USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 12 SER OG : rot 180:sc= 0.0474 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.819 K(o=-0.77,f=-2.6) USER MOD Single : A 5 GLN : amide:sc= -0.697 K(o=-0.7,f=-1.2!) USER MOD Single : A 8 THR OG1 : rot 176:sc= 0.743 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0428 X(o=-0.043,f=-0.2) USER MOD Single : B 4 GLN : amide:sc= -0.0354 X(o=-0.035,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0.0513 K(o=0.051,f=-0.76) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.345 4.980 -1.168 1.00 0.00 N ATOM 11 CA ILE A 2 -3.868 4.978 -1.401 1.00 0.00 C ATOM 12 C ILE A 2 -3.540 5.928 -2.554 1.00 0.00 C ATOM 13 O ILE A 2 -2.443 6.438 -2.663 1.00 0.00 O ATOM 14 CB ILE A 2 -3.380 3.558 -1.730 1.00 0.00 C ATOM 15 CG1 ILE A 2 -1.882 3.465 -1.419 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.616 3.239 -3.210 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.470 1.999 -1.280 1.00 0.00 C ATOM 0 HA ILE A 2 -3.360 5.314 -0.497 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.935 2.839 -1.127 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.306 3.940 -2.214 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.659 4.004 -0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.265 2.230 -3.425 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.681 3.307 -3.432 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.070 3.953 -3.827 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.404 1.940 -1.059 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.035 1.538 -0.470 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.677 1.473 -2.212 1.00 0.00 H new ATOM 29 N VAL A 3 -4.493 6.176 -3.408 1.00 0.00 N ATOM 30 CA VAL A 3 -4.258 7.105 -4.551 1.00 0.00 C ATOM 31 C VAL A 3 -3.780 8.457 -4.021 1.00 0.00 C ATOM 32 O VAL A 3 -3.282 9.279 -4.759 1.00 0.00 O ATOM 33 CB VAL A 3 -5.565 7.314 -5.317 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.259 7.805 -6.731 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.331 5.996 -5.393 1.00 0.00 C ATOM 0 H VAL A 3 -5.429 5.774 -3.364 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.504 6.676 -5.211 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.170 8.057 -4.798 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.192 7.953 -7.275 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.716 8.749 -6.679 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.651 7.064 -7.250 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.262 6.147 -5.939 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.724 5.252 -5.909 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.554 5.646 -4.385 1.00 0.00 H new ATOM 45 N GLU A 4 -3.942 8.699 -2.752 1.00 0.00 N ATOM 46 CA GLU A 4 -3.506 10.005 -2.186 1.00 0.00 C ATOM 47 C GLU A 4 -2.233 9.810 -1.359 1.00 0.00 C ATOM 48 O GLU A 4 -1.683 10.750 -0.821 1.00 0.00 O ATOM 49 CB GLU A 4 -4.613 10.570 -1.290 1.00 0.00 C ATOM 50 CG GLU A 4 -4.181 11.925 -0.722 1.00 0.00 C ATOM 51 CD GLU A 4 -3.801 12.864 -1.869 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.311 12.670 -2.960 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.008 13.762 -1.636 1.00 0.00 O ATOM 0 H GLU A 4 -4.357 8.051 -2.083 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.305 10.701 -3.001 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.534 10.682 -1.862 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.825 9.876 -0.477 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.990 12.360 -0.136 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.334 11.795 -0.049 1.00 0.00 H new ATOM 60 N GLN A 5 -1.768 8.598 -1.236 1.00 0.00 N ATOM 61 CA GLN A 5 -0.543 8.356 -0.423 1.00 0.00 C ATOM 62 C GLN A 5 0.666 8.135 -1.335 1.00 0.00 C ATOM 63 O GLN A 5 1.503 9.003 -1.485 1.00 0.00 O ATOM 64 CB GLN A 5 -0.752 7.123 0.462 1.00 0.00 C ATOM 65 CG GLN A 5 -1.861 7.396 1.486 1.00 0.00 C ATOM 66 CD GLN A 5 -1.692 8.800 2.077 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.608 9.177 2.478 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.725 9.593 2.149 1.00 0.00 N ATOM 0 H GLN A 5 -2.181 7.768 -1.661 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.356 9.229 0.203 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.017 6.264 -0.154 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.176 6.872 0.976 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.837 7.308 1.010 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.826 6.651 2.281 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.635 9.277 1.813 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.623 10.529 2.542 1.00 0.00 H new ATOM 77 N CYS A 6 0.775 6.983 -1.938 1.00 0.00 N ATOM 78 CA CYS A 6 1.950 6.725 -2.827 1.00 0.00 C ATOM 79 C CYS A 6 1.860 7.608 -4.071 1.00 0.00 C ATOM 80 O CYS A 6 2.851 7.876 -4.722 1.00 0.00 O ATOM 81 CB CYS A 6 1.986 5.266 -3.277 1.00 0.00 C ATOM 82 SG CYS A 6 3.550 4.502 -2.787 1.00 0.00 S ATOM 0 H CYS A 6 0.110 6.214 -1.857 1.00 0.00 H new ATOM 0 HA CYS A 6 2.854 6.951 -2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.152 4.721 -2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.867 5.208 -4.359 1.00 0.00 H new ATOM 87 N CYS A 7 0.683 8.054 -4.416 1.00 0.00 N ATOM 88 CA CYS A 7 0.545 8.916 -5.624 1.00 0.00 C ATOM 89 C CYS A 7 1.056 10.316 -5.284 1.00 0.00 C ATOM 90 O CYS A 7 1.842 10.898 -6.005 1.00 0.00 O ATOM 91 CB CYS A 7 -0.927 9.001 -6.028 1.00 0.00 C ATOM 92 SG CYS A 7 -1.057 9.390 -7.791 1.00 0.00 S ATOM 0 H CYS A 7 -0.185 7.860 -3.917 1.00 0.00 H new ATOM 0 HA CYS A 7 1.120 8.494 -6.449 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.427 8.056 -5.817 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.432 9.767 -5.439 1.00 0.00 H new ATOM 97 N THR A 8 0.620 10.851 -4.177 1.00 0.00 N ATOM 98 CA THR A 8 1.080 12.203 -3.766 1.00 0.00 C ATOM 99 C THR A 8 2.424 12.056 -3.048 1.00 0.00 C ATOM 100 O THR A 8 3.367 12.775 -3.316 1.00 0.00 O ATOM 101 CB THR A 8 0.042 12.828 -2.825 1.00 0.00 C ATOM 102 OG1 THR A 8 -1.066 13.289 -3.587 1.00 0.00 O ATOM 103 CG2 THR A 8 0.666 14.005 -2.072 1.00 0.00 C ATOM 0 H THR A 8 -0.038 10.406 -3.538 1.00 0.00 H new ATOM 0 HA THR A 8 1.197 12.849 -4.636 1.00 0.00 H new ATOM 0 HB THR A 8 -0.291 12.079 -2.107 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.757 13.635 -2.984 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.076 14.445 -1.405 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.516 13.653 -1.487 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.003 14.756 -2.786 1.00 0.00 H new ATOM 111 N SER A 9 2.519 11.111 -2.151 1.00 0.00 N ATOM 112 CA SER A 9 3.799 10.887 -1.423 1.00 0.00 C ATOM 113 C SER A 9 4.265 9.454 -1.682 1.00 0.00 C ATOM 114 O SER A 9 3.795 8.800 -2.591 1.00 0.00 O ATOM 115 CB SER A 9 3.582 11.085 0.076 1.00 0.00 C ATOM 116 OG SER A 9 4.112 12.344 0.465 1.00 0.00 O ATOM 0 H SER A 9 1.760 10.482 -1.891 1.00 0.00 H new ATOM 0 HA SER A 9 4.550 11.596 -1.772 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.519 11.037 0.311 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.068 10.285 0.634 1.00 0.00 H new ATOM 0 HG SER A 9 3.973 12.475 1.426 1.00 0.00 H new ATOM 122 N ILE A 10 5.180 8.955 -0.898 1.00 0.00 N ATOM 123 CA ILE A 10 5.654 7.564 -1.119 1.00 0.00 C ATOM 124 C ILE A 10 5.002 6.615 -0.104 1.00 0.00 C ATOM 125 O ILE A 10 4.562 7.029 0.950 1.00 0.00 O ATOM 126 CB ILE A 10 7.178 7.523 -0.996 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.671 6.204 -1.577 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.613 7.654 0.465 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.555 5.084 -0.537 1.00 0.00 C ATOM 0 H ILE A 10 5.617 9.448 -0.119 1.00 0.00 H new ATOM 0 HA ILE A 10 5.370 7.237 -2.119 1.00 0.00 H new ATOM 0 HB ILE A 10 7.610 8.360 -1.544 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.088 5.949 -2.462 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.708 6.306 -1.897 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.701 7.622 0.525 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.255 8.602 0.868 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.193 6.832 1.045 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.911 4.149 -0.968 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.158 5.334 0.336 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.513 4.972 -0.238 1.00 0.00 H new ATOM 141 N CYS A 11 4.957 5.336 -0.402 1.00 0.00 N ATOM 142 CA CYS A 11 4.354 4.364 0.564 1.00 0.00 C ATOM 143 C CYS A 11 5.265 3.141 0.669 1.00 0.00 C ATOM 144 O CYS A 11 5.420 2.387 -0.272 1.00 0.00 O ATOM 145 CB CYS A 11 2.954 3.916 0.111 1.00 0.00 C ATOM 146 SG CYS A 11 3.053 3.054 -1.476 1.00 0.00 S ATOM 0 H CYS A 11 5.310 4.927 -1.267 1.00 0.00 H new ATOM 0 HA CYS A 11 4.256 4.855 1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.514 3.260 0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.299 4.782 0.022 1.00 0.00 H new ATOM 151 N SER A 12 5.876 2.943 1.803 1.00 0.00 N ATOM 152 CA SER A 12 6.786 1.774 1.966 1.00 0.00 C ATOM 153 C SER A 12 5.985 0.535 2.366 1.00 0.00 C ATOM 154 O SER A 12 4.890 0.630 2.883 1.00 0.00 O ATOM 155 CB SER A 12 7.817 2.081 3.052 1.00 0.00 C ATOM 156 OG SER A 12 7.809 3.474 3.329 1.00 0.00 O ATOM 0 H SER A 12 5.785 3.540 2.625 1.00 0.00 H new ATOM 0 HA SER A 12 7.291 1.582 1.019 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.588 1.518 3.957 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.809 1.769 2.726 1.00 0.00 H new ATOM 0 HG SER A 12 8.468 3.673 4.026 1.00 0.00 H new ATOM 162 N LEU A 13 6.538 -0.624 2.108 1.00 0.00 N ATOM 163 CA LEU A 13 5.848 -1.912 2.445 1.00 0.00 C ATOM 164 C LEU A 13 5.002 -1.754 3.710 1.00 0.00 C ATOM 165 O LEU A 13 3.978 -2.386 3.852 1.00 0.00 O ATOM 166 CB LEU A 13 6.839 -3.081 2.682 1.00 0.00 C ATOM 167 CG LEU A 13 8.313 -2.665 2.581 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.664 -2.361 1.129 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.581 -1.445 3.462 1.00 0.00 C ATOM 0 H LEU A 13 7.453 -0.736 1.671 1.00 0.00 H new ATOM 0 HA LEU A 13 5.224 -2.150 1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.657 -3.507 3.669 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.641 -3.868 1.954 1.00 0.00 H new ATOM 0 HG LEU A 13 8.939 -3.485 2.931 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.711 -2.066 1.062 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.498 -3.250 0.521 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.034 -1.549 0.765 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.630 -1.161 3.381 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.954 -0.615 3.135 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.350 -1.687 4.499 1.00 0.00 H new ATOM 181 N TYR A 14 5.419 -0.929 4.632 1.00 0.00 N ATOM 182 CA TYR A 14 4.634 -0.754 5.885 1.00 0.00 C ATOM 183 C TYR A 14 3.233 -0.279 5.556 1.00 0.00 C ATOM 184 O TYR A 14 2.260 -0.973 5.772 1.00 0.00 O ATOM 185 CB TYR A 14 5.329 0.272 6.787 1.00 0.00 C ATOM 186 CG TYR A 14 4.704 0.253 8.164 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.316 -0.963 8.745 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.516 1.453 8.863 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.743 -0.976 10.024 1.00 0.00 C ATOM 190 CE2 TYR A 14 3.942 1.438 10.141 1.00 0.00 C ATOM 191 CZ TYR A 14 3.556 0.224 10.721 1.00 0.00 C ATOM 192 OH TYR A 14 2.992 0.209 11.980 1.00 0.00 O ATOM 0 H TYR A 14 6.269 -0.369 4.571 1.00 0.00 H new ATOM 0 HA TYR A 14 4.572 -1.710 6.405 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.393 0.046 6.858 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.243 1.268 6.353 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.459 -1.889 8.207 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.814 2.390 8.416 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.445 -1.912 10.472 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.797 2.363 10.679 1.00 0.00 H new ATOM 0 HH TYR A 14 2.935 1.125 12.324 1.00 0.00 H new ATOM 202 N GLN A 15 3.121 0.898 5.044 1.00 0.00 N ATOM 203 CA GLN A 15 1.779 1.425 4.709 1.00 0.00 C ATOM 204 C GLN A 15 1.127 0.548 3.632 1.00 0.00 C ATOM 205 O GLN A 15 -0.080 0.390 3.610 1.00 0.00 O ATOM 206 CB GLN A 15 1.909 2.866 4.218 1.00 0.00 C ATOM 207 CG GLN A 15 2.473 3.735 5.343 1.00 0.00 C ATOM 208 CD GLN A 15 3.957 4.001 5.089 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.335 4.434 4.018 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.820 3.759 6.036 1.00 0.00 N ATOM 0 H GLN A 15 3.900 1.524 4.840 1.00 0.00 H new ATOM 0 HA GLN A 15 1.147 1.408 5.597 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.564 2.908 3.348 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.936 3.244 3.904 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.928 4.677 5.397 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.342 3.236 6.303 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.503 3.396 6.935 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.813 3.933 5.878 1.00 0.00 H new ATOM 219 N LEU A 16 1.891 -0.050 2.746 1.00 0.00 N ATOM 220 CA LEU A 16 1.243 -0.907 1.716 1.00 0.00 C ATOM 221 C LEU A 16 0.999 -2.301 2.288 1.00 0.00 C ATOM 222 O LEU A 16 0.324 -3.116 1.690 1.00 0.00 O ATOM 223 CB LEU A 16 2.084 -0.982 0.448 1.00 0.00 C ATOM 224 CG LEU A 16 1.169 -0.977 -0.771 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.440 0.243 -1.650 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.447 -2.246 -1.574 1.00 0.00 C ATOM 0 H LEU A 16 2.907 0.018 2.695 1.00 0.00 H new ATOM 0 HA LEU A 16 0.286 -0.460 1.445 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.771 -0.137 0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.692 -1.886 0.455 1.00 0.00 H new ATOM 0 HG LEU A 16 0.130 -0.938 -0.445 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.775 0.224 -2.513 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.263 1.152 -1.075 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.476 0.224 -1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.804 -2.268 -2.454 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.491 -2.257 -1.887 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.245 -3.120 -0.955 1.00 0.00 H new ATOM 238 N GLU A 17 1.496 -2.571 3.468 1.00 0.00 N ATOM 239 CA GLU A 17 1.230 -3.899 4.088 1.00 0.00 C ATOM 240 C GLU A 17 -0.175 -3.870 4.680 1.00 0.00 C ATOM 241 O GLU A 17 -0.609 -4.803 5.327 1.00 0.00 O ATOM 242 CB GLU A 17 2.239 -4.188 5.202 1.00 0.00 C ATOM 243 CG GLU A 17 3.011 -5.466 4.866 1.00 0.00 C ATOM 244 CD GLU A 17 4.084 -5.713 5.928 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.575 -4.744 6.481 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.394 -6.868 6.169 1.00 0.00 O ATOM 0 H GLU A 17 2.069 -1.935 4.023 1.00 0.00 H new ATOM 0 HA GLU A 17 1.320 -4.679 3.332 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.928 -3.351 5.310 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.723 -4.301 6.155 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.328 -6.314 4.821 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.473 -5.376 3.883 1.00 0.00 H new ATOM 253 N ASN A 18 -0.894 -2.798 4.463 1.00 0.00 N ATOM 254 CA ASN A 18 -2.270 -2.708 5.012 1.00 0.00 C ATOM 255 C ASN A 18 -3.270 -2.791 3.861 1.00 0.00 C ATOM 256 O ASN A 18 -4.430 -2.466 4.005 1.00 0.00 O ATOM 257 CB ASN A 18 -2.433 -1.373 5.737 1.00 0.00 C ATOM 258 CG ASN A 18 -2.253 -1.580 7.242 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.152 -1.318 8.016 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.119 -2.042 7.694 1.00 0.00 N ATOM 0 H ASN A 18 -0.584 -1.986 3.930 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.448 -3.525 5.711 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.700 -0.656 5.368 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.419 -0.955 5.533 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.989 -2.183 8.696 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.363 -2.262 7.045 1.00 0.00 H new ATOM 267 N TYR A 19 -2.822 -3.214 2.711 1.00 0.00 N ATOM 268 CA TYR A 19 -3.740 -3.307 1.547 1.00 0.00 C ATOM 269 C TYR A 19 -3.740 -4.731 0.995 1.00 0.00 C ATOM 270 O TYR A 19 -4.051 -4.957 -0.157 1.00 0.00 O ATOM 271 CB TYR A 19 -3.274 -2.330 0.474 1.00 0.00 C ATOM 272 CG TYR A 19 -3.472 -0.923 0.980 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.710 -0.541 1.515 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.420 -0.002 0.918 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.896 0.765 1.986 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.606 1.306 1.390 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.844 1.689 1.922 1.00 0.00 C ATOM 278 OH TYR A 19 -4.028 2.975 2.385 1.00 0.00 O ATOM 0 H TYR A 19 -1.859 -3.499 2.530 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.755 -3.056 1.856 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.224 -2.502 0.237 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.837 -2.483 -0.446 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.520 -1.253 1.564 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.466 -0.298 0.507 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.850 1.060 2.398 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.795 2.018 1.343 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.200 3.486 2.269 1.00 0.00 H new ATOM 288 N CYS A 20 -3.402 -5.700 1.804 1.00 0.00 N ATOM 289 CA CYS A 20 -3.399 -7.101 1.309 1.00 0.00 C ATOM 290 C CYS A 20 -4.602 -7.851 1.883 1.00 0.00 C ATOM 291 O CYS A 20 -5.006 -7.632 3.008 1.00 0.00 O ATOM 292 CB CYS A 20 -2.109 -7.801 1.737 1.00 0.00 C ATOM 293 SG CYS A 20 -0.682 -6.839 1.180 1.00 0.00 S ATOM 0 H CYS A 20 -3.130 -5.580 2.780 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.460 -7.095 0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.085 -7.911 2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.071 -8.805 1.314 1.00 0.00 H new ATOM 298 N ASN A 21 -5.179 -8.735 1.116 1.00 0.00 N ATOM 299 CA ASN A 21 -6.357 -9.499 1.613 1.00 0.00 C ATOM 300 C ASN A 21 -5.894 -10.554 2.619 1.00 0.00 C ATOM 301 O ASN A 21 -5.400 -11.582 2.186 1.00 0.00 O ATOM 302 CB ASN A 21 -7.049 -10.187 0.434 1.00 0.00 C ATOM 303 CG ASN A 21 -8.466 -9.630 0.278 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.206 -9.546 1.237 1.00 0.00 O ATOM 305 ND2 ASN A 21 -8.878 -9.245 -0.900 1.00 0.00 N ATOM 306 OXT ASN A 21 -6.041 -10.317 3.807 1.00 0.00 O ATOM 0 H ASN A 21 -4.885 -8.961 0.166 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.055 -8.817 2.099 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.480 -10.024 -0.481 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.086 -11.264 0.598 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.821 -8.874 -1.014 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.257 -9.315 -1.706 1.00 0.00 H new ATOM 366 N GLN B 4 9.639 3.457 -2.380 1.00 0.00 N ATOM 367 CA GLN B 4 9.218 3.886 -3.747 1.00 0.00 C ATOM 368 C GLN B 4 7.765 4.373 -3.752 1.00 0.00 C ATOM 369 O GLN B 4 6.933 3.928 -2.980 1.00 0.00 O ATOM 370 CB GLN B 4 9.362 2.713 -4.717 1.00 0.00 C ATOM 371 CG GLN B 4 9.432 3.240 -6.151 1.00 0.00 C ATOM 372 CD GLN B 4 10.629 2.614 -6.871 1.00 0.00 C ATOM 373 OE1 GLN B 4 11.429 3.312 -7.459 1.00 0.00 O ATOM 374 NE2 GLN B 4 10.787 1.318 -6.848 1.00 0.00 N ATOM 0 HA GLN B 4 9.859 4.711 -4.058 1.00 0.00 H new ATOM 0 HB2 GLN B 4 10.261 2.143 -4.484 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.517 2.033 -4.609 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.510 3.002 -6.682 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.525 4.326 -6.146 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.115 0.731 -6.354 1.00 0.00 H new ATOM 0 HE22 GLN B 4 11.583 0.893 -7.324 1.00 0.00 H new ATOM 383 N HIS B 5 7.454 5.303 -4.621 1.00 0.00 N ATOM 384 CA HIS B 5 6.062 5.829 -4.687 1.00 0.00 C ATOM 385 C HIS B 5 5.365 5.283 -5.938 1.00 0.00 C ATOM 386 O HIS B 5 6.001 5.015 -6.937 1.00 0.00 O ATOM 387 CB HIS B 5 6.089 7.363 -4.716 1.00 0.00 C ATOM 388 CG HIS B 5 6.445 7.850 -6.096 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.724 7.728 -6.597 1.00 0.00 N ATOM 390 CD2 HIS B 5 5.686 8.460 -7.054 1.00 0.00 C ATOM 391 CE1 HIS B 5 7.705 8.260 -7.827 1.00 0.00 C ATOM 392 NE2 HIS B 5 6.479 8.719 -8.151 1.00 0.00 N ATOM 0 H HIS B 5 8.106 5.719 -5.286 1.00 0.00 H new ATOM 0 HA HIS B 5 5.508 5.506 -3.806 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.116 7.757 -4.423 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.814 7.735 -3.993 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.637 8.700 -6.966 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.565 8.314 -8.478 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.198 9.164 -9.024 1.00 0.00 H new ATOM 400 N LEU B 6 4.063 5.110 -5.898 1.00 0.00 N ATOM 401 CA LEU B 6 3.362 4.575 -7.091 1.00 0.00 C ATOM 402 C LEU B 6 1.941 5.134 -7.214 1.00 0.00 C ATOM 403 O LEU B 6 1.424 5.780 -6.323 1.00 0.00 O ATOM 404 CB LEU B 6 3.310 3.053 -7.037 1.00 0.00 C ATOM 405 CG LEU B 6 4.720 2.503 -6.906 1.00 0.00 C ATOM 406 CD1 LEU B 6 5.119 2.557 -5.447 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.753 1.054 -7.384 1.00 0.00 C ATOM 0 H LEU B 6 3.468 5.316 -5.095 1.00 0.00 H new ATOM 0 HA LEU B 6 3.927 4.891 -7.968 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.702 2.729 -6.193 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.838 2.662 -7.938 1.00 0.00 H new ATOM 0 HG LEU B 6 5.408 3.094 -7.510 1.00 0.00 H new ATOM 0 HD11 LEU B 6 6.130 2.166 -5.332 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.087 3.590 -5.099 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.427 1.955 -4.858 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.766 0.662 -7.289 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.074 0.455 -6.777 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.443 1.008 -8.428 1.00 0.00 H new ATOM 419 N CYS B 7 1.322 4.880 -8.337 1.00 0.00 N ATOM 420 CA CYS B 7 -0.063 5.369 -8.596 1.00 0.00 C ATOM 421 C CYS B 7 -0.666 4.536 -9.734 1.00 0.00 C ATOM 422 O CYS B 7 0.045 4.016 -10.570 1.00 0.00 O ATOM 423 CB CYS B 7 -0.006 6.840 -9.012 1.00 0.00 C ATOM 424 SG CYS B 7 -1.586 7.638 -8.642 1.00 0.00 S ATOM 0 H CYS B 7 1.729 4.342 -9.102 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.675 5.272 -7.699 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.801 7.347 -8.483 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.212 6.919 -10.077 1.00 0.00 H new ATOM 429 N GLY B 8 -1.964 4.394 -9.775 1.00 0.00 N ATOM 430 CA GLY B 8 -2.586 3.582 -10.866 1.00 0.00 C ATOM 431 C GLY B 8 -1.936 2.197 -10.888 1.00 0.00 C ATOM 432 O GLY B 8 -1.698 1.601 -9.856 1.00 0.00 O ATOM 0 H GLY B 8 -2.618 4.801 -9.106 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.660 3.491 -10.703 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.451 4.077 -11.828 1.00 0.00 H new ATOM 436 N SER B 9 -1.630 1.680 -12.050 1.00 0.00 N ATOM 437 CA SER B 9 -0.981 0.340 -12.110 1.00 0.00 C ATOM 438 C SER B 9 0.166 0.326 -11.100 1.00 0.00 C ATOM 439 O SER B 9 0.244 -0.532 -10.243 1.00 0.00 O ATOM 440 CB SER B 9 -0.434 0.091 -13.515 1.00 0.00 C ATOM 441 OG SER B 9 -0.255 -1.306 -13.708 1.00 0.00 O ATOM 0 H SER B 9 -1.800 2.125 -12.952 1.00 0.00 H new ATOM 0 HA SER B 9 -1.704 -0.441 -11.875 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.122 0.488 -14.261 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.514 0.612 -13.646 1.00 0.00 H new ATOM 0 HG SER B 9 0.094 -1.470 -14.609 1.00 0.00 H new ATOM 447 N ASP B 10 1.040 1.294 -11.177 1.00 0.00 N ATOM 448 CA ASP B 10 2.157 1.366 -10.209 1.00 0.00 C ATOM 449 C ASP B 10 1.578 1.132 -8.808 1.00 0.00 C ATOM 450 O ASP B 10 2.198 0.512 -7.967 1.00 0.00 O ATOM 451 CB ASP B 10 2.824 2.737 -10.358 1.00 0.00 C ATOM 452 CG ASP B 10 3.816 2.683 -11.521 1.00 0.00 C ATOM 453 OD1 ASP B 10 4.334 1.609 -11.783 1.00 0.00 O ATOM 454 OD2 ASP B 10 4.039 3.714 -12.133 1.00 0.00 O ATOM 0 H ASP B 10 1.023 2.038 -11.874 1.00 0.00 H new ATOM 0 HA ASP B 10 2.919 0.607 -10.386 1.00 0.00 H new ATOM 0 HB2 ASP B 10 2.071 3.504 -10.540 1.00 0.00 H new ATOM 0 HB3 ASP B 10 3.339 3.008 -9.436 1.00 0.00 H new ATOM 459 N LEU B 11 0.369 1.575 -8.567 1.00 0.00 N ATOM 460 CA LEU B 11 -0.268 1.325 -7.250 1.00 0.00 C ATOM 461 C LEU B 11 -0.553 -0.170 -7.176 1.00 0.00 C ATOM 462 O LEU B 11 -0.214 -0.851 -6.228 1.00 0.00 O ATOM 463 CB LEU B 11 -1.610 2.074 -7.198 1.00 0.00 C ATOM 464 CG LEU B 11 -1.904 2.670 -5.810 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.024 2.041 -4.728 1.00 0.00 C ATOM 466 CD2 LEU B 11 -1.664 4.175 -5.874 1.00 0.00 C ATOM 0 H LEU B 11 -0.201 2.100 -9.231 1.00 0.00 H new ATOM 0 HA LEU B 11 0.372 1.656 -6.432 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.604 2.874 -7.938 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.414 1.391 -7.473 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.940 2.459 -5.545 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.260 2.487 -3.762 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.209 0.968 -4.687 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.025 2.220 -4.963 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.867 4.618 -4.899 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.627 4.367 -6.151 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.326 4.618 -6.618 1.00 0.00 H new ATOM 491 N GLU B 13 0.890 -2.336 -8.473 1.00 0.00 N ATOM 492 CA GLU B 13 2.189 -3.065 -8.379 1.00 0.00 C ATOM 493 C GLU B 13 2.631 -3.189 -6.922 1.00 0.00 C ATOM 494 O GLU B 13 2.850 -4.279 -6.434 1.00 0.00 O ATOM 495 CB GLU B 13 3.271 -2.320 -9.161 1.00 0.00 C ATOM 496 CG GLU B 13 3.598 -3.086 -10.444 1.00 0.00 C ATOM 497 CD GLU B 13 4.652 -4.151 -10.145 1.00 0.00 C ATOM 498 OE1 GLU B 13 5.687 -3.796 -9.604 1.00 0.00 O ATOM 499 OE2 GLU B 13 4.407 -5.303 -10.458 1.00 0.00 O ATOM 0 HA GLU B 13 2.048 -4.060 -8.801 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.930 -1.313 -9.404 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.168 -2.215 -8.550 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.697 -3.552 -10.842 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.965 -2.399 -11.207 1.00 0.00 H new ATOM 506 N ALA B 14 2.767 -2.092 -6.218 1.00 0.00 N ATOM 507 CA ALA B 14 3.194 -2.184 -4.794 1.00 0.00 C ATOM 508 C ALA B 14 2.375 -3.288 -4.148 1.00 0.00 C ATOM 509 O ALA B 14 2.887 -4.161 -3.479 1.00 0.00 O ATOM 510 CB ALA B 14 2.933 -0.854 -4.083 1.00 0.00 C ATOM 0 H ALA B 14 2.602 -1.148 -6.566 1.00 0.00 H new ATOM 0 HA ALA B 14 4.260 -2.402 -4.723 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.248 -0.930 -3.042 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.496 -0.061 -4.576 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.869 -0.622 -4.124 1.00 0.00 H new ATOM 516 N LEU B 15 1.101 -3.263 -4.387 1.00 0.00 N ATOM 517 CA LEU B 15 0.213 -4.319 -3.834 1.00 0.00 C ATOM 518 C LEU B 15 0.566 -5.653 -4.502 1.00 0.00 C ATOM 519 O LEU B 15 0.499 -6.703 -3.893 1.00 0.00 O ATOM 520 CB LEU B 15 -1.247 -3.996 -4.163 1.00 0.00 C ATOM 521 CG LEU B 15 -1.601 -2.537 -3.809 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.098 -2.351 -3.954 1.00 0.00 C ATOM 523 CD2 LEU B 15 -1.217 -2.173 -2.372 1.00 0.00 C ATOM 0 H LEU B 15 0.630 -2.552 -4.946 1.00 0.00 H new ATOM 0 HA LEU B 15 0.346 -4.373 -2.754 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.428 -4.167 -5.224 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.902 -4.673 -3.615 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.041 -1.891 -4.485 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.363 -1.323 -3.707 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.393 -2.564 -4.981 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.616 -3.032 -3.279 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.488 -1.136 -2.175 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.747 -2.825 -1.678 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.142 -2.299 -2.239 1.00 0.00 H new ATOM 535 N TYR B 16 0.927 -5.614 -5.760 1.00 0.00 N ATOM 536 CA TYR B 16 1.270 -6.873 -6.487 1.00 0.00 C ATOM 537 C TYR B 16 2.657 -7.361 -6.059 1.00 0.00 C ATOM 538 O TYR B 16 2.944 -8.541 -6.090 1.00 0.00 O ATOM 539 CB TYR B 16 1.282 -6.596 -7.992 1.00 0.00 C ATOM 540 CG TYR B 16 0.142 -7.316 -8.675 1.00 0.00 C ATOM 541 CD1 TYR B 16 0.180 -8.708 -8.831 1.00 0.00 C ATOM 542 CD2 TYR B 16 -0.948 -6.586 -9.166 1.00 0.00 C ATOM 543 CE1 TYR B 16 -0.877 -9.368 -9.477 1.00 0.00 C ATOM 544 CE2 TYR B 16 -2.002 -7.245 -9.812 1.00 0.00 C ATOM 545 CZ TYR B 16 -1.967 -8.636 -9.966 1.00 0.00 C ATOM 546 OH TYR B 16 -3.006 -9.284 -10.604 1.00 0.00 O ATOM 0 H TYR B 16 0.999 -4.762 -6.316 1.00 0.00 H new ATOM 0 HA TYR B 16 0.529 -7.637 -6.252 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.201 -5.524 -8.170 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.231 -6.919 -8.419 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.021 -9.272 -8.455 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.976 -5.513 -9.046 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.850 -10.441 -9.597 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.841 -6.680 -10.191 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.680 -8.628 -10.879 1.00 0.00 H new ATOM 556 N LEU B 17 3.523 -6.467 -5.667 1.00 0.00 N ATOM 557 CA LEU B 17 4.888 -6.891 -5.248 1.00 0.00 C ATOM 558 C LEU B 17 4.923 -7.055 -3.738 1.00 0.00 C ATOM 559 O LEU B 17 5.720 -7.796 -3.196 1.00 0.00 O ATOM 560 CB LEU B 17 5.899 -5.825 -5.648 1.00 0.00 C ATOM 561 CG LEU B 17 6.612 -6.263 -6.926 1.00 0.00 C ATOM 562 CD1 LEU B 17 7.239 -7.645 -6.720 1.00 0.00 C ATOM 563 CD2 LEU B 17 5.600 -6.323 -8.072 1.00 0.00 C ATOM 0 H LEU B 17 3.345 -5.464 -5.619 1.00 0.00 H new ATOM 0 HA LEU B 17 5.135 -7.836 -5.733 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.396 -4.871 -5.807 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.623 -5.674 -4.847 1.00 0.00 H new ATOM 0 HG LEU B 17 7.397 -5.547 -7.169 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.747 -7.954 -7.634 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.959 -7.600 -5.903 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.459 -8.366 -6.477 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.104 -6.635 -8.987 1.00 0.00 H new ATOM 0 HD22 LEU B 17 4.815 -7.039 -7.827 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.158 -5.337 -8.219 1.00 0.00 H new ATOM 575 N VAL B 18 4.069 -6.358 -3.053 1.00 0.00 N ATOM 576 CA VAL B 18 4.052 -6.454 -1.576 1.00 0.00 C ATOM 577 C VAL B 18 3.415 -7.785 -1.156 1.00 0.00 C ATOM 578 O VAL B 18 3.944 -8.501 -0.329 1.00 0.00 O ATOM 579 CB VAL B 18 3.251 -5.276 -1.025 1.00 0.00 C ATOM 580 CG1 VAL B 18 2.771 -5.593 0.387 1.00 0.00 C ATOM 581 CG2 VAL B 18 4.140 -4.034 -0.977 1.00 0.00 C ATOM 0 H VAL B 18 3.379 -5.723 -3.455 1.00 0.00 H new ATOM 0 HA VAL B 18 5.067 -6.420 -1.179 1.00 0.00 H new ATOM 0 HB VAL B 18 2.393 -5.096 -1.672 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.200 -4.749 0.775 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.138 -6.480 0.366 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.631 -5.776 1.031 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.569 -3.193 -0.584 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.997 -4.225 -0.331 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.489 -3.797 -1.982 1.00 0.00 H new ATOM 591 N CYS B 19 2.284 -8.120 -1.716 1.00 0.00 N ATOM 592 CA CYS B 19 1.622 -9.400 -1.340 1.00 0.00 C ATOM 593 C CYS B 19 1.272 -10.193 -2.602 1.00 0.00 C ATOM 594 O CYS B 19 1.893 -11.193 -2.907 1.00 0.00 O ATOM 595 CB CYS B 19 0.347 -9.099 -0.551 1.00 0.00 C ATOM 596 SG CYS B 19 0.779 -8.217 0.970 1.00 0.00 S ATOM 0 H CYS B 19 1.792 -7.564 -2.415 1.00 0.00 H new ATOM 0 HA CYS B 19 2.300 -9.991 -0.724 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.334 -8.497 -1.153 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.174 -10.026 -0.312 1.00 0.00 H new ATOM 601 N GLY B 20 0.283 -9.762 -3.338 1.00 0.00 N ATOM 602 CA GLY B 20 -0.099 -10.501 -4.575 1.00 0.00 C ATOM 603 C GLY B 20 -0.754 -11.829 -4.193 1.00 0.00 C ATOM 604 O GLY B 20 -1.895 -12.087 -4.520 1.00 0.00 O ATOM 0 H GLY B 20 -0.275 -8.932 -3.137 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.787 -9.902 -5.172 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.782 -10.682 -5.190 1.00 0.00 H new ATOM 608 N GLU B 21 -0.040 -12.674 -3.499 1.00 0.00 N ATOM 609 CA GLU B 21 -0.621 -13.984 -3.093 1.00 0.00 C ATOM 610 C GLU B 21 -1.656 -13.762 -1.990 1.00 0.00 C ATOM 611 O GLU B 21 -2.636 -14.474 -1.890 1.00 0.00 O ATOM 612 CB GLU B 21 0.492 -14.896 -2.570 1.00 0.00 C ATOM 613 CG GLU B 21 1.250 -14.185 -1.446 1.00 0.00 C ATOM 614 CD GLU B 21 2.748 -14.458 -1.586 1.00 0.00 C ATOM 615 OE1 GLU B 21 3.398 -13.732 -2.320 1.00 0.00 O ATOM 616 OE2 GLU B 21 3.223 -15.389 -0.956 1.00 0.00 O ATOM 0 H GLU B 21 0.921 -12.513 -3.196 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.100 -14.451 -3.954 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.068 -15.831 -2.202 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.176 -15.153 -3.379 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.060 -13.112 -1.487 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.895 -14.535 -0.476 1.00 0.00 H new ATOM 623 N ARG B 22 -1.446 -12.777 -1.159 1.00 0.00 N ATOM 624 CA ARG B 22 -2.415 -12.508 -0.061 1.00 0.00 C ATOM 625 C ARG B 22 -3.652 -11.817 -0.634 1.00 0.00 C ATOM 626 O ARG B 22 -4.720 -11.849 -0.056 1.00 0.00 O ATOM 627 CB ARG B 22 -1.761 -11.602 0.984 1.00 0.00 C ATOM 628 CG ARG B 22 -2.006 -12.178 2.380 1.00 0.00 C ATOM 629 CD ARG B 22 -0.673 -12.323 3.113 1.00 0.00 C ATOM 630 NE ARG B 22 -0.396 -11.080 3.887 1.00 0.00 N ATOM 631 CZ ARG B 22 0.835 -10.733 4.146 1.00 0.00 C ATOM 632 NH1 ARG B 22 1.741 -11.649 4.358 1.00 0.00 N ATOM 633 NH2 ARG B 22 1.161 -9.472 4.188 1.00 0.00 N ATOM 0 H ARG B 22 -0.644 -12.147 -1.194 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.708 -13.448 0.406 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.691 -11.523 0.794 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.172 -10.595 0.917 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -2.673 -11.525 2.942 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -2.498 -13.147 2.304 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.705 -13.182 3.783 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.130 -12.506 2.398 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.169 -10.500 4.214 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.487 -12.636 4.321 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.703 -11.377 4.560 1.00 0.00 H new ATOM 0 HH21 ARG B 22 0.454 -8.757 4.018 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.123 -9.200 4.390 1.00 0.00 H new ATOM 647 N GLY B 23 -3.512 -11.194 -1.771 1.00 0.00 N ATOM 648 CA GLY B 23 -4.677 -10.500 -2.391 1.00 0.00 C ATOM 649 C GLY B 23 -4.603 -9.002 -2.071 1.00 0.00 C ATOM 650 O GLY B 23 -4.100 -8.616 -1.038 1.00 0.00 O ATOM 0 H GLY B 23 -2.641 -11.135 -2.299 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.674 -10.654 -3.470 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.609 -10.919 -2.012 1.00 0.00 H new ATOM 654 N PHE B 24 -5.114 -8.147 -2.923 1.00 0.00 N ATOM 655 CA PHE B 24 -5.073 -6.686 -2.602 1.00 0.00 C ATOM 656 C PHE B 24 -6.289 -6.004 -3.236 1.00 0.00 C ATOM 657 O PHE B 24 -6.586 -6.199 -4.396 1.00 0.00 O ATOM 658 CB PHE B 24 -3.790 -6.045 -3.142 1.00 0.00 C ATOM 659 CG PHE B 24 -3.763 -6.117 -4.656 1.00 0.00 C ATOM 660 CD1 PHE B 24 -3.233 -7.244 -5.300 1.00 0.00 C ATOM 661 CD2 PHE B 24 -4.270 -5.052 -5.420 1.00 0.00 C ATOM 662 CE1 PHE B 24 -3.210 -7.310 -6.697 1.00 0.00 C ATOM 663 CE2 PHE B 24 -4.246 -5.120 -6.815 1.00 0.00 C ATOM 664 CZ PHE B 24 -3.718 -6.245 -7.455 1.00 0.00 C ATOM 0 H PHE B 24 -5.551 -8.391 -3.812 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.090 -6.562 -1.519 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.731 -5.005 -2.819 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.919 -6.556 -2.731 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.841 -8.064 -4.716 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.678 -4.181 -4.929 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -2.802 -8.179 -7.191 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.637 -4.301 -7.401 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.701 -6.294 -8.534 1.00 0.00 H new ATOM 674 N PHE B 25 -7.005 -5.215 -2.478 1.00 0.00 N ATOM 675 CA PHE B 25 -8.213 -4.538 -3.034 1.00 0.00 C ATOM 676 C PHE B 25 -7.899 -3.080 -3.389 1.00 0.00 C ATOM 677 O PHE B 25 -7.379 -2.331 -2.587 1.00 0.00 O ATOM 678 CB PHE B 25 -9.333 -4.577 -1.994 1.00 0.00 C ATOM 679 CG PHE B 25 -8.778 -4.203 -0.641 1.00 0.00 C ATOM 680 CD1 PHE B 25 -8.562 -2.856 -0.319 1.00 0.00 C ATOM 681 CD2 PHE B 25 -8.481 -5.203 0.296 1.00 0.00 C ATOM 682 CE1 PHE B 25 -8.051 -2.509 0.938 1.00 0.00 C ATOM 683 CE2 PHE B 25 -7.968 -4.856 1.553 1.00 0.00 C ATOM 684 CZ PHE B 25 -7.753 -3.508 1.875 1.00 0.00 C ATOM 0 H PHE B 25 -6.805 -5.011 -1.499 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.524 -5.058 -3.940 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.129 -3.888 -2.275 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.773 -5.573 -1.955 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.790 -2.085 -1.041 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.648 -6.241 0.049 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.886 -1.471 1.186 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.738 -5.627 2.274 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.358 -3.240 2.844 1.00 0.00 H new ATOM 694 N TYR B 26 -8.227 -2.673 -4.588 1.00 0.00 N ATOM 695 CA TYR B 26 -7.970 -1.264 -5.006 1.00 0.00 C ATOM 696 C TYR B 26 -9.301 -0.601 -5.377 1.00 0.00 C ATOM 697 O TYR B 26 -9.785 -0.737 -6.482 1.00 0.00 O ATOM 698 CB TYR B 26 -7.033 -1.253 -6.221 1.00 0.00 C ATOM 699 CG TYR B 26 -7.098 0.083 -6.917 1.00 0.00 C ATOM 700 CD1 TYR B 26 -6.436 1.195 -6.377 1.00 0.00 C ATOM 701 CD2 TYR B 26 -7.820 0.206 -8.108 1.00 0.00 C ATOM 702 CE1 TYR B 26 -6.500 2.432 -7.034 1.00 0.00 C ATOM 703 CE2 TYR B 26 -7.883 1.440 -8.766 1.00 0.00 C ATOM 704 CZ TYR B 26 -7.223 2.554 -8.229 1.00 0.00 C ATOM 705 OH TYR B 26 -7.288 3.771 -8.877 1.00 0.00 O ATOM 0 H TYR B 26 -8.664 -3.260 -5.299 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.503 -0.716 -4.188 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.010 -1.456 -5.903 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.315 -2.046 -6.914 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.878 1.099 -5.457 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -8.330 -0.652 -8.521 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.993 3.291 -6.620 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -8.440 1.534 -9.687 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.828 3.680 -9.690 1.00 0.00 H new ATOM 715 N THR B 27 -9.895 0.116 -4.464 1.00 0.00 N ATOM 716 CA THR B 27 -11.191 0.785 -4.767 1.00 0.00 C ATOM 717 C THR B 27 -11.007 1.761 -5.933 1.00 0.00 C ATOM 718 O THR B 27 -9.911 1.965 -6.417 1.00 0.00 O ATOM 719 CB THR B 27 -11.667 1.546 -3.529 1.00 0.00 C ATOM 720 OG1 THR B 27 -10.955 2.773 -3.429 1.00 0.00 O ATOM 721 CG2 THR B 27 -11.409 0.701 -2.281 1.00 0.00 C ATOM 0 H THR B 27 -9.539 0.268 -3.520 1.00 0.00 H new ATOM 0 HA THR B 27 -11.933 0.035 -5.042 1.00 0.00 H new ATOM 0 HB THR B 27 -12.734 1.750 -3.613 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.259 3.264 -2.637 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.748 1.243 -1.398 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.953 -0.240 -2.360 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.342 0.497 -2.194 1.00 0.00 H new