 16.554 -8.785 1.00 0.00 O ATOM 179 CB TYR A 14 -20.414 13.605 -8.299 1.00 0.00 C ATOM 180 CG TYR A 14 -20.204 12.385 -7.549 1.00 0.00 C ATOM 181 CD1 TYR A 14 -19.711 12.548 -6.271 1.00 0.00 C ATOM 182 CD2 TYR A 14 -20.765 11.215 -8.003 1.00 0.00 C ATOM 183 CE1 TYR A 14 -19.747 11.451 -5.398 1.00 0.00 C ATOM 184 CE2 TYR A 14 -20.935 10.189 -7.101 1.00 0.00 C ATOM 185 CZ TYR A 14 -20.370 10.248 -5.804 1.00 0.00 C ATOM 186 OH TYR A 14 -20.499 9.224 -4.922 1.00 0.00 O ATOM 0 H TYR A 14 -22.517 12.913 -8.013 1.00 0.00 H new ATOM 0 HA TYR A 14 -21.028 15.075 -6.684 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -20.841 13.352 -9.270 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -19.448 14.073 -8.487 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -19.307 13.497 -5.951 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -21.063 11.104 -9.035 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -19.300 11.525 -4.418 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -21.511 9.322 -7.388 1.00 0.00 H new ATOM 0 HH TYR A 14 -20.950 8.471 -5.358 1.00 0.00 H new ATOM 196 N GLN A 15 -22.628 16.032 -8.818 1.00 0.00 N ATOM 197 CA GLN A 15 -23.160 17.331 -9.168 1.00 0.00 C ATOM 198 C GLN A 15 -23.685 18.070 -7.949 1.00 0.00 C ATOM 199 O GLN A 15 -23.361 19.220 -7.724 1.00 0.00 O ATOM 200 CB GLN A 15 -24.235 17.063 -10.182 1.00 0.00 C ATOM 201 CG GLN A 15 -23.649 16.258 -11.329 1.00 0.00 C ATOM 202 CD GLN A 15 -24.344 16.353 -12.662 1.00 0.00 C ATOM 203 OE1 GLN A 15 -24.882 15.377 -13.173 1.00 0.00 O ATOM 204 NE2 GLN A 15 -24.376 17.506 -13.304 1.00 0.00 N ATOM 0 H GLN A 15 -23.321 15.285 -8.869 1.00 0.00 H new ATOM 0 HA GLN A 15 -22.391 17.985 -9.578 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -25.058 16.517 -9.721 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -24.644 18.003 -10.553 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -22.613 16.569 -11.465 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -23.631 15.210 -11.031 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -23.934 18.330 -12.895 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -24.843 17.573 -14.209 1.00 0.00 H new ATOM 213 N LEU A 16 -24.395 17.316 -7.134 1.00 0.00 N ATOM 214 CA LEU A 16 -25.151 17.648 -5.912 1.00 0.00 C ATOM 215 C LEU A 16 -24.371 17.954 -4.624 1.00 0.00 C ATOM 216 O LEU A 16 -24.451 19.038 -4.065 1.00 0.00 O ATOM 217 CB LEU A 16 -26.115 16.446 -5.836 1.00 0.00 C ATOM 218 CG LEU A 16 -27.211 16.469 -6.936 1.00 0.00 C ATOM 219 CD1 LEU A 16 -28.044 15.229 -6.828 1.00 0.00 C ATOM 220 CD2 LEU A 16 -27.972 17.765 -6.969 1.00 0.00 C ATOM 0 H LEU A 16 -24.474 16.318 -7.328 1.00 0.00 H new ATOM 0 HA LEU A 16 -25.630 18.624 -5.983 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -25.542 15.523 -5.923 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -26.593 16.433 -4.856 1.00 0.00 H new ATOM 0 HG LEU A 16 -26.747 16.444 -7.922 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -28.815 15.240 -7.598 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -27.410 14.352 -6.962 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -28.514 15.191 -5.845 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -28.725 17.725 -7.756 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -28.460 17.925 -6.008 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -27.283 18.586 -7.167 1.00 0.00 H new ATOM 232 N GLU A 17 -23.633 17.007 -4.120 1.00 0.00 N ATOM 233 CA GLU A 17 -22.687 16.989 -2.977 1.00 0.00 C ATOM 234 C GLU A 17 -21.539 17.928 -3.131 1.00 0.00 C ATOM 235 O GLU A 17 -21.036 18.565 -2.191 1.00 0.00 O ATOM 236 CB GLU A 17 -22.020 15.610 -3.052 1.00 0.00 C ATOM 237 CG GLU A 17 -23.041 14.530 -2.739 1.00 0.00 C ATOM 238 CD GLU A 17 -22.419 13.189 -2.316 1.00 0.00 C ATOM 239 OE1 GLU A 17 -21.310 12.759 -2.656 1.00 0.00 O ATOM 240 OE2 GLU A 17 -23.210 12.447 -1.511 1.00 0.00 O ATOM 0 H GLU A 17 -23.668 16.081 -4.547 1.00 0.00 H new ATOM 0 HA GLU A 17 -23.242 17.241 -2.074 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -21.602 15.451 -4.046 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -21.192 15.557 -2.345 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -23.696 14.883 -1.942 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -23.666 14.369 -3.618 1.00 0.00 H new ATOM 248 N ASN A 18 -21.098 17.960 -4.392 1.00 0.00 N ATOM 249 CA ASN A 18 -19.871 18.561 -4.927 1.00 0.00 C ATOM 250 C ASN A 18 -19.529 19.936 -4.372 1.00 0.00 C ATOM 251 O ASN A 18 -18.395 20.299 -4.083 1.00 0.00 O ATOM 252 CB ASN A 18 -20.247 18.663 -6.399 1.00 0.00 C ATOM 253 CG ASN A 18 -19.213 19.106 -7.392 1.00 0.00 C ATOM 254 OD1 ASN A 18 -19.308 19.995 -8.217 1.00 0.00 O ATOM 255 ND2 ASN A 18 -18.268 18.254 -7.340 1.00 0.00 N ATOM 0 H ASN A 18 -21.643 17.524 -5.136 1.00 0.00 H new ATOM 0 HA ASN A 18 -18.982 17.980 -4.681 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -20.605 17.683 -6.714 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -21.090 19.350 -6.475 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -17.514 18.287 -8.026 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -18.265 17.539 -6.613 1.00 0.00 H new ATOM 262 N TYR A 19 -20.617 20.659 -4.250 1.00 0.00 N ATOM 263 CA TYR A 19 -20.846 22.048 -3.988 1.00 0.00 C ATOM 264 C TYR A 19 -20.259 22.518 -2.660 1.00 0.00 C ATOM 265 O TYR A 19 -19.399 23.381 -2.508 1.00 0.00 O ATOM 266 CB TYR A 19 -22.382 22.203 -3.944 1.00 0.00 C ATOM 267 CG TYR A 19 -22.993 22.549 -5.247 1.00 0.00 C ATOM 268 CD1 TYR A 19 -23.025 23.870 -5.740 1.00 0.00 C ATOM 269 CD2 TYR A 19 -22.639 21.531 -6.103 1.00 0.00 C ATOM 270 CE1 TYR A 19 -22.423 24.124 -6.972 1.00 0.00 C ATOM 271 CE2 TYR A 19 -21.576 21.884 -6.901 1.00 0.00 C ATOM 272 CZ TYR A 19 -21.485 23.180 -7.444 1.00 0.00 C ATOM 273 OH TYR A 19 -20.556 23.503 -8.386 1.00 0.00 O ATOM 0 H TYR A 19 -21.517 20.190 -4.353 1.00 0.00 H new ATOM 0 HA TYR A 19 -20.363 22.651 -4.757 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -22.820 21.272 -3.586 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -22.638 22.975 -3.219 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -23.501 24.661 -5.180 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -23.135 20.573 -6.143 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -22.665 25.008 -7.543 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -20.803 21.160 -7.113 1.00 0.00 H new ATOM 0 HH TYR A 19 -20.994 23.604 -9.257 1.00 0.00 H new ATOM 283 N CYS A 20 -20.852 21.861 -1.693 1.00 0.00 N ATOM 284 CA CYS A 20 -21.004 22.206 -0.288 1.00 0.00 C ATOM 285 C CYS A 20 -19.669 22.387 0.466 1.00 0.00 C ATOM 286 O CYS A 20 -18.902 21.440 0.692 1.00 0.00 O ATOM 287 CB CYS A 20 -21.797 20.981 0.181 1.00 0.00 C ATOM 288 SG CYS A 20 -22.152 20.791 1.940 1.00 0.00 S ATOM 0 H CYS A 20 -21.295 20.963 -1.890 1.00 0.00 H new ATOM 0 HA CYS A 20 -21.478 23.171 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -22.750 20.983 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -21.254 20.093 -0.143 1.00 0.00 H new ATOM 293 N ASN A 21 -19.411 23.637 0.884 1.00 0.00 N ATOM 294 CA ASN A 21 -18.285 24.140 1.664 1.00 0.00 C ATOM 295 C ASN A 21 -18.351 23.772 3.165 1.00 0.00 C ATOM 296 O ASN A 21 -19.347 24.150 3.815 1.00 0.00 O ATOM 297 CB ASN A 21 -18.348 25.664 1.451 1.00 0.00 C ATOM 298 CG ASN A 21 -17.253 26.443 2.175 1.00 0.00 C ATOM 299 OD1 ASN A 21 -16.106 26.525 1.746 1.00 0.00 O ATOM 300 ND2 ASN A 21 -17.590 27.044 3.289 1.00 0.00 N ATOM 301 OXT ASN A 21 -17.384 23.143 3.652 1.00 0.00 O ATOM 0 H ASN A 21 -20.057 24.393 0.656 1.00 0.00 H new ATOM 0 HA ASN A 21 -17.346 23.693 1.337 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -18.282 25.873 0.383 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -19.319 26.027 1.787 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -16.897 27.585 3.806 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -18.545 26.971 3.639 1.00 0.00 H new ATOM 309 N PHE B 1 -31.526 6.128 -6.874 1.00 0.00 N ATOM 310 CA PHE B 1 -30.619 6.777 -5.898 1.00 0.00 C ATOM 311 C PHE B 1 -31.200 8.103 -5.393 1.00 0.00 C ATOM 312 O PHE B 1 -32.407 8.340 -5.477 1.00 0.00 O ATOM 313 CB PHE B 1 -29.172 6.930 -6.457 1.00 0.00 C ATOM 314 CG PHE B 1 -28.203 6.711 -5.346 1.00 0.00 C ATOM 315 CD1 PHE B 1 -27.339 7.705 -4.808 1.00 0.00 C ATOM 316 CD2 PHE B 1 -28.340 5.470 -4.718 1.00 0.00 C ATOM 317 CE1 PHE B 1 -26.712 7.422 -3.580 1.00 0.00 C ATOM 318 CE2 PHE B 1 -27.785 5.254 -3.470 1.00 0.00 C ATOM 319 CZ PHE B 1 -26.946 6.221 -2.893 1.00 0.00 C ATOM 0 H1 PHE B 1 -31.688 5.140 -6.593 1.00 0.00 H new ATOM 0 H2 PHE B 1 -32.434 6.635 -6.895 1.00 0.00 H new ATOM 0 H3 PHE B 1 -31.094 6.153 -7.820 1.00 0.00 H new ATOM 0 HA PHE B 1 -30.540 6.117 -5.034 1.00 0.00 H new ATOM 0 HB2 PHE B 1 -28.998 6.210 -7.257 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -29.036 7.923 -6.886 1.00 0.00 H new ATOM 0 HD1 PHE B 1 -27.171 8.640 -5.322 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -28.882 4.676 -5.210 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -26.034 8.148 -3.156 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -27.997 4.339 -2.937 1.00 0.00 H new ATOM 0 HZ PHE B 1 -26.486 6.043 -1.932 1.00 0.00 H new ATOM 331 N VAL B 2 -30.320 8.990 -4.928 1.00 0.00 N ATOM 332 CA VAL B 2 -30.549 10.415 -4.684 1.00 0.00 C ATOM 333 C VAL B 2 -30.811 11.138 -5.979 1.00 0.00 C ATOM 334 O VAL B 2 -31.494 12.162 -6.031 1.00 0.00 O ATOM 335 CB VAL B 2 -29.267 11.000 -4.090 1.00 0.00 C ATOM 336 CG1 VAL B 2 -29.121 12.542 -4.020 1.00 0.00 C ATOM 337 CG2 VAL B 2 -29.124 10.475 -2.665 1.00 0.00 C ATOM 0 H VAL B 2 -29.366 8.714 -4.696 1.00 0.00 H new ATOM 0 HA VAL B 2 -31.405 10.531 -4.019 1.00 0.00 H new ATOM 0 HB VAL B 2 -28.495 10.682 -4.791 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -28.159 12.797 -3.575 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -29.177 12.959 -5.026 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -29.924 12.956 -3.410 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -28.215 10.878 -2.218 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -29.987 10.784 -2.075 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -29.068 9.387 -2.682 1.00 0.00 H new ATOM 347 N ASN B 3 -30.167 10.622 -7.017 1.00 0.00 N ATOM 348 CA ASN B 3 -30.149 11.180 -8.378 1.00 0.00 C ATOM 349 C ASN B 3 -31.552 11.462 -8.926 1.00 0.00 C ATOM 350 O ASN B 3 -32.494 10.676 -8.756 1.00 0.00 O ATOM 351 CB ASN B 3 -29.490 10.181 -9.333 1.00 0.00 C ATOM 352 CG ASN B 3 -28.006 10.085 -9.360 1.00 0.00 C ATOM 353 OD1 ASN B 3 -27.510 10.098 -8.153 1.00 0.00 O flip ATOM 354 ND2 ASN B 3 -27.345 9.823 -10.355 1.00 0.00 N flip ATOM 0 H ASN B 3 -29.617 9.767 -6.939 1.00 0.00 H new ATOM 0 HA ASN B 3 -29.598 12.119 -8.316 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -29.880 9.191 -9.095 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -29.823 10.421 -10.343 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -27.785 9.828 -11.275 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -26.354 9.600 -10.265 1.00 0.00 H new ATOM 361 N GLN B 4 -31.654 12.618 -9.561 1.00 0.00 N ATOM 362 CA GLN B 4 -32.865 13.315 -9.891 1.00 0.00 C ATOM 363 C GLN B 4 -32.712 14.358 -11.004 1.00 0.00 C ATOM 364 O GLN B 4 -31.731 14.490 -11.731 1.00 0.00 O ATOM 365 CB GLN B 4 -33.385 13.925 -8.568 1.00 0.00 C ATOM 366 CG GLN B 4 -32.754 15.248 -8.142 1.00 0.00 C ATOM 367 CD GLN B 4 -33.011 15.535 -6.655 1.00 0.00 C ATOM 368 OE1 GLN B 4 -33.823 16.383 -6.316 1.00 0.00 O ATOM 369 NE2 GLN B 4 -32.364 14.846 -5.742 1.00 0.00 N ATOM 0 H GLN B 4 -30.826 13.122 -9.878 1.00 0.00 H new ATOM 0 HA GLN B 4 -33.585 12.616 -10.317 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -34.461 14.072 -8.658 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -33.228 13.198 -7.771 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -31.681 15.218 -8.329 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -33.160 16.059 -8.747 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -31.686 14.138 -6.023 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -32.540 15.019 -4.752 1.00 0.00 H new ATOM 378 N HIS B 5 -33.848 15.009 -11.057 1.00 0.00 N ATOM 379 CA HIS B 5 -34.671 15.434 -12.201 1.00 0.00 C ATOM 380 C HIS B 5 -34.804 16.952 -12.270 1.00 0.00 C ATOM 381 O HIS B 5 -34.804 17.608 -13.314 1.00 0.00 O ATOM 382 CB HIS B 5 -36.055 14.816 -11.947 1.00 0.00 C ATOM 383 CG HIS B 5 -36.408 13.597 -12.784 1.00 0.00 C ATOM 384 ND1 HIS B 5 -35.966 12.399 -12.253 1.00 0.00 N ATOM 385 CD2 HIS B 5 -35.984 13.642 -14.086 1.00 0.00 C ATOM 386 CE1 HIS B 5 -34.814 12.248 -12.913 1.00 0.00 C ATOM 387 NE2 HIS B 5 -35.005 12.674 -14.177 1.00 0.00 N ATOM 0 H HIS B 5 -34.291 15.300 -10.186 1.00 0.00 H new ATOM 0 HA HIS B 5 -34.222 15.115 -13.141 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -36.119 14.540 -10.895 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -36.810 15.582 -12.122 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -36.399 11.798 -11.552 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -36.339 14.294 -14.871 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -33.894 11.855 -12.506 1.00 0.00 H new ATOM 395 N LEU B 6 -35.007 17.447 -11.070 1.00 0.00 N ATOM 396 CA LEU B 6 -35.419 18.794 -10.806 1.00 0.00 C ATOM 397 C LEU B 6 -34.389 19.884 -11.092 1.00 0.00 C ATOM 398 O LEU B 6 -33.197 19.658 -11.300 1.00 0.00 O ATOM 399 CB LEU B 6 -36.069 18.937 -9.415 1.00 0.00 C ATOM 400 CG LEU B 6 -37.568 19.367 -9.344 1.00 0.00 C ATOM 401 CD1 LEU B 6 -37.682 20.673 -8.558 1.00 0.00 C ATOM 402 CD2 LEU B 6 -38.301 19.587 -10.686 1.00 0.00 C ATOM 0 H LEU B 6 -34.883 16.894 -10.222 1.00 0.00 H new ATOM 0 HA LEU B 6 -36.185 18.983 -11.558 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -35.972 17.980 -8.902 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -35.487 19.663 -8.848 1.00 0.00 H new ATOM 0 HG LEU B 6 -38.054 18.514 -8.871 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -38.728 20.976 -8.506 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -37.297 20.525 -7.549 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -37.103 21.450 -9.057 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -39.332 19.882 -10.493 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -37.799 20.372 -11.251 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -38.290 18.662 -11.263 1.00 0.00 H new ATOM 414 N CYS B 7 -34.954 21.080 -11.030 1.00 0.00 N ATOM 415 CA CYS B 7 -34.384 22.384 -11.275 1.00 0.00 C ATOM 416 C CYS B 7 -34.168 23.154 -9.946 1.00 0.00 C ATOM 417 O CYS B 7 -34.621 22.751 -8.866 1.00 0.00 O ATOM 418 CB CYS B 7 -35.462 22.991 -12.165 1.00 0.00 C ATOM 419 SG CYS B 7 -35.648 22.258 -13.826 1.00 0.00 S ATOM 0 H CYS B 7 -35.939 21.162 -10.776 1.00 0.00 H new ATOM 0 HA CYS B 7 -33.394 22.393 -11.730 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -36.418 22.911 -11.647 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -35.250 24.054 -12.282 1.00 0.00 H new ATOM 424 N GLY B 8 -33.534 24.320 -10.028 1.00 0.00 N ATOM 425 CA GLY B 8 -33.499 25.274 -8.911 1.00 0.00 C ATOM 426 C GLY B 8 -32.506 24.983 -7.808 1.00 0.00 C ATOM 427 O GLY B 8 -31.615 24.144 -7.843 1.00 0.00 O ATOM 0 H GLY B 8 -33.033 24.633 -10.859 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -33.282 26.263 -9.314 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -34.495 25.321 -8.470 1.00 0.00 H new ATOM 431 N SER B 9 -32.809 25.679 -6.728 1.00 0.00 N ATOM 432 CA SER B 9 -32.183 25.696 -5.397 1.00 0.00 C ATOM 433 C SER B 9 -33.011 24.969 -4.397 1.00 0.00 C ATOM 434 O SER B 9 -33.211 25.316 -3.235 1.00 0.00 O ATOM 435 CB SER B 9 -31.954 27.124 -4.990 1.00 0.00 C ATOM 436 OG SER B 9 -30.956 27.758 -5.799 1.00 0.00 O ATOM 0 H SER B 9 -33.595 26.329 -6.756 1.00 0.00 H new ATOM 0 HA SER B 9 -31.226 25.176 -5.441 1.00 0.00 H new ATOM 0 HB2 SER B 9 -32.890 27.678 -5.068 1.00 0.00 H new ATOM 0 HB3 SER B 9 -31.649 27.159 -3.944 1.00 0.00 H new ATOM 0 HG SER B 9 -30.837 28.685 -5.505 1.00 0.00 H new ATOM 442 N HIS B 10 -33.402 23.829 -4.913 1.00 0.00 N ATOM 443 CA HIS B 10 -34.291 22.852 -4.370 1.00 0.00 C ATOM 444 C HIS B 10 -33.907 21.406 -4.373 1.00 0.00 C ATOM 445 O HIS B 10 -34.390 20.563 -3.643 1.00 0.00 O ATOM 446 CB HIS B 10 -35.477 23.010 -5.300 1.00 0.00 C ATOM 447 CG HIS B 10 -36.745 22.727 -4.611 1.00 0.00 C ATOM 448 ND1 HIS B 10 -37.812 21.908 -5.001 1.00 0.00 N ATOM 449 CD2 HIS B 10 -36.989 23.278 -3.410 1.00 0.00 C ATOM 450 CE1 HIS B 10 -38.672 22.001 -3.975 1.00 0.00 C ATOM 451 NE2 HIS B 10 -38.215 22.805 -2.997 1.00 0.00 N ATOM 0 H HIS B 10 -33.060 23.539 -5.829 1.00 0.00 H new ATOM 0 HA HIS B 10 -34.395 23.043 -3.302 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -35.496 24.025 -5.697 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -35.366 22.337 -6.150 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -36.347 23.960 -2.872 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -39.622 21.489 -3.938 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -38.686 23.022 -2.119 1.00 0.00 H new ATOM 459 N LEU B 11 -32.882 21.273 -5.144 1.00 0.00 N ATOM 460 CA LEU B 11 -31.657 20.629 -4.773 1.00 0.00 C ATOM 461 C LEU B 11 -30.392 21.412 -4.640 1.00 0.00 C ATOM 462 O LEU B 11 -29.254 20.996 -4.871 1.00 0.00 O ATOM 463 CB LEU B 11 -31.563 19.327 -5.574 1.00 0.00 C ATOM 464 CG LEU B 11 -31.591 19.481 -7.112 1.00 0.00 C ATOM 465 CD1 LEU B 11 -33.032 19.618 -7.658 1.00 0.00 C ATOM 466 CD2 LEU B 11 -30.802 20.678 -7.638 1.00 0.00 C ATOM 0 H LEU B 11 -32.870 21.627 -6.101 1.00 0.00 H new ATOM 0 HA LEU B 11 -31.739 20.438 -3.703 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -30.641 18.817 -5.295 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -32.388 18.679 -5.277 1.00 0.00 H new ATOM 0 HG LEU B 11 -31.120 18.564 -7.465 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -33.002 19.724 -8.742 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -33.606 18.729 -7.396 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -33.505 20.498 -7.221 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -30.874 20.712 -8.725 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -31.212 21.597 -7.218 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -29.756 20.581 -7.347 1.00 0.00 H new ATOM 478 N VAL B 12 -30.643 22.502 -3.928 1.00 0.00 N ATOM 479 CA VAL B 12 -29.909 22.993 -2.794 1.00 0.00 C ATOM 480 C VAL B 12 -30.703 22.877 -1.524 1.00 0.00 C ATOM 481 O VAL B 12 -30.175 22.639 -0.475 1.00 0.00 O ATOM 482 CB VAL B 12 -29.681 24.440 -3.092 1.00 0.00 C ATOM 483 CG1 VAL B 12 -29.377 25.301 -1.897 1.00 0.00 C ATOM 484 CG2 VAL B 12 -28.904 24.627 -4.382 1.00 0.00 C ATOM 0 H VAL B 12 -31.432 23.107 -4.156 1.00 0.00 H new ATOM 0 HA VAL B 12 -28.991 22.424 -2.646 1.00 0.00 H new ATOM 0 HB VAL B 12 -30.637 24.903 -3.337 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -29.228 26.332 -2.219 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -30.210 25.257 -1.195 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -28.472 24.939 -1.409 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -28.757 25.691 -4.567 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -27.935 24.136 -4.297 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -29.462 24.189 -5.210 1.00 0.00 H new ATOM 494 N GLU B 13 -32.007 22.983 -1.637 1.00 0.00 N ATOM 495 CA GLU B 13 -32.899 22.634 -0.532 1.00 0.00 C ATOM 496 C GLU B 13 -33.477 21.234 -0.535 1.00 0.00 C ATOM 497 O GLU B 13 -34.417 20.846 0.169 1.00 0.00 O ATOM 498 CB GLU B 13 -33.930 23.722 -0.379 1.00 0.00 C ATOM 499 CG GLU B 13 -33.294 25.074 -0.050 1.00 0.00 C ATOM 500 CD GLU B 13 -34.324 26.216 -0.027 1.00 0.00 C ATOM 501 OE1 GLU B 13 -35.508 26.099 -0.357 1.00 0.00 O ATOM 502 OE2 GLU B 13 -33.808 27.402 0.370 1.00 0.00 O ATOM 0 H GLU B 13 -32.483 23.307 -2.479 1.00 0.00 H new ATOM 0 HA GLU B 13 -32.278 22.584 0.362 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -34.506 23.807 -1.300 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -34.630 23.449 0.411 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -32.800 25.014 0.920 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -32.523 25.299 -0.787 1.00 0.00 H new ATOM 510 N ALA B 14 -32.696 20.512 -1.272 1.00 0.00 N ATOM 511 CA ALA B 14 -32.195 19.204 -0.911 1.00 0.00 C ATOM 512 C ALA B 14 -30.778 19.150 -0.386 1.00 0.00 C ATOM 513 O ALA B 14 -30.486 18.421 0.557 1.00 0.00 O ATOM 514 CB ALA B 14 -32.247 18.369 -2.167 1.00 0.00 C ATOM 0 H ALA B 14 -32.369 20.823 -2.187 1.00 0.00 H new ATOM 0 HA ALA B 14 -32.818 18.851 -0.089 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -31.878 17.366 -1.953 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -33.276 18.309 -2.522 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -31.624 18.828 -2.935 1.00 0.00 H new ATOM 520 N LEU B 15 -29.856 19.859 -1.009 1.00 0.00 N ATOM 521 CA LEU B 15 -28.451 19.585 -0.758 1.00 0.00 C ATOM 522 C LEU B 15 -28.054 19.990 0.678 1.00 0.00 C ATOM 523 O LEU B 15 -27.326 19.315 1.399 1.00 0.00 O ATOM 524 CB LEU B 15 -27.602 20.084 -1.959 1.00 0.00 C ATOM 525 CG LEU B 15 -26.551 21.182 -1.783 1.00 0.00 C ATOM 526 CD1 LEU B 15 -27.035 22.385 -0.971 1.00 0.00 C ATOM 527 CD2 LEU B 15 -25.378 20.649 -1.021 1.00 0.00 C ATOM 0 H LEU B 15 -30.044 20.609 -1.675 1.00 0.00 H new ATOM 0 HA LEU B 15 -28.226 18.519 -0.736 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -27.089 19.214 -2.369 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -28.300 20.431 -2.721 1.00 0.00 H new ATOM 0 HG LEU B 15 -26.310 21.497 -2.798 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -26.232 23.118 -0.892 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -27.892 22.839 -1.468 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -27.326 22.057 0.027 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -24.634 21.437 -0.900 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -25.707 20.306 -0.040 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -24.938 19.815 -1.568 1.00 0.00 H new ATOM 539 N TYR B 16 -28.690 21.034 1.185 1.00 0.00 N ATOM 540 CA TYR B 16 -28.594 21.561 2.546 1.00 0.00 C ATOM 541 C TYR B 16 -28.923 20.528 3.600 1.00 0.00 C ATOM 542 O TYR B 16 -28.324 20.477 4.677 1.00 0.00 O ATOM 543 CB TYR B 16 -29.635 22.624 2.548 1.00 0.00 C ATOM 544 CG TYR B 16 -29.549 23.773 3.523 1.00 0.00 C ATOM 545 CD1 TYR B 16 -30.302 24.763 2.896 1.00 0.00 C ATOM 546 CD2 TYR B 16 -28.224 24.063 3.900 1.00 0.00 C ATOM 547 CE1 TYR B 16 -29.567 25.434 1.903 1.00 0.00 C ATOM 548 CE2 TYR B 16 -27.488 24.933 3.076 1.00 0.00 C ATOM 549 CZ TYR B 16 -28.178 25.634 2.058 1.00 0.00 C ATOM 550 OH TYR B 16 -27.460 26.287 1.081 1.00 0.00 O ATOM 0 H TYR B 16 -29.337 21.580 0.616 1.00 0.00 H new ATOM 0 HA TYR B 16 -27.585 21.899 2.784 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -29.660 23.052 1.546 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -30.595 22.135 2.710 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -31.329 24.988 3.143 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -27.789 23.633 4.790 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -30.067 25.798 1.018 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -26.425 25.063 3.216 1.00 0.00 H new ATOM 0 HH TYR B 16 -26.961 25.632 0.549 1.00 0.00 H new ATOM 560 N LEU B 17 -29.889 19.705 3.221 1.00 0.00 N ATOM 561 CA LEU B 17 -30.591 18.708 3.972 1.00 0.00 C ATOM 562 C LEU B 17 -29.915 17.320 3.959 1.00 0.00 C ATOM 563 O LEU B 17 -30.201 16.436 4.760 1.00 0.00 O ATOM 564 CB LEU B 17 -32.017 18.727 3.410 1.00 0.00 C ATOM 565 CG LEU B 17 -32.751 20.062 3.609 1.00 0.00 C ATOM 566 CD1 LEU B 17 -34.217 19.881 3.224 1.00 0.00 C ATOM 567 CD2 LEU B 17 -32.729 20.592 5.038 1.00 0.00 C ATOM 0 H LEU B 17 -30.231 19.735 2.260 1.00 0.00 H new ATOM 0 HA LEU B 17 -30.588 18.934 5.038 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -31.979 18.501 2.344 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -32.594 17.933 3.884 1.00 0.00 H new ATOM 0 HG LEU B 17 -32.224 20.782 2.983 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -34.748 20.823 3.361 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -34.284 19.576 2.180 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -34.667 19.115 3.856 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -33.270 21.537 5.084 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -33.204 19.869 5.702 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -31.697 20.750 5.352 1.00 0.00 H new ATOM 579 N VAL B 18 -29.006 17.188 3.019 1.00 0.00 N ATOM 580 CA VAL B 18 -28.165 16.052 2.701 1.00 0.00 C ATOM 581 C VAL B 18 -26.805 16.164 3.368 1.00 0.00 C ATOM 582 O VAL B 18 -26.370 15.342 4.185 1.00 0.00 O ATOM 583 CB VAL B 18 -28.061 16.039 1.168 1.00 0.00 C ATOM 584 CG1 VAL B 18 -26.880 15.270 0.667 1.00 0.00 C ATOM 585 CG2 VAL B 18 -29.377 15.534 0.649 1.00 0.00 C ATOM 0 H VAL B 18 -28.816 17.964 2.385 1.00 0.00 H new ATOM 0 HA VAL B 18 -28.586 15.118 3.074 1.00 0.00 H new ATOM 0 HB VAL B 18 -27.877 17.044 0.789 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -26.863 15.299 -0.422 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -25.964 15.715 1.056 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -26.951 14.235 1.002 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -29.352 15.507 -0.440 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -29.559 14.530 1.033 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -30.177 16.198 0.977 1.00 0.00 H new ATOM 595 N CYS B 19 -26.140 17.220 2.980 1.00 0.00 N ATOM 596 CA CYS B 19 -24.742 17.484 3.188 1.00 0.00 C ATOM 597 C CYS B 19 -24.485 17.978 4.622 1.00 0.00 C ATOM 598 O CYS B 19 -23.503 17.608 5.278 1.00 0.00 O ATOM 599 CB CYS B 19 -24.409 18.563 2.178 1.00 0.00 C ATOM 600 SG CYS B 19 -22.623 18.805 2.066 1.00 0.00 S ATOM 0 H CYS B 19 -26.598 17.976 2.471 1.00 0.00 H new ATOM 0 HA CYS B 19 -24.128 16.593 3.061 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -24.805 18.288 1.201 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -24.890 19.498 2.465 1.00 0.00 H new ATOM 605 N GLY B 20 -25.502 18.679 5.131 1.00 0.00 N ATOM 606 CA GLY B 20 -25.752 18.879 6.561 1.00 0.00 C ATOM 607 C GLY B 20 -24.848 19.872 7.301 1.00 0.00 C ATOM 608 O GLY B 20 -25.156 21.051 7.431 1.00 0.00 O ATOM 0 H GLY B 20 -26.196 19.137 4.540 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -26.784 19.209 6.680 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -25.667 17.912 7.057 1.00 0.00 H new ATOM 612 N GLU B 21 -23.773 19.327 7.858 1.00 0.00 N ATOM 613 CA GLU B 21 -22.857 19.839 8.876 1.00 0.00 C ATOM 614 C GLU B 21 -22.320 21.259 8.713 1.00 0.00 C ATOM 615 O GLU B 21 -22.570 22.157 9.506 1.00 0.00 O ATOM 616 CB GLU B 21 -21.719 18.818 8.790 1.00 0.00 C ATOM 617 CG GLU B 21 -21.974 17.470 9.420 1.00 0.00 C ATOM 618 CD GLU B 21 -22.069 17.516 10.953 1.00 0.00 C ATOM 619 OE1 GLU B 21 -21.742 18.489 11.639 1.00 0.00 O ATOM 620 OE2 GLU B 21 -22.570 16.382 11.540 1.00 0.00 O ATOM 0 H GLU B 21 -23.484 18.392 7.569 1.00 0.00 H new ATOM 0 HA GLU B 21 -23.377 19.935 9.829 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -21.479 18.663 7.738 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -20.835 19.252 9.258 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -22.901 17.060 9.019 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -21.174 16.787 9.134 1.00 0.00 H new ATOM 628 N ARG B 22 -21.522 21.320 7.665 1.00 0.00 N ATOM 629 CA ARG B 22 -21.043 22.398 6.778 1.00 0.00 C ATOM 630 C ARG B 22 -21.845 23.694 6.730 1.00 0.00 C ATOM 631 O ARG B 22 -22.908 23.854 7.333 1.00 0.00 O ATOM 632 CB ARG B 22 -20.995 21.685 5.441 1.00 0.00 C ATOM 633 CG ARG B 22 -19.873 20.625 5.400 1.00 0.00 C ATOM 634 CD ARG B 22 -20.462 19.272 4.941 1.00 0.00 C ATOM 635 NE ARG B 22 -19.427 18.226 4.898 1.00 0.00 N ATOM 636 CZ ARG B 22 -19.620 16.922 4.836 1.00 0.00 C ATOM 637 NH1 ARG B 22 -20.804 16.383 4.892 1.00 0.00 N ATOM 638 NH2 ARG B 22 -18.603 16.120 4.707 1.00 0.00 N ATOM 0 H ARG B 22 -21.108 20.444 7.347 1.00 0.00 H new ATOM 0 HA ARG B 22 -20.098 22.803 7.139 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -21.955 21.206 5.249 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -20.837 22.413 4.645 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -19.084 20.941 4.718 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -19.419 20.521 6.386 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -21.259 18.970 5.621 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -20.910 19.384 3.954 1.00 0.00 H new ATOM 0 HE ARG B 22 -18.458 18.543 4.918 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -21.630 16.974 4.988 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -20.906 15.369 4.840 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -17.658 16.500 4.654 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -18.751 15.112 4.659 1.00 0.00 H new ATOM 652 N GLY B 23 -21.282 24.668 5.999 1.00 0.00 N ATOM 653 CA GLY B 23 -21.916 25.970 5.745 1.00 0.00 C ATOM 654 C GLY B 23 -21.549 26.558 4.377 1.00 0.00 C ATOM 655 O GLY B 23 -20.459 27.060 4.116 1.00 0.00 O ATOM 0 H GLY B 23 -20.365 24.573 5.563 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -22.999 25.859 5.808 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -21.621 26.670 6.526 1.00 0.00 H new ATOM 659 N PHE B 24 -22.555 26.391 3.535 1.00 0.00 N ATOM 660 CA PHE B 24 -22.391 25.871 2.184 1.00 0.00 C ATOM 661 C PHE B 24 -21.850 26.843 1.135 1.00 0.00 C ATOM 662 O PHE B 24 -21.534 28.004 1.399 1.00 0.00 O ATOM 663 CB PHE B 24 -23.737 25.244 1.812 1.00 0.00 C ATOM 664 CG PHE B 24 -23.899 23.901 2.367 1.00 0.00 C ATOM 665 CD1 PHE B 24 -23.475 23.616 3.658 1.00 0.00 C ATOM 666 CD2 PHE B 24 -24.634 22.960 1.669 1.00 0.00 C ATOM 667 CE1 PHE B 24 -24.029 22.555 4.339 1.00 0.00 C ATOM 668 CE2 PHE B 24 -25.215 21.911 2.347 1.00 0.00 C ATOM 669 CZ PHE B 24 -24.992 21.738 3.730 1.00 0.00 C ATOM 0 H PHE B 24 -23.522 26.615 3.772 1.00 0.00 H new ATOM 0 HA PHE B 24 -21.586 25.136 2.186 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -24.544 25.883 2.172 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -23.826 25.199 0.727 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -22.714 24.223 4.126 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -24.752 23.047 0.599 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -23.718 22.350 5.353 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -25.847 21.215 1.816 1.00 0.00 H new ATOM 0 HZ PHE B 24 -25.543 21.003 4.298 1.00 0.00 H new ATOM 679 N PHE B 25 -21.737 26.333 -0.085 1.00 0.00 N ATOM 680 CA PHE B 25 -21.227 26.908 -1.288 1.00 0.00 C ATOM 681 C PHE B 25 -21.678 28.310 -1.620 1.00 0.00 C ATOM 682 O PHE B 25 -20.941 29.206 -2.032 1.00 0.00 O ATOM 683 CB PHE B 25 -21.823 25.966 -2.325 1.00 0.00 C ATOM 684 CG PHE B 25 -21.283 26.287 -3.646 1.00 0.00 C ATOM 685 CD1 PHE B 25 -19.907 26.125 -3.757 1.00 0.00 C ATOM 686 CD2 PHE B 25 -22.039 26.936 -4.615 1.00 0.00 C ATOM 687 CE1 PHE B 25 -19.252 26.616 -4.885 1.00 0.00 C ATOM 688 CE2 PHE B 25 -21.404 27.302 -5.811 1.00 0.00 C ATOM 689 CZ PHE B 25 -20.003 27.199 -5.938 1.00 0.00 C ATOM 0 H PHE B 25 -22.048 25.377 -0.257 1.00 0.00 H new ATOM 0 HA PHE B 25 -20.143 27.004 -1.228 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -21.592 24.932 -2.068 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -22.909 26.057 -2.333 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -19.352 25.624 -2.978 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -23.085 27.152 -4.452 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -18.176 26.553 -4.957 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -21.992 27.665 -6.641 1.00 0.00 H new ATOM 0 HZ PHE B 25 -19.507 27.560 -6.827 1.00 0.00 H new ATOM 699 N TYR B 26 -22.985 28.357 -1.482 1.00 0.00 N ATOM 700 CA TYR B 26 -23.914 29.042 -2.363 1.00 0.00 C ATOM 701 C TYR B 26 -23.647 30.493 -2.795 1.00 0.00 C ATOM 702 O TYR B 26 -22.955 31.314 -2.191 1.00 0.00 O ATOM 703 CB TYR B 26 -25.300 28.931 -1.769 1.00 0.00 C ATOM 704 CG TYR B 26 -25.828 27.610 -2.157 1.00 0.00 C ATOM 705 CD1 TYR B 26 -26.065 27.348 -3.506 1.00 0.00 C ATOM 706 CD2 TYR B 26 -25.527 26.607 -1.233 1.00 0.00 C ATOM 707 CE1 TYR B 26 -25.996 26.026 -3.961 1.00 0.00 C ATOM 708 CE2 TYR B 26 -25.246 25.361 -1.754 1.00 0.00 C ATOM 709 CZ TYR B 26 -25.528 25.020 -3.077 1.00 0.00 C ATOM 710 OH TYR B 26 -25.188 23.782 -3.503 1.00 0.00 O ATOM 0 H TYR B 26 -23.458 27.892 -0.707 1.00 0.00 H new ATOM 0 HA TYR B 26 -23.778 28.517 -3.309 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -25.264 29.029 -0.684 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -25.944 29.728 -2.140 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -26.298 28.152 -4.189 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -25.515 26.796 -0.170 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -26.294 25.776 -4.968 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -24.790 24.621 -1.113 1.00 0.00 H new ATOM 0 HH TYR B 26 -24.426 23.845 -4.116 1.00 0.00 H new ATOM 720 N THR B 27 -24.332 30.763 -3.897 1.00 0.00 N ATOM 721 CA THR B 27 -23.930 31.633 -4.972 1.00 0.00 C ATOM 722 C THR B 27 -24.270 33.124 -4.811 1.00 0.00 C ATOM 723 O THR B 27 -23.559 33.924 -5.421 1.00 0.00 O ATOM 724 CB THR B 27 -24.534 30.964 -6.215 1.00 0.00 C ATOM 725 OG1 THR B 27 -25.898 30.651 -6.077 1.00 0.00 O ATOM 726 CG2 THR B 27 -23.869 29.614 -6.530 1.00 0.00 C ATOM 0 H THR B 27 -25.247 30.346 -4.067 1.00 0.00 H new ATOM 0 HA THR B 27 -22.845 31.718 -5.022 1.00 0.00 H new ATOM 0 HB THR B 27 -24.373 31.705 -6.998 1.00 0.00 H new ATOM 0 HG1 THR B 27 -26.222 30.230 -6.901 1.00 0.00 H new ATOM 0 HG21 THR B 27 -24.330 29.180 -7.417 1.00 0.00 H new ATOM 0 HG22 THR B 27 -22.805 29.766 -6.711 1.00 0.00 H new ATOM 0 HG23 THR B 27 -24.000 28.938 -5.685 1.00 0.00 H new