USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 301 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.339 K(o=-0.34,f=-2!) USER MOD Single : A 8 THR OG1 : rot -45:sc= 0.154 USER MOD Single : A 9 SER OG : rot -61:sc= 0.701 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.319 K(o=-0.32,f=-2.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= -0.144 K(o=-0.14,f=-1.1!) USER MOD Single : B 5 HIS : no HD1:sc= -15.6! C(o=-16!,f=-19!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.132 USER MOD Single : B 16 TYR OH : rot 150:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.645 4.007 0.613 1.00 0.00 N ATOM 11 CA ILE A 2 -4.356 3.502 0.067 1.00 0.00 C ATOM 12 C ILE A 2 -4.074 4.166 -1.284 1.00 0.00 C ATOM 13 O ILE A 2 -3.017 4.724 -1.504 1.00 0.00 O ATOM 14 CB ILE A 2 -4.450 1.989 -0.113 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.269 1.504 -0.951 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.758 1.635 -0.823 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.262 -0.021 -0.962 1.00 0.00 C ATOM 0 HA ILE A 2 -3.546 3.740 0.757 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.428 1.506 0.864 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.346 1.888 -1.968 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.334 1.882 -0.538 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.822 0.554 -0.950 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.601 1.981 -0.225 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.784 2.117 -1.800 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.422 -0.377 -1.558 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.166 -0.392 0.058 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.194 -0.386 -1.394 1.00 0.00 H new ATOM 29 N VAL A 3 -5.010 4.107 -2.190 1.00 0.00 N ATOM 30 CA VAL A 3 -4.798 4.727 -3.528 1.00 0.00 C ATOM 31 C VAL A 3 -4.363 6.183 -3.363 1.00 0.00 C ATOM 32 O VAL A 3 -3.199 6.495 -3.470 1.00 0.00 O ATOM 33 CB VAL A 3 -6.098 4.661 -4.325 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.837 5.083 -5.772 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.615 3.228 -4.297 1.00 0.00 C ATOM 0 H VAL A 3 -5.915 3.655 -2.061 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.017 4.184 -4.061 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.836 5.333 -3.887 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.767 5.035 -6.338 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.454 6.103 -5.790 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.104 4.412 -6.220 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.544 3.165 -4.863 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.873 2.565 -4.743 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.798 2.927 -3.265 1.00 0.00 H new ATOM 45 N GLU A 4 -5.279 7.076 -3.103 1.00 0.00 N ATOM 46 CA GLU A 4 -4.890 8.505 -2.935 1.00 0.00 C ATOM 47 C GLU A 4 -3.650 8.580 -2.049 1.00 0.00 C ATOM 48 O GLU A 4 -2.654 9.178 -2.406 1.00 0.00 O ATOM 49 CB GLU A 4 -6.036 9.279 -2.281 1.00 0.00 C ATOM 50 CG GLU A 4 -7.013 9.752 -3.358 1.00 0.00 C ATOM 51 CD GLU A 4 -8.324 10.191 -2.702 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.507 9.891 -1.534 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.120 10.818 -3.379 1.00 0.00 O ATOM 0 H GLU A 4 -6.275 6.879 -3.000 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.675 8.944 -3.909 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.552 8.645 -1.560 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.644 10.134 -1.730 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.580 10.580 -3.919 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.202 8.949 -4.071 1.00 0.00 H new ATOM 60 N GLN A 5 -3.695 7.969 -0.899 1.00 0.00 N ATOM 61 CA GLN A 5 -2.509 7.999 -0.004 1.00 0.00 C ATOM 62 C GLN A 5 -1.267 7.656 -0.824 1.00 0.00 C ATOM 63 O GLN A 5 -0.171 8.078 -0.515 1.00 0.00 O ATOM 64 CB GLN A 5 -2.686 6.974 1.117 1.00 0.00 C ATOM 65 CG GLN A 5 -3.975 7.275 1.882 1.00 0.00 C ATOM 66 CD GLN A 5 -3.631 7.758 3.293 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.621 7.376 3.849 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.435 8.589 3.899 1.00 0.00 N ATOM 0 H GLN A 5 -4.499 7.452 -0.542 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.400 8.990 0.436 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.724 5.967 0.701 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.832 7.008 1.794 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.553 8.035 1.357 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.597 6.381 1.934 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.283 8.910 3.432 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.215 8.917 4.839 1.00 0.00 H new ATOM 77 N CYS A 6 -1.431 6.894 -1.873 1.00 0.00 N ATOM 78 CA CYS A 6 -0.256 6.530 -2.714 1.00 0.00 C ATOM 79 C CYS A 6 -0.280 7.339 -4.015 1.00 0.00 C ATOM 80 O CYS A 6 0.740 7.565 -4.632 1.00 0.00 O ATOM 81 CB CYS A 6 -0.302 5.035 -3.038 1.00 0.00 C ATOM 82 SG CYS A 6 -0.117 4.077 -1.513 1.00 0.00 S ATOM 0 H CYS A 6 -2.324 6.510 -2.182 1.00 0.00 H new ATOM 0 HA CYS A 6 0.661 6.755 -2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.246 4.787 -3.523 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.493 4.780 -3.738 1.00 0.00 H new ATOM 87 N CYS A 7 -1.434 7.780 -4.438 1.00 0.00 N ATOM 88 CA CYS A 7 -1.513 8.572 -5.697 1.00 0.00 C ATOM 89 C CYS A 7 -1.542 10.062 -5.353 1.00 0.00 C ATOM 90 O CYS A 7 -1.793 10.901 -6.196 1.00 0.00 O ATOM 91 CB CYS A 7 -2.789 8.195 -6.455 1.00 0.00 C ATOM 92 SG CYS A 7 -2.652 8.725 -8.182 1.00 0.00 S ATOM 0 H CYS A 7 -2.325 7.626 -3.966 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.645 8.359 -6.321 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.947 7.118 -6.407 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.654 8.666 -5.987 1.00 0.00 H new ATOM 97 N THR A 8 -1.287 10.399 -4.118 1.00 0.00 N ATOM 98 CA THR A 8 -1.299 11.833 -3.715 1.00 0.00 C ATOM 99 C THR A 8 -0.041 12.146 -2.898 1.00 0.00 C ATOM 100 O THR A 8 0.119 13.232 -2.378 1.00 0.00 O ATOM 101 CB THR A 8 -2.550 12.112 -2.878 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.773 13.514 -2.815 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.360 11.561 -1.464 1.00 0.00 C ATOM 0 H THR A 8 -1.070 9.741 -3.369 1.00 0.00 H new ATOM 0 HA THR A 8 -1.312 12.465 -4.603 1.00 0.00 H new ATOM 0 HB THR A 8 -3.409 11.626 -3.340 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.926 13.972 -2.631 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.253 11.762 -0.872 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.191 10.485 -1.512 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.500 12.043 -0.998 1.00 0.00 H new ATOM 111 N SER A 9 0.853 11.202 -2.785 1.00 0.00 N ATOM 112 CA SER A 9 2.101 11.440 -2.006 1.00 0.00 C ATOM 113 C SER A 9 3.094 10.312 -2.292 1.00 0.00 C ATOM 114 O SER A 9 3.009 9.639 -3.300 1.00 0.00 O ATOM 115 CB SER A 9 1.775 11.469 -0.512 1.00 0.00 C ATOM 116 OG SER A 9 1.560 10.140 -0.054 1.00 0.00 O ATOM 0 H SER A 9 0.772 10.274 -3.200 1.00 0.00 H new ATOM 0 HA SER A 9 2.538 12.395 -2.297 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.593 11.929 0.042 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.888 12.076 -0.333 1.00 0.00 H new ATOM 0 HG SER A 9 0.796 9.750 -0.528 1.00 0.00 H new ATOM 122 N ILE A 10 4.036 10.100 -1.416 1.00 0.00 N ATOM 123 CA ILE A 10 5.029 9.016 -1.641 1.00 0.00 C ATOM 124 C ILE A 10 4.600 7.765 -0.870 1.00 0.00 C ATOM 125 O ILE A 10 4.395 7.803 0.327 1.00 0.00 O ATOM 126 CB ILE A 10 6.399 9.480 -1.149 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.825 10.723 -1.934 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.421 8.366 -1.363 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.842 10.402 -3.431 1.00 0.00 C ATOM 0 H ILE A 10 4.160 10.631 -0.554 1.00 0.00 H new ATOM 0 HA ILE A 10 5.085 8.782 -2.704 1.00 0.00 H new ATOM 0 HB ILE A 10 6.343 9.721 -0.087 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.137 11.545 -1.735 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.813 11.049 -1.610 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.399 8.697 -1.012 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.116 7.480 -0.806 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.479 8.125 -2.424 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.145 11.287 -3.990 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.547 9.593 -3.622 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.845 10.096 -3.749 1.00 0.00 H new ATOM 141 N CYS A 11 4.460 6.657 -1.545 1.00 0.00 N ATOM 142 CA CYS A 11 4.041 5.408 -0.849 1.00 0.00 C ATOM 143 C CYS A 11 5.186 4.393 -0.881 1.00 0.00 C ATOM 144 O CYS A 11 5.738 4.096 -1.922 1.00 0.00 O ATOM 145 CB CYS A 11 2.818 4.818 -1.554 1.00 0.00 C ATOM 146 SG CYS A 11 1.358 5.019 -0.504 1.00 0.00 S ATOM 0 H CYS A 11 4.618 6.563 -2.548 1.00 0.00 H new ATOM 0 HA CYS A 11 3.790 5.638 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.662 5.316 -2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.983 3.762 -1.767 1.00 0.00 H new ATOM 151 N SER A 12 5.545 3.858 0.254 1.00 0.00 N ATOM 152 CA SER A 12 6.649 2.862 0.295 1.00 0.00 C ATOM 153 C SER A 12 6.070 1.474 0.565 1.00 0.00 C ATOM 154 O SER A 12 5.210 1.305 1.407 1.00 0.00 O ATOM 155 CB SER A 12 7.630 3.232 1.407 1.00 0.00 C ATOM 156 OG SER A 12 8.242 4.478 1.100 1.00 0.00 O ATOM 0 H SER A 12 5.119 4.070 1.156 1.00 0.00 H new ATOM 0 HA SER A 12 7.172 2.858 -0.661 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.108 3.296 2.362 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.389 2.457 1.510 1.00 0.00 H new ATOM 0 HG SER A 12 8.870 4.718 1.813 1.00 0.00 H new ATOM 162 N LEU A 13 6.531 0.477 -0.143 1.00 0.00 N ATOM 163 CA LEU A 13 6.007 -0.899 0.073 1.00 0.00 C ATOM 164 C LEU A 13 5.869 -1.157 1.574 1.00 0.00 C ATOM 165 O LEU A 13 4.981 -1.861 2.013 1.00 0.00 O ATOM 166 CB LEU A 13 6.973 -1.918 -0.534 1.00 0.00 C ATOM 167 CG LEU A 13 7.397 -1.452 -1.927 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.786 -0.816 -1.851 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.437 -2.652 -2.875 1.00 0.00 C ATOM 0 H LEU A 13 7.249 0.559 -0.863 1.00 0.00 H new ATOM 0 HA LEU A 13 5.033 -0.997 -0.406 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.848 -2.031 0.105 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.495 -2.896 -0.596 1.00 0.00 H new ATOM 0 HG LEU A 13 6.681 -0.718 -2.299 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.089 -0.484 -2.844 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.758 0.039 -1.175 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.502 -1.549 -1.480 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.739 -2.321 -3.869 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.153 -3.385 -2.504 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.448 -3.106 -2.929 1.00 0.00 H new ATOM 181 N TYR A 14 6.739 -0.590 2.364 1.00 0.00 N ATOM 182 CA TYR A 14 6.654 -0.798 3.833 1.00 0.00 C ATOM 183 C TYR A 14 5.206 -0.602 4.284 1.00 0.00 C ATOM 184 O TYR A 14 4.607 -1.475 4.881 1.00 0.00 O ATOM 185 CB TYR A 14 7.556 0.212 4.547 1.00 0.00 C ATOM 186 CG TYR A 14 8.931 -0.424 4.792 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.766 -0.770 3.705 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.381 -0.676 6.105 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.020 -1.350 3.936 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.635 -1.258 6.324 1.00 0.00 C ATOM 191 CZ TYR A 14 11.453 -1.594 5.241 1.00 0.00 C ATOM 192 OH TYR A 14 12.690 -2.166 5.461 1.00 0.00 O ATOM 0 H TYR A 14 7.505 0.008 2.053 1.00 0.00 H new ATOM 0 HA TYR A 14 6.981 -1.808 4.080 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.661 1.114 3.944 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.107 0.513 5.494 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.436 -0.587 2.693 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.754 -0.418 6.946 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.654 -1.610 3.101 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.972 -1.448 7.332 1.00 0.00 H new ATOM 0 HH TYR A 14 12.837 -2.266 6.425 1.00 0.00 H new ATOM 202 N GLN A 15 4.638 0.537 3.996 1.00 0.00 N ATOM 203 CA GLN A 15 3.227 0.790 4.400 1.00 0.00 C ATOM 204 C GLN A 15 2.295 -0.071 3.546 1.00 0.00 C ATOM 205 O GLN A 15 1.196 -0.399 3.949 1.00 0.00 O ATOM 206 CB GLN A 15 2.892 2.268 4.186 1.00 0.00 C ATOM 207 CG GLN A 15 3.968 3.137 4.842 1.00 0.00 C ATOM 208 CD GLN A 15 3.487 4.588 4.900 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.112 5.075 5.948 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.482 5.305 3.809 1.00 0.00 N ATOM 0 H GLN A 15 5.091 1.303 3.498 1.00 0.00 H new ATOM 0 HA GLN A 15 3.098 0.537 5.452 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.833 2.487 3.120 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.915 2.496 4.613 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.182 2.773 5.847 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.897 3.073 4.276 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.797 4.897 2.929 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.163 6.274 3.837 1.00 0.00 H new ATOM 219 N LEU A 16 2.721 -0.438 2.368 1.00 0.00 N ATOM 220 CA LEU A 16 1.853 -1.278 1.496 1.00 0.00 C ATOM 221 C LEU A 16 1.845 -2.708 2.012 1.00 0.00 C ATOM 222 O LEU A 16 0.867 -3.417 1.889 1.00 0.00 O ATOM 223 CB LEU A 16 2.385 -1.262 0.064 1.00 0.00 C ATOM 224 CG LEU A 16 2.618 0.176 -0.393 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.675 0.229 -1.920 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.487 1.075 0.110 1.00 0.00 C ATOM 0 H LEU A 16 3.629 -0.193 1.973 1.00 0.00 H new ATOM 0 HA LEU A 16 0.840 -0.877 1.510 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.317 -1.825 0.008 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.675 -1.753 -0.602 1.00 0.00 H new ATOM 0 HG LEU A 16 3.564 0.530 0.017 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.841 1.257 -2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.491 -0.400 -2.276 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.733 -0.132 -2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.662 2.099 -0.221 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.536 0.722 -0.290 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.456 1.046 1.199 1.00 0.00 H new ATOM 238 N GLU A 17 2.922 -3.141 2.594 1.00 0.00 N ATOM 239 CA GLU A 17 2.955 -4.527 3.124 1.00 0.00 C ATOM 240 C GLU A 17 1.724 -4.722 3.999 1.00 0.00 C ATOM 241 O GLU A 17 1.228 -5.818 4.167 1.00 0.00 O ATOM 242 CB GLU A 17 4.224 -4.741 3.950 1.00 0.00 C ATOM 243 CG GLU A 17 5.148 -5.716 3.215 1.00 0.00 C ATOM 244 CD GLU A 17 5.441 -6.919 4.112 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.245 -6.776 5.018 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.855 -7.964 3.878 1.00 0.00 O ATOM 0 H GLU A 17 3.776 -2.600 2.726 1.00 0.00 H new ATOM 0 HA GLU A 17 2.956 -5.247 2.305 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.733 -3.790 4.109 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.969 -5.135 4.934 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.681 -6.046 2.287 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.078 -5.217 2.943 1.00 0.00 H new ATOM 253 N ASN A 18 1.218 -3.650 4.539 1.00 0.00 N ATOM 254 CA ASN A 18 0.006 -3.744 5.389 1.00 0.00 C ATOM 255 C ASN A 18 -1.175 -4.137 4.507 1.00 0.00 C ATOM 256 O ASN A 18 -2.155 -4.689 4.969 1.00 0.00 O ATOM 257 CB ASN A 18 -0.265 -2.388 6.046 1.00 0.00 C ATOM 258 CG ASN A 18 0.311 -2.383 7.463 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.472 -3.424 8.070 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.631 -1.248 8.019 1.00 0.00 N ATOM 0 H ASN A 18 1.596 -2.709 4.426 1.00 0.00 H new ATOM 0 HA ASN A 18 0.151 -4.491 6.169 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.186 -1.590 5.456 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.337 -2.195 6.077 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.016 -1.233 8.963 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.496 -0.375 7.510 1.00 0.00 H new ATOM 267 N TYR A 19 -1.084 -3.868 3.233 1.00 0.00 N ATOM 268 CA TYR A 19 -2.189 -4.236 2.317 1.00 0.00 C ATOM 269 C TYR A 19 -1.963 -5.664 1.818 1.00 0.00 C ATOM 270 O TYR A 19 -2.898 -6.402 1.575 1.00 0.00 O ATOM 271 CB TYR A 19 -2.201 -3.285 1.123 1.00 0.00 C ATOM 272 CG TYR A 19 -2.306 -1.836 1.613 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.264 -1.472 2.588 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.448 -0.844 1.096 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.352 -0.145 3.025 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.547 0.479 1.540 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.497 0.828 2.502 1.00 0.00 C ATOM 278 OH TYR A 19 -2.591 2.134 2.938 1.00 0.00 O ATOM 0 H TYR A 19 -0.288 -3.408 2.791 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.141 -4.169 2.844 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.293 -3.414 0.534 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.041 -3.519 0.469 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.929 -2.219 2.996 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.710 -1.107 0.353 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.085 0.128 3.770 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.887 1.233 1.137 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.924 2.682 2.475 1.00 0.00 H new ATOM 288 N CYS A 20 -0.726 -6.064 1.668 1.00 0.00 N ATOM 289 CA CYS A 20 -0.453 -7.447 1.190 1.00 0.00 C ATOM 290 C CYS A 20 -1.315 -8.425 1.988 1.00 0.00 C ATOM 291 O CYS A 20 -1.037 -8.725 3.132 1.00 0.00 O ATOM 292 CB CYS A 20 1.021 -7.802 1.383 1.00 0.00 C ATOM 293 SG CYS A 20 1.223 -9.527 0.935 1.00 0.00 S ATOM 0 H CYS A 20 0.100 -5.495 1.855 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.691 -7.509 0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.653 -7.168 0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.323 -7.637 2.417 1.00 0.00 H new ATOM 366 N GLN B 4 7.475 7.384 -5.359 1.00 0.00 N ATOM 367 CA GLN B 4 6.623 8.422 -6.005 1.00 0.00 C ATOM 368 C GLN B 4 5.157 8.187 -5.631 1.00 0.00 C ATOM 369 O GLN B 4 4.850 7.655 -4.584 1.00 0.00 O ATOM 370 CB GLN B 4 6.781 8.339 -7.524 1.00 0.00 C ATOM 371 CG GLN B 4 8.266 8.405 -7.889 1.00 0.00 C ATOM 372 CD GLN B 4 8.414 8.854 -9.343 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.709 9.736 -9.793 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.308 8.282 -10.102 1.00 0.00 N ATOM 0 HA GLN B 4 6.931 9.409 -5.661 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.346 7.411 -7.895 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.242 9.157 -8.001 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.783 9.100 -7.228 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.729 7.428 -7.750 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.900 7.542 -9.724 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.415 8.575 -11.073 1.00 0.00 H new ATOM 383 N HIS B 5 4.251 8.579 -6.485 1.00 0.00 N ATOM 384 CA HIS B 5 2.805 8.379 -6.182 1.00 0.00 C ATOM 385 C HIS B 5 2.283 7.179 -6.972 1.00 0.00 C ATOM 386 O HIS B 5 2.307 7.166 -8.186 1.00 0.00 O ATOM 387 CB HIS B 5 2.022 9.630 -6.587 1.00 0.00 C ATOM 388 CG HIS B 5 2.444 10.787 -5.726 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.748 10.933 -5.304 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.730 11.838 -5.221 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.789 12.051 -4.566 1.00 0.00 C ATOM 392 NE2 HIS B 5 2.578 12.639 -4.487 1.00 0.00 N ATOM 0 H HIS B 5 4.449 9.029 -7.379 1.00 0.00 H new ATOM 0 HA HIS B 5 2.678 8.198 -5.115 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.202 9.860 -7.637 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.952 9.453 -6.478 1.00 0.00 H new ATOM 0 HD2 HIS B 5 0.675 12.012 -5.372 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.681 12.434 -4.093 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.340 13.496 -3.989 1.00 0.00 H new ATOM 400 N LEU B 6 1.807 6.168 -6.297 1.00 0.00 N ATOM 401 CA LEU B 6 1.287 4.978 -7.019 1.00 0.00 C ATOM 402 C LEU B 6 -0.123 5.258 -7.526 1.00 0.00 C ATOM 403 O LEU B 6 -0.929 5.874 -6.856 1.00 0.00 O ATOM 404 CB LEU B 6 1.257 3.778 -6.078 1.00 0.00 C ATOM 405 CG LEU B 6 2.569 3.682 -5.292 1.00 0.00 C ATOM 406 CD1 LEU B 6 2.807 2.223 -4.933 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.747 4.185 -6.138 1.00 0.00 C ATOM 0 H LEU B 6 1.757 6.117 -5.280 1.00 0.00 H new ATOM 0 HA LEU B 6 1.940 4.761 -7.864 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.418 3.870 -5.388 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.101 2.863 -6.650 1.00 0.00 H new ATOM 0 HG LEU B 6 2.496 4.298 -4.396 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.737 2.133 -4.372 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.980 1.859 -4.324 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.875 1.630 -5.845 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.668 4.108 -5.561 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.832 3.579 -7.040 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.578 5.226 -6.415 1.00 0.00 H new ATOM 419 N CYS B 7 -0.421 4.809 -8.712 1.00 0.00 N ATOM 420 CA CYS B 7 -1.776 5.042 -9.288 1.00 0.00 C ATOM 421 C CYS B 7 -2.081 3.958 -10.326 1.00 0.00 C ATOM 422 O CYS B 7 -1.205 3.231 -10.756 1.00 0.00 O ATOM 423 CB CYS B 7 -1.829 6.416 -9.971 1.00 0.00 C ATOM 424 SG CYS B 7 -1.082 7.678 -8.906 1.00 0.00 S ATOM 0 H CYS B 7 0.219 4.288 -9.311 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.512 5.008 -8.485 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.302 6.376 -10.924 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.863 6.681 -10.190 1.00 0.00 H new ATOM 429 N GLY B 8 -3.317 3.851 -10.737 1.00 0.00 N ATOM 430 CA GLY B 8 -3.687 2.823 -11.754 1.00 0.00 C ATOM 431 C GLY B 8 -2.970 1.507 -11.448 1.00 0.00 C ATOM 432 O GLY B 8 -2.929 1.057 -10.319 1.00 0.00 O ATOM 0 H GLY B 8 -4.089 4.433 -10.411 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.766 2.668 -11.752 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.417 3.171 -12.751 1.00 0.00 H new ATOM 436 N SER B 9 -2.405 0.884 -12.447 1.00 0.00 N ATOM 437 CA SER B 9 -1.692 -0.402 -12.214 1.00 0.00 C ATOM 438 C SER B 9 -0.516 -0.162 -11.272 1.00 0.00 C ATOM 439 O SER B 9 -0.294 -0.906 -10.337 1.00 0.00 O ATOM 440 CB SER B 9 -1.175 -0.952 -13.540 1.00 0.00 C ATOM 441 OG SER B 9 -1.638 -0.129 -14.603 1.00 0.00 O ATOM 0 H SER B 9 -2.407 1.211 -13.413 1.00 0.00 H new ATOM 0 HA SER B 9 -2.379 -1.122 -11.769 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.085 -0.980 -13.535 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.520 -1.976 -13.681 1.00 0.00 H new ATOM 0 HG SER B 9 -1.306 -0.479 -15.456 1.00 0.00 H new ATOM 447 N ASP B 10 0.239 0.878 -11.503 1.00 0.00 N ATOM 448 CA ASP B 10 1.392 1.161 -10.608 1.00 0.00 C ATOM 449 C ASP B 10 0.920 1.036 -9.162 1.00 0.00 C ATOM 450 O ASP B 10 1.685 0.733 -8.267 1.00 0.00 O ATOM 451 CB ASP B 10 1.906 2.580 -10.863 1.00 0.00 C ATOM 452 CG ASP B 10 2.439 2.680 -12.294 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.710 2.320 -13.204 1.00 0.00 O ATOM 454 OD2 ASP B 10 3.568 3.113 -12.456 1.00 0.00 O ATOM 0 H ASP B 10 0.107 1.539 -12.269 1.00 0.00 H new ATOM 0 HA ASP B 10 2.200 0.455 -10.801 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.103 3.302 -10.711 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.695 2.826 -10.152 1.00 0.00 H new ATOM 459 N LEU B 11 -0.346 1.254 -8.934 1.00 0.00 N ATOM 460 CA LEU B 11 -0.891 1.139 -7.556 1.00 0.00 C ATOM 461 C LEU B 11 -0.968 -0.337 -7.174 1.00 0.00 C ATOM 462 O LEU B 11 -0.613 -0.718 -6.077 1.00 0.00 O ATOM 463 CB LEU B 11 -2.289 1.764 -7.512 1.00 0.00 C ATOM 464 CG LEU B 11 -2.847 1.731 -6.084 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.739 2.032 -5.070 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.941 2.790 -5.951 1.00 0.00 C ATOM 0 H LEU B 11 -1.028 1.508 -9.648 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.243 1.662 -6.852 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.245 2.793 -7.868 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.957 1.223 -8.182 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.252 0.739 -5.885 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.152 2.005 -4.061 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.951 1.285 -5.160 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.325 3.021 -5.266 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.343 2.773 -4.938 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.522 3.774 -6.158 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.740 2.579 -6.662 1.00 0.00 H new ATOM 478 N VAL B 12 -1.410 -1.179 -8.070 1.00 0.00 N ATOM 479 CA VAL B 12 -1.482 -2.628 -7.735 1.00 0.00 C ATOM 480 C VAL B 12 -0.091 -3.235 -7.924 1.00 0.00 C ATOM 481 O VAL B 12 0.329 -4.086 -7.169 1.00 0.00 O ATOM 482 CB VAL B 12 -2.524 -3.338 -8.628 1.00 0.00 C ATOM 483 CG1 VAL B 12 -3.512 -2.316 -9.182 1.00 0.00 C ATOM 484 CG2 VAL B 12 -1.849 -4.052 -9.804 1.00 0.00 C ATOM 0 H VAL B 12 -1.721 -0.929 -9.009 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.799 -2.758 -6.700 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.043 -4.075 -8.015 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.244 -2.822 -9.811 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.023 -1.820 -8.357 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.975 -1.575 -9.774 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.607 -4.543 -10.415 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.309 -3.324 -10.410 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.150 -4.798 -9.424 1.00 0.00 H new ATOM 494 N GLU B 13 0.640 -2.788 -8.912 1.00 0.00 N ATOM 495 CA GLU B 13 2.006 -3.337 -9.109 1.00 0.00 C ATOM 496 C GLU B 13 2.723 -3.241 -7.772 1.00 0.00 C ATOM 497 O GLU B 13 3.543 -4.065 -7.421 1.00 0.00 O ATOM 498 CB GLU B 13 2.755 -2.520 -10.164 1.00 0.00 C ATOM 499 CG GLU B 13 3.758 -3.421 -10.889 1.00 0.00 C ATOM 500 CD GLU B 13 4.520 -2.602 -11.932 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.930 -1.688 -12.485 1.00 0.00 O ATOM 502 OE2 GLU B 13 5.680 -2.903 -12.160 1.00 0.00 O ATOM 0 H GLU B 13 0.351 -2.075 -9.582 1.00 0.00 H new ATOM 0 HA GLU B 13 1.962 -4.370 -9.454 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.050 -2.094 -10.878 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.274 -1.686 -9.692 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.455 -3.856 -10.173 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.237 -4.249 -11.371 1.00 0.00 H new ATOM 509 N ALA B 14 2.374 -2.247 -7.008 1.00 0.00 N ATOM 510 CA ALA B 14 2.979 -2.084 -5.665 1.00 0.00 C ATOM 511 C ALA B 14 2.355 -3.140 -4.757 1.00 0.00 C ATOM 512 O ALA B 14 3.037 -3.936 -4.144 1.00 0.00 O ATOM 513 CB ALA B 14 2.660 -0.686 -5.132 1.00 0.00 C ATOM 0 H ALA B 14 1.689 -1.535 -7.261 1.00 0.00 H new ATOM 0 HA ALA B 14 4.062 -2.202 -5.704 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.104 -0.563 -4.144 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.069 0.064 -5.809 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.579 -0.561 -5.062 1.00 0.00 H new ATOM 519 N LEU B 15 1.051 -3.169 -4.699 1.00 0.00 N ATOM 520 CA LEU B 15 0.364 -4.191 -3.868 1.00 0.00 C ATOM 521 C LEU B 15 0.834 -5.566 -4.341 1.00 0.00 C ATOM 522 O LEU B 15 0.820 -6.537 -3.610 1.00 0.00 O ATOM 523 CB LEU B 15 -1.154 -4.101 -4.090 1.00 0.00 C ATOM 524 CG LEU B 15 -1.790 -3.067 -3.160 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.510 -3.432 -1.716 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.211 -1.689 -3.434 1.00 0.00 C ATOM 0 H LEU B 15 0.433 -2.526 -5.194 1.00 0.00 H new ATOM 0 HA LEU B 15 0.591 -4.032 -2.814 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.357 -3.834 -5.127 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.608 -5.077 -3.917 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.865 -3.056 -3.340 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.966 -2.692 -1.059 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.929 -4.415 -1.501 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.433 -3.452 -1.548 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.672 -0.961 -2.766 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.134 -1.706 -3.265 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.411 -1.409 -4.468 1.00 0.00 H new ATOM 538 N TYR B 16 1.244 -5.642 -5.577 1.00 0.00 N ATOM 539 CA TYR B 16 1.722 -6.929 -6.146 1.00 0.00 C ATOM 540 C TYR B 16 3.123 -7.211 -5.605 1.00 0.00 C ATOM 541 O TYR B 16 3.412 -8.284 -5.113 1.00 0.00 O ATOM 542 CB TYR B 16 1.780 -6.803 -7.673 1.00 0.00 C ATOM 543 CG TYR B 16 0.597 -7.551 -8.300 1.00 0.00 C ATOM 544 CD1 TYR B 16 -0.670 -6.936 -8.403 1.00 0.00 C ATOM 545 CD2 TYR B 16 0.760 -8.865 -8.781 1.00 0.00 C ATOM 546 CE1 TYR B 16 -1.744 -7.628 -8.979 1.00 0.00 C ATOM 547 CE2 TYR B 16 -0.319 -9.548 -9.355 1.00 0.00 C ATOM 548 CZ TYR B 16 -1.568 -8.929 -9.454 1.00 0.00 C ATOM 549 OH TYR B 16 -2.630 -9.607 -10.020 1.00 0.00 O ATOM 0 H TYR B 16 1.268 -4.854 -6.224 1.00 0.00 H new ATOM 0 HA TYR B 16 1.049 -7.741 -5.871 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.752 -5.752 -7.962 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.719 -7.211 -8.046 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.812 -5.930 -8.037 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.723 -9.348 -8.707 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.711 -7.153 -9.056 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -0.186 -10.555 -9.722 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.295 -10.236 -10.693 1.00 0.00 H new ATOM 559 N LEU B 17 3.989 -6.241 -5.693 1.00 0.00 N ATOM 560 CA LEU B 17 5.374 -6.412 -5.191 1.00 0.00 C ATOM 561 C LEU B 17 5.350 -6.607 -3.679 1.00 0.00 C ATOM 562 O LEU B 17 5.889 -7.558 -3.149 1.00 0.00 O ATOM 563 CB LEU B 17 6.162 -5.143 -5.503 1.00 0.00 C ATOM 564 CG LEU B 17 7.644 -5.469 -5.643 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.072 -6.464 -4.559 1.00 0.00 C ATOM 566 CD2 LEU B 17 7.891 -6.074 -7.024 1.00 0.00 C ATOM 0 H LEU B 17 3.790 -5.326 -6.097 1.00 0.00 H new ATOM 0 HA LEU B 17 5.833 -7.279 -5.666 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.792 -4.693 -6.424 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.016 -4.410 -4.709 1.00 0.00 H new ATOM 0 HG LEU B 17 8.228 -4.556 -5.528 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.133 -6.689 -4.670 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.894 -6.029 -3.575 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.494 -7.383 -4.660 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.949 -6.311 -7.134 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.302 -6.985 -7.133 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.598 -5.359 -7.792 1.00 0.00 H new ATOM 578 N VAL B 18 4.729 -5.699 -2.985 1.00 0.00 N ATOM 579 CA VAL B 18 4.663 -5.809 -1.499 1.00 0.00 C ATOM 580 C VAL B 18 4.312 -7.240 -1.127 1.00 0.00 C ATOM 581 O VAL B 18 4.902 -7.840 -0.249 1.00 0.00 O ATOM 582 CB VAL B 18 3.580 -4.876 -0.967 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.801 -3.465 -1.511 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.220 -5.399 -1.418 1.00 0.00 C ATOM 0 H VAL B 18 4.262 -4.883 -3.381 1.00 0.00 H new ATOM 0 HA VAL B 18 5.625 -5.534 -1.067 1.00 0.00 H new ATOM 0 HB VAL B 18 3.620 -4.842 0.122 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.025 -2.802 -1.128 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.778 -3.101 -1.193 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.758 -3.484 -2.600 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.435 -4.741 -1.045 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.183 -5.426 -2.507 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.068 -6.404 -1.025 1.00 0.00 H new ATOM 594 N CYS B 19 3.360 -7.790 -1.811 1.00 0.00 N ATOM 595 CA CYS B 19 2.950 -9.187 -1.547 1.00 0.00 C ATOM 596 C CYS B 19 3.937 -10.140 -2.224 1.00 0.00 C ATOM 597 O CYS B 19 4.092 -11.277 -1.827 1.00 0.00 O ATOM 598 CB CYS B 19 1.542 -9.416 -2.118 1.00 0.00 C ATOM 599 SG CYS B 19 0.269 -9.576 -0.835 1.00 0.00 S ATOM 0 H CYS B 19 2.840 -7.324 -2.554 1.00 0.00 H new ATOM 0 HA CYS B 19 2.944 -9.373 -0.473 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.284 -8.586 -2.775 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.547 -10.318 -2.730 1.00 0.00 H new ATOM 604 N GLY B 20 4.604 -9.679 -3.242 1.00 0.00 N ATOM 605 CA GLY B 20 5.583 -10.550 -3.951 1.00 0.00 C ATOM 606 C GLY B 20 4.844 -11.701 -4.637 1.00 0.00 C ATOM 607 O GLY B 20 5.220 -12.849 -4.519 1.00 0.00 O ATOM 0 H GLY B 20 4.514 -8.734 -3.616 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.135 -9.968 -4.689 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.313 -10.944 -3.244 1.00 0.00 H new ATOM 626 N ARG B 22 0.623 -12.526 -6.287 1.00 0.00 N ATOM 627 CA ARG B 22 -0.682 -12.028 -6.809 1.00 0.00 C ATOM 628 C ARG B 22 -1.545 -11.525 -5.658 1.00 0.00 C ATOM 629 O ARG B 22 -1.901 -10.366 -5.590 1.00 0.00 O ATOM 630 CB ARG B 22 -1.413 -13.171 -7.515 1.00 0.00 C ATOM 631 CG ARG B 22 -0.925 -13.280 -8.957 1.00 0.00 C ATOM 632 CD ARG B 22 -2.128 -13.405 -9.893 1.00 0.00 C ATOM 633 NE ARG B 22 -1.686 -13.963 -11.201 1.00 0.00 N ATOM 634 CZ ARG B 22 -2.573 -14.313 -12.092 1.00 0.00 C ATOM 635 NH1 ARG B 22 -3.656 -14.941 -11.724 1.00 0.00 N ATOM 636 NH2 ARG B 22 -2.378 -14.036 -13.352 1.00 0.00 N ATOM 0 HA ARG B 22 -0.498 -11.212 -7.508 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.236 -14.109 -6.989 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.488 -12.994 -7.497 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.335 -12.402 -9.220 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.273 -14.147 -9.067 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.883 -14.052 -9.447 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.590 -12.429 -10.040 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.692 -14.071 -11.400 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -3.810 -15.159 -10.739 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -4.349 -15.214 -12.421 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -1.532 -13.546 -13.641 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -3.072 -14.310 -14.048 1.00 0.00 H new ATOM 650 N GLY B 23 -1.887 -12.405 -4.767 1.00 0.00 N ATOM 651 CA GLY B 23 -2.744 -12.026 -3.604 1.00 0.00 C ATOM 652 C GLY B 23 -2.384 -10.623 -3.111 1.00 0.00 C ATOM 653 O GLY B 23 -1.229 -10.267 -3.005 1.00 0.00 O ATOM 0 H GLY B 23 -1.608 -13.386 -4.791 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.795 -12.059 -3.892 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.613 -12.747 -2.797 1.00 0.00 H new ATOM 657 N PHE B 24 -3.375 -9.827 -2.808 1.00 0.00 N ATOM 658 CA PHE B 24 -3.118 -8.447 -2.317 1.00 0.00 C ATOM 659 C PHE B 24 -4.452 -7.726 -2.121 1.00 0.00 C ATOM 660 O PHE B 24 -5.507 -8.323 -2.208 1.00 0.00 O ATOM 661 CB PHE B 24 -2.252 -7.680 -3.322 1.00 0.00 C ATOM 662 CG PHE B 24 -2.985 -7.477 -4.636 1.00 0.00 C ATOM 663 CD1 PHE B 24 -4.211 -8.118 -4.892 1.00 0.00 C ATOM 664 CD2 PHE B 24 -2.425 -6.638 -5.611 1.00 0.00 C ATOM 665 CE1 PHE B 24 -4.867 -7.916 -6.113 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.084 -6.438 -6.831 1.00 0.00 C ATOM 667 CZ PHE B 24 -4.303 -7.076 -7.081 1.00 0.00 C ATOM 0 H PHE B 24 -4.361 -10.079 -2.881 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.586 -8.496 -1.367 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.975 -6.712 -2.904 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.326 -8.227 -3.500 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.647 -8.766 -4.146 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.483 -6.145 -5.421 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.808 -8.408 -6.308 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.650 -5.791 -7.579 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.810 -6.921 -8.022 1.00 0.00 H new ATOM 677 N PHE B 25 -4.418 -6.453 -1.857 1.00 0.00 N ATOM 678 CA PHE B 25 -5.691 -5.706 -1.656 1.00 0.00 C ATOM 679 C PHE B 25 -5.915 -4.743 -2.823 1.00 0.00 C ATOM 680 O PHE B 25 -6.738 -4.980 -3.684 1.00 0.00 O ATOM 681 CB PHE B 25 -5.623 -4.919 -0.344 1.00 0.00 C ATOM 682 CG PHE B 25 -7.023 -4.379 -0.013 1.00 0.00 C ATOM 683 CD1 PHE B 25 -8.111 -5.264 0.154 1.00 0.00 C ATOM 684 CD2 PHE B 25 -7.243 -2.992 0.122 1.00 0.00 C ATOM 685 CE1 PHE B 25 -9.385 -4.767 0.453 1.00 0.00 C ATOM 686 CE2 PHE B 25 -8.523 -2.507 0.420 1.00 0.00 C ATOM 687 CZ PHE B 25 -9.590 -3.391 0.586 1.00 0.00 C ATOM 0 H PHE B 25 -3.567 -5.897 -1.771 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.520 -6.413 -1.611 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.266 -5.560 0.462 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -4.914 -4.096 -0.434 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.959 -6.328 0.051 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.422 -2.302 -0.005 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.212 -5.449 0.581 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.685 -1.444 0.522 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.574 -3.012 0.817 1.00 0.00 H new ATOM 697 N TYR B 26 -5.192 -3.657 -2.860 1.00 0.00 N ATOM 698 CA TYR B 26 -5.372 -2.679 -3.971 1.00 0.00 C ATOM 699 C TYR B 26 -6.841 -2.245 -4.034 1.00 0.00 C ATOM 700 O TYR B 26 -7.706 -3.002 -4.428 1.00 0.00 O ATOM 701 CB TYR B 26 -4.964 -3.331 -5.301 1.00 0.00 C ATOM 702 CG TYR B 26 -5.566 -2.531 -6.466 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.424 -1.127 -6.520 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.276 -3.186 -7.492 1.00 0.00 C ATOM 705 CE1 TYR B 26 -5.978 -0.402 -7.582 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.826 -2.452 -8.550 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.676 -1.064 -8.595 1.00 0.00 C ATOM 708 OH TYR B 26 -7.221 -0.344 -9.640 1.00 0.00 O ATOM 0 H TYR B 26 -4.485 -3.405 -2.170 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.745 -1.805 -3.794 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.878 -3.359 -5.387 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.313 -4.363 -5.335 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.886 -0.610 -5.739 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.396 -4.259 -7.462 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.865 0.672 -7.618 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.368 -2.961 -9.334 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.672 -0.956 -10.259 1.00 0.00 H new