USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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: B 4 GLN : amide:sc= 0.642 K(o=1.4,f=-1.4) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.736 K(o=1.4,f=-4.4!) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.766 K(o=1.1,f=-0.04) USER MOD Set 2.2: A 15 GLN : amide:sc= 0.324 K(o=1.1,f=0.43) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.165 USER MOD Single : A 12 SER OG : rot -160:sc= -0.0544 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.377 X(o=0.38,f=0) USER MOD Single : A 19 TYR OH : rot 30:sc= -0.416 USER MOD Single : A 21 ASN : amide:sc= 0.398 X(o=0.4,f=0) USER MOD Single : B 1 PHE N :NH3+ -113:sc= 0.111 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.319 X(o=-0.32,f=-0.12) USER MOD Single : B 5 HIS : no HD1:sc= -2.84! C(o=-2.8!,f=-6.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00116 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 2.642 2.377 -5.531 1.00 25.00 N ATOM 30 CA VAL A 3 3.528 2.177 -6.685 1.00 25.00 C ATOM 31 C VAL A 3 3.726 0.687 -6.944 1.00 25.00 C ATOM 32 O VAL A 3 3.814 0.250 -8.080 1.00 25.00 O ATOM 33 CB VAL A 3 4.893 2.931 -6.490 1.00 25.00 C ATOM 34 CG1 VAL A 3 5.661 2.422 -5.249 1.00 25.00 C ATOM 35 CG2 VAL A 3 5.766 2.818 -7.742 1.00 25.00 C ATOM 0 HA VAL A 3 3.056 2.608 -7.568 1.00 25.00 H new ATOM 0 HB VAL A 3 4.656 3.982 -6.324 1.00 25.00 H new ATOM 0 HG11 VAL A 3 6.598 2.970 -5.151 1.00 25.00 H new ATOM 0 HG12 VAL A 3 5.055 2.578 -4.357 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.872 1.359 -5.363 1.00 25.00 H new ATOM 0 HG21 VAL A 3 6.704 3.348 -7.580 1.00 25.00 H new ATOM 0 HG22 VAL A 3 5.973 1.768 -7.947 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.243 3.257 -8.591 1.00 25.00 H new ATOM 45 N GLU A 4 3.723 -0.100 -5.880 1.00 25.00 N ATOM 46 CA GLU A 4 3.877 -1.541 -5.998 1.00 25.00 C ATOM 47 C GLU A 4 2.686 -2.133 -6.741 1.00 25.00 C ATOM 48 O GLU A 4 2.853 -3.012 -7.572 1.00 25.00 O ATOM 49 CB GLU A 4 3.980 -2.148 -4.600 1.00 25.00 C ATOM 50 CG GLU A 4 4.322 -3.626 -4.547 1.00 25.00 C ATOM 51 CD GLU A 4 4.260 -4.168 -3.149 1.00 25.00 C ATOM 52 OE1 GLU A 4 3.862 -3.521 -2.199 1.00 25.00 O ATOM 53 OE2 GLU A 4 4.658 -5.384 -3.048 1.00 25.00 O ATOM 0 H GLU A 4 3.615 0.236 -4.923 1.00 25.00 H new ATOM 0 HA GLU A 4 4.783 -1.768 -6.560 1.00 25.00 H new ATOM 0 HB2 GLU A 4 4.737 -1.599 -4.040 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.031 -1.995 -4.087 1.00 25.00 H new ATOM 0 HG2 GLU A 4 3.631 -4.181 -5.182 1.00 25.00 H new ATOM 0 HG3 GLU A 4 5.322 -3.781 -4.952 1.00 25.00 H new ATOM 61 N GLN A 5 1.491 -1.635 -6.445 1.00 25.00 N ATOM 62 CA GLN A 5 0.271 -2.143 -7.071 1.00 25.00 C ATOM 63 C GLN A 5 0.320 -1.955 -8.586 1.00 25.00 C ATOM 64 O GLN A 5 -0.009 -2.866 -9.331 1.00 25.00 O ATOM 65 CB GLN A 5 -0.956 -1.435 -6.471 1.00 25.00 C ATOM 66 CG GLN A 5 -2.268 -2.229 -6.580 1.00 25.00 C ATOM 67 CD GLN A 5 -3.021 -1.984 -7.876 1.00 25.00 C ATOM 68 OE1 GLN A 5 -3.585 -0.918 -8.089 1.00 25.00 O ATOM 69 NE2 GLN A 5 -3.059 -2.975 -8.721 1.00 25.00 N ATOM 0 H GLN A 5 1.338 -0.880 -5.776 1.00 25.00 H new ATOM 0 HA GLN A 5 0.192 -3.212 -6.871 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.760 -1.225 -5.420 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.085 -0.474 -6.970 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.047 -3.293 -6.493 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.912 -1.968 -5.740 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.576 -3.847 -8.506 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -3.572 -2.879 -9.597 1.00 25.00 H new ATOM 78 N CYS A 6 0.773 -0.788 -9.031 1.00 25.00 N ATOM 79 CA CYS A 6 0.876 -0.503 -10.466 1.00 25.00 C ATOM 80 C CYS A 6 2.053 -1.209 -11.131 1.00 25.00 C ATOM 81 O CYS A 6 2.028 -1.461 -12.333 1.00 25.00 O ATOM 82 CB CYS A 6 1.033 1.001 -10.701 1.00 25.00 C ATOM 83 SG CYS A 6 -0.499 1.960 -10.474 1.00 25.00 S ATOM 0 H CYS A 6 1.075 -0.024 -8.426 1.00 25.00 H new ATOM 0 HA CYS A 6 -0.046 -0.876 -10.912 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.793 1.386 -10.021 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.402 1.162 -11.714 1.00 25.00 H new ATOM 88 N CYS A 7 3.100 -1.490 -10.372 1.00 25.00 N ATOM 89 CA CYS A 7 4.290 -2.109 -10.942 1.00 25.00 C ATOM 90 C CYS A 7 4.183 -3.623 -11.060 1.00 25.00 C ATOM 91 O CYS A 7 4.460 -4.187 -12.113 1.00 25.00 O ATOM 92 CB CYS A 7 5.525 -1.775 -10.101 1.00 25.00 C ATOM 93 SG CYS A 7 6.527 -0.427 -10.803 1.00 25.00 S ATOM 0 H CYS A 7 3.153 -1.303 -9.371 1.00 25.00 H new ATOM 0 HA CYS A 7 4.383 -1.699 -11.948 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.208 -1.498 -9.096 1.00 25.00 H new ATOM 0 HB3 CYS A 7 6.144 -2.667 -10.005 1.00 25.00 H new ATOM 98 N THR A 8 3.830 -4.290 -9.970 1.00 25.00 N ATOM 99 CA THR A 8 3.827 -5.753 -9.950 1.00 25.00 C ATOM 100 C THR A 8 2.548 -6.310 -10.568 1.00 25.00 C ATOM 101 O THR A 8 2.495 -7.460 -10.992 1.00 25.00 O ATOM 102 CB THR A 8 4.037 -6.307 -8.502 1.00 25.00 C ATOM 103 OG1 THR A 8 4.570 -7.631 -8.573 1.00 25.00 O ATOM 104 CG2 THR A 8 2.740 -6.361 -7.697 1.00 25.00 C ATOM 0 H THR A 8 3.544 -3.851 -9.095 1.00 25.00 H new ATOM 0 HA THR A 8 4.668 -6.089 -10.557 1.00 25.00 H new ATOM 0 HB THR A 8 4.722 -5.625 -7.999 1.00 25.00 H new ATOM 0 HG1 THR A 8 4.704 -7.979 -7.667 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.946 -6.753 -6.701 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.322 -5.358 -7.613 1.00 25.00 H new ATOM 0 HG23 THR A 8 2.025 -7.011 -8.202 1.00 25.00 H new ATOM 112 N SER A 9 1.513 -5.483 -10.648 1.00 25.00 N ATOM 113 CA SER A 9 0.256 -5.916 -11.228 1.00 25.00 C ATOM 114 C SER A 9 -0.406 -4.759 -11.962 1.00 25.00 C ATOM 115 O SER A 9 0.220 -3.735 -12.191 1.00 25.00 O ATOM 116 CB SER A 9 -0.668 -6.484 -10.144 1.00 25.00 C ATOM 117 OG SER A 9 -1.736 -7.222 -10.722 1.00 25.00 O ATOM 0 H SER A 9 1.522 -4.517 -10.320 1.00 25.00 H new ATOM 0 HA SER A 9 0.453 -6.710 -11.948 1.00 25.00 H new ATOM 0 HB2 SER A 9 -0.097 -7.127 -9.475 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.069 -5.670 -9.539 1.00 25.00 H new ATOM 0 HG SER A 9 -2.311 -7.576 -10.012 1.00 25.00 H new ATOM 123 N ILE A 10 -1.605 -4.973 -12.463 1.00 25.00 N ATOM 124 CA ILE A 10 -2.268 -3.980 -13.297 1.00 25.00 C ATOM 125 C ILE A 10 -3.037 -3.021 -12.401 1.00 25.00 C ATOM 126 O ILE A 10 -3.794 -3.452 -11.535 1.00 25.00 O ATOM 127 CB ILE A 10 -3.281 -4.650 -14.282 1.00 25.00 C ATOM 128 CG1 ILE A 10 -2.602 -5.753 -15.131 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.938 -3.588 -15.192 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.554 -5.265 -16.135 1.00 25.00 C ATOM 0 H ILE A 10 -2.144 -5.825 -12.310 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.507 -3.457 -13.877 1.00 25.00 H new ATOM 0 HB ILE A 10 -4.059 -5.125 -13.685 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -2.128 -6.466 -14.456 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -3.375 -6.295 -15.675 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -4.640 -4.074 -15.870 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.471 -2.862 -14.578 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -3.168 -3.078 -15.771 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -1.143 -6.118 -16.675 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -2.019 -4.578 -16.842 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -0.753 -4.751 -15.604 1.00 25.00 H new ATOM 142 N CYS A 11 -2.901 -1.728 -12.649 1.00 25.00 N ATOM 143 CA CYS A 11 -3.718 -0.735 -11.971 1.00 25.00 C ATOM 144 C CYS A 11 -4.479 0.020 -13.062 1.00 25.00 C ATOM 145 O CYS A 11 -3.956 0.257 -14.151 1.00 25.00 O ATOM 146 CB CYS A 11 -2.859 0.178 -11.088 1.00 25.00 C ATOM 147 SG CYS A 11 -1.713 1.287 -11.960 1.00 25.00 S ATOM 0 H CYS A 11 -2.232 -1.342 -13.315 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.428 -1.196 -11.285 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.524 0.786 -10.474 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.280 -0.448 -10.408 1.00 25.00 H new ATOM 152 N SER A 12 -5.752 0.282 -12.810 1.00 25.00 N ATOM 153 CA SER A 12 -6.630 0.901 -13.801 1.00 25.00 C ATOM 154 C SER A 12 -6.511 2.413 -13.711 1.00 25.00 C ATOM 155 O SER A 12 -5.866 2.935 -12.808 1.00 25.00 O ATOM 156 CB SER A 12 -8.075 0.488 -13.530 1.00 25.00 C ATOM 157 OG SER A 12 -8.494 0.972 -12.267 1.00 25.00 O ATOM 0 H SER A 12 -6.207 0.075 -11.921 1.00 25.00 H new ATOM 0 HA SER A 12 -6.339 0.573 -14.799 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.726 0.880 -14.312 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.162 -0.598 -13.558 1.00 25.00 H new ATOM 0 HG SER A 12 -9.271 0.459 -11.961 1.00 25.00 H new ATOM 163 N LEU A 13 -7.182 3.125 -14.607 1.00 25.00 N ATOM 164 CA LEU A 13 -7.175 4.586 -14.570 1.00 25.00 C ATOM 165 C LEU A 13 -7.754 5.106 -13.247 1.00 25.00 C ATOM 166 O LEU A 13 -7.301 6.106 -12.726 1.00 25.00 O ATOM 167 CB LEU A 13 -7.936 5.159 -15.777 1.00 25.00 C ATOM 168 CG LEU A 13 -9.463 4.970 -15.839 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.176 6.234 -15.365 1.00 25.00 C ATOM 170 CD2 LEU A 13 -9.889 4.640 -17.267 1.00 25.00 C ATOM 0 H LEU A 13 -7.734 2.721 -15.363 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.141 4.926 -14.631 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.732 6.229 -15.820 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.510 4.717 -16.678 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.739 4.145 -15.182 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.254 6.084 -15.415 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -9.887 6.451 -14.337 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -9.896 7.071 -16.005 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -10.970 4.508 -17.303 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.601 5.456 -17.930 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.400 3.721 -17.589 1.00 25.00 H new ATOM 182 N TYR A 14 -8.704 4.383 -12.674 1.00 25.00 N ATOM 183 CA TYR A 14 -9.308 4.786 -11.406 1.00 25.00 C ATOM 184 C TYR A 14 -8.291 4.685 -10.272 1.00 25.00 C ATOM 185 O TYR A 14 -8.219 5.544 -9.404 1.00 25.00 O ATOM 186 CB TYR A 14 -10.509 3.893 -11.108 1.00 25.00 C ATOM 187 CG TYR A 14 -11.417 3.719 -12.304 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.225 4.779 -12.762 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.468 2.490 -12.996 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.070 4.616 -13.895 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.305 2.327 -14.133 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.097 3.395 -14.571 1.00 25.00 C ATOM 193 OH TYR A 14 -13.906 3.247 -15.668 1.00 25.00 O ATOM 0 H TYR A 14 -9.075 3.516 -13.063 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.635 5.823 -11.485 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.157 2.915 -10.779 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.079 4.321 -10.283 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.202 5.728 -12.246 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.863 1.662 -12.657 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.689 5.435 -14.231 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.330 1.383 -14.657 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.810 2.340 -16.026 1.00 25.00 H new ATOM 203 N GLN A 15 -7.461 3.651 -10.317 1.00 25.00 N ATOM 204 CA GLN A 15 -6.406 3.476 -9.323 1.00 25.00 C ATOM 205 C GLN A 15 -5.374 4.589 -9.486 1.00 25.00 C ATOM 206 O GLN A 15 -4.869 5.134 -8.513 1.00 25.00 O ATOM 207 CB GLN A 15 -5.718 2.120 -9.504 1.00 25.00 C ATOM 208 CG GLN A 15 -6.630 0.911 -9.320 1.00 25.00 C ATOM 209 CD GLN A 15 -7.112 0.763 -7.899 1.00 25.00 C ATOM 210 OE1 GLN A 15 -8.196 1.193 -7.559 1.00 25.00 O ATOM 211 NE2 GLN A 15 -6.314 0.146 -7.071 1.00 25.00 N ATOM 0 H GLN A 15 -7.496 2.921 -11.029 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.849 3.516 -8.328 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.282 2.080 -10.502 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -4.895 2.048 -8.793 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.489 1.004 -9.984 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -6.095 0.008 -9.615 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -5.411 -0.201 -7.396 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -6.593 0.010 -6.099 1.00 25.00 H new ATOM 220 N LEU A 16 -5.087 4.931 -10.733 1.00 25.00 N ATOM 221 CA LEU A 16 -4.128 5.984 -11.057 1.00 25.00 C ATOM 222 C LEU A 16 -4.590 7.367 -10.585 1.00 25.00 C ATOM 223 O LEU A 16 -3.771 8.179 -10.178 1.00 25.00 O ATOM 224 CB LEU A 16 -3.838 5.984 -12.563 1.00 25.00 C ATOM 225 CG LEU A 16 -2.940 4.819 -13.023 1.00 25.00 C ATOM 226 CD1 LEU A 16 -2.993 4.655 -14.533 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.487 5.037 -12.596 1.00 25.00 C ATOM 0 H LEU A 16 -5.510 4.489 -11.549 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.207 5.767 -10.516 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.782 5.939 -13.105 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.361 6.926 -12.832 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.320 3.915 -12.547 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.351 3.826 -14.832 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.018 4.449 -14.841 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.648 5.572 -15.011 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.878 4.199 -12.935 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.112 5.960 -13.039 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.434 5.108 -11.510 1.00 25.00 H new ATOM 239 N GLU A 17 -5.891 7.632 -10.597 1.00 25.00 N ATOM 240 CA GLU A 17 -6.417 8.917 -10.108 1.00 25.00 C ATOM 241 C GLU A 17 -6.042 9.197 -8.646 1.00 25.00 C ATOM 242 O GLU A 17 -5.984 10.346 -8.238 1.00 25.00 O ATOM 243 CB GLU A 17 -7.943 8.964 -10.236 1.00 25.00 C ATOM 244 CG GLU A 17 -8.431 9.186 -11.655 1.00 25.00 C ATOM 245 CD GLU A 17 -9.927 9.207 -11.751 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.589 8.259 -12.079 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.448 10.346 -11.459 1.00 25.00 O ATOM 0 H GLU A 17 -6.603 6.985 -10.936 1.00 25.00 H new ATOM 0 HA GLU A 17 -5.958 9.684 -10.732 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.359 8.029 -9.861 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.327 9.762 -9.600 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.033 10.129 -12.029 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.040 8.397 -12.298 1.00 25.00 H new ATOM 255 N ASN A 18 -5.732 8.161 -7.875 1.00 25.00 N ATOM 256 CA ASN A 18 -5.314 8.340 -6.474 1.00 25.00 C ATOM 257 C ASN A 18 -4.001 9.120 -6.351 1.00 25.00 C ATOM 258 O ASN A 18 -3.745 9.746 -5.324 1.00 25.00 O ATOM 259 CB ASN A 18 -5.167 6.994 -5.763 1.00 25.00 C ATOM 260 CG ASN A 18 -6.492 6.353 -5.459 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.171 6.738 -4.528 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.860 5.374 -6.231 1.00 25.00 N ATOM 0 H ASN A 18 -5.759 7.190 -8.187 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.103 8.921 -5.996 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.576 6.321 -6.385 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.615 7.136 -4.834 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.748 4.900 -6.065 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.261 5.080 -7.003 1.00 25.00 H new ATOM 269 N TYR A 19 -3.157 9.055 -7.374 1.00 25.00 N ATOM 270 CA TYR A 19 -1.888 9.793 -7.379 1.00 25.00 C ATOM 271 C TYR A 19 -2.174 11.287 -7.525 1.00 25.00 C ATOM 272 O TYR A 19 -1.434 12.129 -7.027 1.00 25.00 O ATOM 273 CB TYR A 19 -1.030 9.358 -8.563 1.00 25.00 C ATOM 274 CG TYR A 19 -0.382 7.998 -8.415 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.086 6.817 -8.733 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.954 7.884 -7.986 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.462 5.551 -8.635 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.579 6.618 -7.885 1.00 25.00 C ATOM 279 CZ TYR A 19 0.863 5.467 -8.221 1.00 25.00 C ATOM 280 OH TYR A 19 1.470 4.248 -8.141 1.00 25.00 O ATOM 0 H TYR A 19 -3.324 8.500 -8.214 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.362 9.589 -6.446 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.650 9.353 -9.460 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.249 10.102 -8.719 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.115 6.880 -9.055 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.509 8.774 -7.731 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.012 4.654 -8.880 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.603 6.543 -7.550 1.00 25.00 H new ATOM 0 HH TYR A 19 1.080 3.644 -8.807 1.00 25.00 H new ATOM 290 N CYS A 20 -3.271 11.602 -8.196 1.00 25.00 N ATOM 291 CA CYS A 20 -3.700 12.981 -8.420 1.00 25.00 C ATOM 292 C CYS A 20 -4.595 13.414 -7.258 1.00 25.00 C ATOM 293 O CYS A 20 -5.714 13.885 -7.436 1.00 25.00 O ATOM 294 CB CYS A 20 -4.471 13.049 -9.740 1.00 25.00 C ATOM 295 SG CYS A 20 -3.631 12.129 -11.073 1.00 25.00 S ATOM 0 H CYS A 20 -3.895 10.906 -8.605 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.839 13.647 -8.475 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.473 12.644 -9.596 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.589 14.091 -10.038 1.00 25.00 H new ATOM 300 N ASN A 21 -4.092 13.177 -6.046 1.00 25.00 N ATOM 301 CA ASN A 21 -4.840 13.379 -4.803 1.00 25.00 C ATOM 302 C ASN A 21 -5.188 14.837 -4.530 1.00 25.00 C ATOM 303 O ASN A 21 -4.408 15.762 -4.595 1.00 25.00 O ATOM 304 CB ASN A 21 -4.074 12.763 -3.621 1.00 25.00 C ATOM 305 CG ASN A 21 -5.029 12.112 -2.672 1.00 25.00 C ATOM 306 OD1 ASN A 21 -5.572 12.686 -1.766 1.00 25.00 O ATOM 307 ND2 ASN A 21 -5.246 10.822 -2.886 1.00 25.00 N ATOM 308 OXT ASN A 21 -6.421 15.020 -4.193 1.00 25.00 O ATOM 0 H ASN A 21 -3.143 12.835 -5.897 1.00 25.00 H new ATOM 0 HA ASN A 21 -5.795 12.867 -4.925 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -3.355 12.029 -3.986 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -3.505 13.536 -3.104 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -5.880 10.304 -2.278 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -4.779 10.347 -3.659 1.00 25.00 H new ATOM 317 N PHE B 1 -7.478 3.698 -23.211 1.00 25.00 N ATOM 318 CA PHE B 1 -6.482 3.136 -22.258 1.00 25.00 C ATOM 319 C PHE B 1 -6.381 1.633 -22.449 1.00 25.00 C ATOM 320 O PHE B 1 -7.337 1.027 -22.896 1.00 25.00 O ATOM 321 CB PHE B 1 -6.913 3.461 -20.820 1.00 25.00 C ATOM 322 CG PHE B 1 -5.797 3.361 -19.809 1.00 25.00 C ATOM 323 CD1 PHE B 1 -4.948 4.463 -19.574 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.598 2.177 -19.071 1.00 25.00 C ATOM 325 CE1 PHE B 1 -3.904 4.381 -18.617 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.554 2.084 -18.115 1.00 25.00 C ATOM 327 CZ PHE B 1 -3.709 3.189 -17.888 1.00 25.00 C ATOM 0 H1 PHE B 1 -6.992 4.301 -23.905 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.962 2.922 -23.706 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.177 4.264 -22.689 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.504 3.580 -22.446 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -7.324 4.470 -20.794 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -7.715 2.782 -20.529 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.094 5.378 -20.128 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.248 1.330 -19.235 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.259 5.230 -18.447 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.407 1.168 -17.562 1.00 25.00 H new ATOM 0 HZ PHE B 1 -2.915 3.123 -17.159 1.00 25.00 H new ATOM 339 N VAL B 2 -5.233 1.037 -22.146 1.00 25.00 N ATOM 340 CA VAL B 2 -5.041 -0.408 -22.297 1.00 25.00 C ATOM 341 C VAL B 2 -4.273 -0.866 -21.065 1.00 25.00 C ATOM 342 O VAL B 2 -3.468 -0.103 -20.525 1.00 25.00 O ATOM 343 CB VAL B 2 -4.287 -0.762 -23.632 1.00 25.00 C ATOM 344 CG1 VAL B 2 -2.836 -0.249 -23.624 1.00 25.00 C ATOM 345 CG2 VAL B 2 -4.311 -2.276 -23.891 1.00 25.00 C ATOM 0 H VAL B 2 -4.415 1.532 -21.792 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.998 -0.925 -22.369 1.00 25.00 H new ATOM 0 HB VAL B 2 -4.816 -0.258 -24.441 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -2.351 -0.514 -24.564 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -2.834 0.835 -23.508 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -2.294 -0.704 -22.795 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -3.783 -2.495 -24.819 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -3.823 -2.794 -23.066 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -5.344 -2.615 -23.972 1.00 25.00 H new ATOM 355 N ASN B 3 -4.571 -2.054 -20.560 1.00 25.00 N ATOM 356 CA ASN B 3 -3.889 -2.539 -19.367 1.00 25.00 C ATOM 357 C ASN B 3 -2.441 -2.871 -19.656 1.00 25.00 C ATOM 358 O ASN B 3 -2.117 -3.545 -20.623 1.00 25.00 O ATOM 359 CB ASN B 3 -4.550 -3.782 -18.757 1.00 25.00 C ATOM 360 CG ASN B 3 -4.805 -4.879 -19.764 1.00 25.00 C ATOM 361 OD1 ASN B 3 -3.983 -5.744 -19.966 1.00 25.00 O ATOM 362 ND2 ASN B 3 -5.973 -4.873 -20.358 1.00 25.00 N ATOM 0 H ASN B 3 -5.267 -2.691 -20.948 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.957 -1.722 -18.649 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -3.914 -4.170 -17.961 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -5.495 -3.494 -18.297 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -6.215 -5.614 -21.016 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -6.641 -4.127 -20.163 1.00 25.00 H new ATOM 369 N GLN B 4 -1.584 -2.402 -18.771 1.00 25.00 N ATOM 370 CA GLN B 4 -0.180 -2.745 -18.770 1.00 25.00 C ATOM 371 C GLN B 4 0.266 -2.410 -17.363 1.00 25.00 C ATOM 372 O GLN B 4 -0.340 -1.572 -16.707 1.00 25.00 O ATOM 373 CB GLN B 4 0.600 -1.927 -19.815 1.00 25.00 C ATOM 374 CG GLN B 4 0.391 -0.418 -19.721 1.00 25.00 C ATOM 375 CD GLN B 4 1.116 0.330 -20.813 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.223 0.824 -20.619 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.501 0.426 -21.962 1.00 25.00 N ATOM 0 H GLN B 4 -1.850 -1.763 -18.022 1.00 25.00 H new ATOM 0 HA GLN B 4 -0.001 -3.787 -19.033 1.00 25.00 H new ATOM 0 HB2 GLN B 4 1.663 -2.141 -19.706 1.00 25.00 H new ATOM 0 HB3 GLN B 4 0.308 -2.260 -20.811 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.675 -0.197 -19.778 1.00 25.00 H new ATOM 0 HG3 GLN B 4 0.738 -0.065 -18.750 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.419 0.002 -22.085 1.00 25.00 H new ATOM 0 HE22 GLN B 4 0.941 0.925 -22.736 1.00 25.00 H new ATOM 386 N HIS B 5 1.321 -3.054 -16.912 1.00 25.00 N ATOM 387 CA HIS B 5 1.971 -2.664 -15.657 1.00 25.00 C ATOM 388 C HIS B 5 2.642 -1.306 -15.894 1.00 25.00 C ATOM 389 O HIS B 5 3.124 -1.042 -16.997 1.00 25.00 O ATOM 390 CB HIS B 5 3.022 -3.701 -15.242 1.00 25.00 C ATOM 391 CG HIS B 5 2.462 -5.078 -15.062 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.368 -5.356 -14.259 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.826 -6.282 -15.566 1.00 25.00 C ATOM 394 CE1 HIS B 5 1.108 -6.660 -14.322 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.979 -7.229 -15.096 1.00 25.00 N ATOM 0 H HIS B 5 1.753 -3.848 -17.385 1.00 25.00 H new ATOM 0 HA HIS B 5 1.235 -2.603 -14.855 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.808 -3.732 -15.997 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.488 -3.382 -14.310 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.656 -6.458 -16.234 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.301 -7.163 -13.810 1.00 25.00 H new ATOM 0 HE2 HIS B 5 2.020 -8.224 -15.315 1.00 25.00 H new ATOM 404 N LEU B 6 2.665 -0.454 -14.881 1.00 25.00 N ATOM 405 CA LEU B 6 3.244 0.885 -14.996 1.00 25.00 C ATOM 406 C LEU B 6 4.364 1.092 -13.979 1.00 25.00 C ATOM 407 O LEU B 6 4.115 1.175 -12.780 1.00 25.00 O ATOM 408 CB LEU B 6 2.176 1.957 -14.731 1.00 25.00 C ATOM 409 CG LEU B 6 1.125 2.381 -15.774 1.00 25.00 C ATOM 410 CD1 LEU B 6 1.585 2.237 -17.227 1.00 25.00 C ATOM 411 CD2 LEU B 6 -0.172 1.641 -15.564 1.00 25.00 C ATOM 0 H LEU B 6 2.286 -0.665 -13.958 1.00 25.00 H new ATOM 0 HA LEU B 6 3.638 0.975 -16.008 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.622 1.628 -13.852 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.713 2.863 -14.449 1.00 25.00 H new ATOM 0 HG LEU B 6 0.973 3.448 -15.609 1.00 25.00 H new ATOM 0 HD11 LEU B 6 0.785 2.557 -17.895 1.00 25.00 H new ATOM 0 HD12 LEU B 6 2.466 2.857 -17.393 1.00 25.00 H new ATOM 0 HD13 LEU B 6 1.831 1.195 -17.429 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -0.897 1.958 -16.313 1.00 25.00 H new ATOM 0 HD22 LEU B 6 0.001 0.569 -15.658 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -0.559 1.860 -14.569 1.00 25.00 H new ATOM 423 N CYS B 7 5.586 1.245 -14.471 1.00 25.00 N ATOM 424 CA CYS B 7 6.743 1.552 -13.624 1.00 25.00 C ATOM 425 C CYS B 7 7.528 2.697 -14.247 1.00 25.00 C ATOM 426 O CYS B 7 7.479 2.889 -15.461 1.00 25.00 O ATOM 427 CB CYS B 7 7.677 0.343 -13.514 1.00 25.00 C ATOM 428 SG CYS B 7 6.962 -1.100 -12.672 1.00 25.00 S ATOM 0 H CYS B 7 5.808 1.161 -15.463 1.00 25.00 H new ATOM 0 HA CYS B 7 6.378 1.819 -12.632 1.00 25.00 H new ATOM 0 HB2 CYS B 7 7.983 0.046 -14.517 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.579 0.646 -12.982 1.00 25.00 H new ATOM 433 N GLY B 8 8.290 3.415 -13.432 1.00 25.00 N ATOM 434 CA GLY B 8 9.176 4.449 -13.948 1.00 25.00 C ATOM 435 C GLY B 8 8.486 5.473 -14.827 1.00 25.00 C ATOM 436 O GLY B 8 7.438 6.016 -14.474 1.00 25.00 O ATOM 0 H GLY B 8 8.312 3.302 -12.419 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.644 4.963 -13.109 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.975 3.976 -14.518 1.00 25.00 H new ATOM 440 N SER B 9 9.058 5.710 -16.000 1.00 25.00 N ATOM 441 CA SER B 9 8.504 6.667 -16.950 1.00 25.00 C ATOM 442 C SER B 9 7.090 6.299 -17.384 1.00 25.00 C ATOM 443 O SER B 9 6.251 7.169 -17.545 1.00 25.00 O ATOM 444 CB SER B 9 9.407 6.744 -18.178 1.00 25.00 C ATOM 445 OG SER B 9 9.673 5.440 -18.675 1.00 25.00 O ATOM 0 H SER B 9 9.911 5.250 -16.318 1.00 25.00 H new ATOM 0 HA SER B 9 8.454 7.634 -16.450 1.00 25.00 H new ATOM 0 HB2 SER B 9 8.930 7.346 -18.952 1.00 25.00 H new ATOM 0 HB3 SER B 9 10.342 7.240 -17.920 1.00 25.00 H new ATOM 0 HG SER B 9 10.252 5.502 -19.464 1.00 25.00 H new ATOM 451 N HIS B 10 6.803 5.013 -17.525 1.00 25.00 N ATOM 452 CA HIS B 10 5.465 4.585 -17.942 1.00 25.00 C ATOM 453 C HIS B 10 4.415 5.009 -16.924 1.00 25.00 C ATOM 454 O HIS B 10 3.299 5.351 -17.293 1.00 25.00 O ATOM 455 CB HIS B 10 5.408 3.067 -18.135 1.00 25.00 C ATOM 456 CG HIS B 10 5.723 2.627 -19.528 1.00 25.00 C ATOM 457 ND1 HIS B 10 4.827 1.914 -20.332 1.00 25.00 N ATOM 458 CD2 HIS B 10 6.825 2.791 -20.304 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.397 1.686 -21.505 1.00 25.00 C ATOM 460 NE2 HIS B 10 6.596 2.204 -21.510 1.00 25.00 N ATOM 0 H HIS B 10 7.464 4.254 -17.361 1.00 25.00 H new ATOM 0 HA HIS B 10 5.250 5.070 -18.894 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.110 2.595 -17.447 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.412 2.713 -17.868 1.00 25.00 H new ATOM 0 HD1 HIS B 10 3.890 1.619 -20.059 1.00 25.00 H new ATOM 0 HD2 HIS B 10 7.731 3.302 -20.013 1.00 25.00 H new ATOM 0 HE1 HIS B 10 4.942 1.155 -22.328 1.00 25.00 H new ATOM 469 N LEU B 11 4.772 4.996 -15.649 1.00 25.00 N ATOM 470 CA LEU B 11 3.826 5.374 -14.604 1.00 25.00 C ATOM 471 C LEU B 11 3.502 6.857 -14.657 1.00 25.00 C ATOM 472 O LEU B 11 2.337 7.235 -14.629 1.00 25.00 O ATOM 473 CB LEU B 11 4.385 4.999 -13.224 1.00 25.00 C ATOM 474 CG LEU B 11 3.492 5.274 -11.998 1.00 25.00 C ATOM 475 CD1 LEU B 11 2.126 4.610 -12.089 1.00 25.00 C ATOM 476 CD2 LEU B 11 4.212 4.762 -10.761 1.00 25.00 C ATOM 0 H LEU B 11 5.698 4.732 -15.313 1.00 25.00 H new ATOM 0 HA LEU B 11 2.900 4.826 -14.775 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.624 3.936 -13.235 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.324 5.535 -13.084 1.00 25.00 H new ATOM 0 HG LEU B 11 3.317 6.349 -11.951 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.548 4.843 -11.195 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.599 4.980 -12.969 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.251 3.530 -12.169 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.597 4.946 -9.880 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.391 3.691 -10.861 1.00 25.00 H new ATOM 0 HD23 LEU B 11 5.165 5.281 -10.654 1.00 25.00 H new ATOM 488 N VAL B 12 4.517 7.701 -14.759 1.00 25.00 N ATOM 489 CA VAL B 12 4.274 9.143 -14.774 1.00 25.00 C ATOM 490 C VAL B 12 3.581 9.548 -16.087 1.00 25.00 C ATOM 491 O VAL B 12 2.727 10.426 -16.094 1.00 25.00 O ATOM 492 CB VAL B 12 5.593 9.952 -14.485 1.00 25.00 C ATOM 493 CG1 VAL B 12 6.545 9.965 -15.681 1.00 25.00 C ATOM 494 CG2 VAL B 12 5.271 11.372 -14.054 1.00 25.00 C ATOM 0 H VAL B 12 5.497 7.426 -14.831 1.00 25.00 H new ATOM 0 HA VAL B 12 3.593 9.400 -13.963 1.00 25.00 H new ATOM 0 HB VAL B 12 6.103 9.439 -13.670 1.00 25.00 H new ATOM 0 HG11 VAL B 12 7.438 10.536 -15.429 1.00 25.00 H new ATOM 0 HG12 VAL B 12 6.827 8.943 -15.933 1.00 25.00 H new ATOM 0 HG13 VAL B 12 6.049 10.426 -16.536 1.00 25.00 H new ATOM 0 HG21 VAL B 12 6.198 11.912 -13.860 1.00 25.00 H new ATOM 0 HG22 VAL B 12 4.717 11.876 -14.846 1.00 25.00 H new ATOM 0 HG23 VAL B 12 4.667 11.349 -13.147 1.00 25.00 H new ATOM 504 N GLU B 13 3.875 8.847 -17.177 1.00 25.00 N ATOM 505 CA GLU B 13 3.214 9.108 -18.460 1.00 25.00 C ATOM 506 C GLU B 13 1.732 8.758 -18.388 1.00 25.00 C ATOM 507 O GLU B 13 0.896 9.466 -18.942 1.00 25.00 O ATOM 508 CB GLU B 13 3.872 8.293 -19.578 1.00 25.00 C ATOM 509 CG GLU B 13 5.215 8.855 -20.036 1.00 25.00 C ATOM 510 CD GLU B 13 5.923 7.941 -20.999 1.00 25.00 C ATOM 511 OE1 GLU B 13 6.217 6.796 -20.756 1.00 25.00 O ATOM 512 OE2 GLU B 13 6.200 8.499 -22.123 1.00 25.00 O ATOM 0 H GLU B 13 4.564 8.095 -17.203 1.00 25.00 H new ATOM 0 HA GLU B 13 3.318 10.171 -18.678 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.015 7.269 -19.233 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.195 8.251 -20.432 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.057 9.824 -20.509 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.850 9.024 -19.166 1.00 25.00 H new ATOM 520 N ALA B 14 1.399 7.677 -17.695 1.00 25.00 N ATOM 521 CA ALA B 14 0.009 7.276 -17.559 1.00 25.00 C ATOM 522 C ALA B 14 -0.775 8.335 -16.782 1.00 25.00 C ATOM 523 O ALA B 14 -1.914 8.626 -17.115 1.00 25.00 O ATOM 524 CB ALA B 14 -0.076 5.933 -16.853 1.00 25.00 C ATOM 0 H ALA B 14 2.067 7.068 -17.223 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.430 7.180 -18.552 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.121 5.639 -16.755 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.459 5.182 -17.434 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.373 6.013 -15.863 1.00 25.00 H new ATOM 530 N LEU B 15 -0.156 8.918 -15.767 1.00 25.00 N ATOM 531 CA LEU B 15 -0.826 9.931 -14.952 1.00 25.00 C ATOM 532 C LEU B 15 -1.192 11.172 -15.761 1.00 25.00 C ATOM 533 O LEU B 15 -2.259 11.747 -15.550 1.00 25.00 O ATOM 534 CB LEU B 15 0.049 10.328 -13.759 1.00 25.00 C ATOM 535 CG LEU B 15 0.253 9.252 -12.679 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.198 9.753 -11.594 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.074 8.856 -12.074 1.00 25.00 C ATOM 0 H LEU B 15 0.803 8.712 -15.486 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.752 9.485 -14.590 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.028 10.625 -14.136 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.392 11.207 -13.288 1.00 25.00 H new ATOM 0 HG LEU B 15 0.700 8.375 -13.148 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.329 8.977 -10.839 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.164 9.996 -12.037 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.778 10.645 -11.129 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -0.913 8.094 -11.311 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.542 9.730 -11.621 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.725 8.458 -12.853 1.00 25.00 H new ATOM 549 N TYR B 16 -0.362 11.540 -16.729 1.00 25.00 N ATOM 550 CA TYR B 16 -0.677 12.686 -17.591 1.00 25.00 C ATOM 551 C TYR B 16 -1.940 12.410 -18.392 1.00 25.00 C ATOM 552 O TYR B 16 -2.754 13.294 -18.597 1.00 25.00 O ATOM 553 CB TYR B 16 0.465 12.996 -18.568 1.00 25.00 C ATOM 554 CG TYR B 16 1.621 13.749 -17.947 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.500 15.121 -17.636 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.844 13.107 -17.676 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.580 15.833 -17.046 1.00 25.00 C ATOM 558 CE2 TYR B 16 3.927 13.818 -17.091 1.00 25.00 C ATOM 559 CZ TYR B 16 3.781 15.172 -16.777 1.00 25.00 C ATOM 560 OH TYR B 16 4.817 15.858 -16.202 1.00 25.00 O ATOM 0 H TYR B 16 0.521 11.075 -16.940 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.822 13.547 -16.938 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.837 12.060 -18.984 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.069 13.580 -19.399 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.575 15.636 -17.849 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.961 12.060 -17.916 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.472 16.881 -16.807 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.860 13.313 -16.890 1.00 25.00 H new ATOM 0 HH TYR B 16 5.580 15.256 -16.080 1.00 25.00 H new ATOM 570 N LEU B 17 -2.108 11.181 -18.850 1.00 25.00 N ATOM 571 CA LEU B 17 -3.303 10.822 -19.607 1.00 25.00 C ATOM 572 C LEU B 17 -4.556 10.745 -18.739 1.00 25.00 C ATOM 573 O LEU B 17 -5.626 11.177 -19.144 1.00 25.00 O ATOM 574 CB LEU B 17 -3.118 9.470 -20.284 1.00 25.00 C ATOM 575 CG LEU B 17 -1.988 9.358 -21.320 1.00 25.00 C ATOM 576 CD1 LEU B 17 -1.841 7.897 -21.750 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.250 10.235 -22.545 1.00 25.00 C ATOM 0 H LEU B 17 -1.442 10.420 -18.715 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.440 11.614 -20.343 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -2.942 8.724 -19.509 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.055 9.206 -20.774 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.066 9.709 -20.856 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.040 7.813 -22.485 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.602 7.284 -20.881 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -2.776 7.552 -22.191 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.428 10.127 -23.253 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.181 9.927 -23.021 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.328 11.277 -22.236 1.00 25.00 H new ATOM 589 N VAL B 18 -4.426 10.127 -17.575 1.00 25.00 N ATOM 590 CA VAL B 18 -5.574 9.863 -16.703 1.00 25.00 C ATOM 591 C VAL B 18 -6.106 11.141 -16.080 1.00 25.00 C ATOM 592 O VAL B 18 -7.315 11.371 -16.032 1.00 25.00 O ATOM 593 CB VAL B 18 -5.170 8.862 -15.577 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.259 8.727 -14.511 1.00 25.00 C ATOM 595 CG2 VAL B 18 -4.887 7.497 -16.191 1.00 25.00 C ATOM 0 H VAL B 18 -3.535 9.795 -17.206 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.364 9.429 -17.316 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.276 9.252 -15.090 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.935 8.020 -13.747 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.442 9.699 -14.052 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.178 8.366 -14.973 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.604 6.796 -15.405 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.781 7.133 -16.697 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.073 7.583 -16.910 1.00 25.00 H new ATOM 605 N CYS B 19 -5.207 11.967 -15.579 1.00 25.00 N ATOM 606 CA CYS B 19 -5.613 13.185 -14.894 1.00 25.00 C ATOM 607 C CYS B 19 -5.620 14.382 -15.844 1.00 25.00 C ATOM 608 O CYS B 19 -6.173 15.440 -15.518 1.00 25.00 O ATOM 609 CB CYS B 19 -4.740 13.382 -13.658 1.00 25.00 C ATOM 610 SG CYS B 19 -5.025 11.972 -12.529 1.00 25.00 S ATOM 0 H CYS B 19 -4.199 11.821 -15.631 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.643 13.093 -14.550 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.689 13.437 -13.940 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.987 14.321 -13.163 1.00 25.00 H new ATOM 615 N GLY B 20 -5.128 14.183 -17.058 1.00 25.00 N ATOM 616 CA GLY B 20 -5.229 15.212 -18.078 1.00 25.00 C ATOM 617 C GLY B 20 -4.336 16.415 -17.844 1.00 25.00 C ATOM 618 O GLY B 20 -3.402 16.395 -17.042 1.00 25.00 O ATOM 0 H GLY B 20 -4.660 13.328 -17.357 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.982 14.774 -19.045 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.264 15.549 -18.136 1.00 25.00 H new ATOM 622 N GLU B 21 -4.665 17.496 -18.537 1.00 25.00 N ATOM 623 CA GLU B 21 -3.915 18.754 -18.473 1.00 25.00 C ATOM 624 C GLU B 21 -4.036 19.447 -17.113 1.00 25.00 C ATOM 625 O GLU B 21 -3.369 20.440 -16.858 1.00 25.00 O ATOM 626 CB GLU B 21 -4.418 19.718 -19.562 1.00 25.00 C ATOM 627 CG GLU B 21 -4.212 19.224 -21.012 1.00 25.00 C ATOM 628 CD GLU B 21 -5.286 18.268 -21.471 1.00 25.00 C ATOM 629 OE1 GLU B 21 -6.255 17.967 -20.819 1.00 25.00 O ATOM 630 OE2 GLU B 21 -5.067 17.773 -22.636 1.00 25.00 O ATOM 0 H GLU B 21 -5.467 17.530 -19.167 1.00 25.00 H new ATOM 0 HA GLU B 21 -2.866 18.501 -18.629 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -5.481 19.900 -19.403 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -3.909 20.675 -19.443 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -4.189 20.083 -21.682 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -3.241 18.734 -21.088 1.00 25.00 H new ATOM 638 N ARG B 22 -4.881 18.910 -16.240 1.00 25.00 N ATOM 639 CA ARG B 22 -5.049 19.448 -14.885 1.00 25.00 C ATOM 640 C ARG B 22 -3.792 19.207 -14.061 1.00 25.00 C ATOM 641 O ARG B 22 -3.544 19.900 -13.083 1.00 25.00 O ATOM 642 CB ARG B 22 -6.233 18.770 -14.192 1.00 25.00 C ATOM 643 CG ARG B 22 -7.574 19.027 -14.876 1.00 25.00 C ATOM 644 CD ARG B 22 -8.693 18.222 -14.227 1.00 25.00 C ATOM 645 NE ARG B 22 -8.504 16.777 -14.442 1.00 25.00 N ATOM 646 CZ ARG B 22 -9.347 15.824 -14.063 1.00 25.00 C ATOM 647 NH1 ARG B 22 -10.465 16.085 -13.429 1.00 25.00 N ATOM 648 NH2 ARG B 22 -9.054 14.584 -14.331 1.00 25.00 N ATOM 0 H ARG B 22 -5.465 18.099 -16.443 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.233 20.519 -14.963 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.054 17.695 -14.155 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -6.288 19.120 -13.161 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -7.812 20.090 -14.826 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.501 18.766 -15.932 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -8.723 18.432 -13.158 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -9.653 18.531 -14.640 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.653 16.484 -14.923 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -10.714 17.050 -13.210 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -11.086 15.323 -13.155 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.190 14.359 -14.824 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.689 13.837 -14.048 1.00 25.00 H new ATOM 662 N GLY B 23 -3.004 18.226 -14.471 1.00 25.00 N ATOM 663 CA GLY B 23 -1.779 17.908 -13.764 1.00 25.00 C ATOM 664 C GLY B 23 -2.026 16.990 -12.587 1.00 25.00 C ATOM 665 O GLY B 23 -3.141 16.510 -12.371 1.00 25.00 O ATOM 0 H GLY B 23 -3.191 17.641 -15.285 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -1.076 17.436 -14.451 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.313 18.829 -13.414 1.00 25.00 H new ATOM 669 N PHE B 24 -0.957 16.709 -11.858 1.00 25.00 N ATOM 670 CA PHE B 24 -0.970 15.796 -10.720 1.00 25.00 C ATOM 671 C PHE B 24 0.359 16.036 -10.025 1.00 25.00 C ATOM 672 O PHE B 24 1.165 16.828 -10.514 1.00 25.00 O ATOM 673 CB PHE B 24 -1.058 14.344 -11.197 1.00 25.00 C ATOM 674 CG PHE B 24 0.038 13.952 -12.135 1.00 25.00 C ATOM 675 CD1 PHE B 24 -0.119 14.124 -13.518 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.237 13.414 -11.645 1.00 25.00 C ATOM 677 CE1 PHE B 24 0.914 13.777 -14.404 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.280 13.065 -12.519 1.00 25.00 C ATOM 679 CZ PHE B 24 2.120 13.253 -13.908 1.00 25.00 C ATOM 0 H PHE B 24 -0.039 17.115 -12.042 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.824 15.966 -10.065 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -1.035 13.684 -10.330 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -2.018 14.190 -11.690 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -1.043 14.527 -13.905 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.360 13.266 -10.582 1.00 25.00 H new ATOM 0 HE1 PHE B 24 0.781 13.913 -15.467 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.200 12.655 -12.129 1.00 25.00 H new ATOM 0 HZ PHE B 24 2.920 12.996 -14.586 1.00 25.00 H new ATOM 689 N PHE B 25 0.628 15.312 -8.950 1.00 25.00 N ATOM 690 CA PHE B 25 1.929 15.371 -8.296 1.00 25.00 C ATOM 691 C PHE B 25 2.412 13.943 -8.118 1.00 25.00 C ATOM 692 O PHE B 25 1.626 13.001 -8.194 1.00 25.00 O ATOM 693 CB PHE B 25 1.837 16.088 -6.943 1.00 25.00 C ATOM 694 CG PHE B 25 1.067 15.323 -5.902 1.00 25.00 C ATOM 695 CD1 PHE B 25 -0.329 15.466 -5.792 1.00 25.00 C ATOM 696 CD2 PHE B 25 1.734 14.454 -5.014 1.00 25.00 C ATOM 697 CE1 PHE B 25 -1.054 14.754 -4.811 1.00 25.00 C ATOM 698 CE2 PHE B 25 1.015 13.725 -4.035 1.00 25.00 C ATOM 699 CZ PHE B 25 -0.383 13.876 -3.935 1.00 25.00 C ATOM 0 H PHE B 25 -0.037 14.676 -8.510 1.00 25.00 H new ATOM 0 HA PHE B 25 2.631 15.940 -8.905 1.00 25.00 H new ATOM 0 HB2 PHE B 25 2.845 16.275 -6.572 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.366 17.060 -7.089 1.00 25.00 H new ATOM 0 HD1 PHE B 25 -0.852 16.128 -6.466 1.00 25.00 H new ATOM 0 HD2 PHE B 25 2.806 14.343 -5.081 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -2.123 14.882 -4.732 1.00 25.00 H new ATOM 0 HE2 PHE B 25 1.536 13.055 -3.367 1.00 25.00 H new ATOM 0 HZ PHE B 25 -0.937 13.322 -3.192 1.00 25.00 H new ATOM 709 N TYR B 26 3.702 13.775 -7.890 1.00 25.00 N ATOM 710 CA TYR B 26 4.275 12.455 -7.691 1.00 25.00 C ATOM 711 C TYR B 26 5.375 12.604 -6.661 1.00 25.00 C ATOM 712 O TYR B 26 6.090 13.599 -6.667 1.00 25.00 O ATOM 713 CB TYR B 26 4.837 11.916 -9.005 1.00 25.00 C ATOM 714 CG TYR B 26 5.246 10.467 -8.910 1.00 25.00 C ATOM 715 CD1 TYR B 26 4.305 9.445 -9.134 1.00 25.00 C ATOM 716 CD2 TYR B 26 6.567 10.105 -8.579 1.00 25.00 C ATOM 717 CE1 TYR B 26 4.675 8.083 -9.031 1.00 25.00 C ATOM 718 CE2 TYR B 26 6.940 8.742 -8.466 1.00 25.00 C ATOM 719 CZ TYR B 26 5.987 7.743 -8.693 1.00 25.00 C ATOM 720 OH TYR B 26 6.345 6.423 -8.580 1.00 25.00 O ATOM 0 H TYR B 26 4.376 14.539 -7.838 1.00 25.00 H new ATOM 0 HA TYR B 26 3.519 11.748 -7.349 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.088 12.028 -9.789 1.00 25.00 H new ATOM 0 HB3 TYR B 26 5.699 12.514 -9.300 1.00 25.00 H new ATOM 0 HD1 TYR B 26 3.288 9.703 -9.388 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.304 10.876 -8.409 1.00 25.00 H new ATOM 0 HE1 TYR B 26 3.945 7.308 -9.213 1.00 25.00 H new ATOM 0 HE2 TYR B 26 7.954 8.476 -8.206 1.00 25.00 H new ATOM 0 HH TYR B 26 7.293 6.361 -8.340 1.00 25.00 H new