USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 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 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0462 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= -0.0193 X(o=-0.019,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.0262 X(o=-0.026,f=-0.037) USER MOD Single : A 19 TYR OH : rot -157:sc= -0.0917 USER MOD Single : A 21 ASN : amide:sc= -2.13 K(o=-2.1,f=-6.9!) USER MOD Single : B 4 GLN : amide:sc= -0.118 K(o=-0.12,f=-1.9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 165:sc= -0.975 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot -151:sc= 1.58 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.077 2.996 2.655 1.00 0.00 N ATOM 11 CA ILE A 2 -4.904 2.461 1.974 1.00 0.00 C ATOM 12 C ILE A 2 -4.297 3.501 1.041 1.00 0.00 C ATOM 13 O ILE A 2 -3.083 3.704 1.025 1.00 0.00 O ATOM 14 CB ILE A 2 -5.255 1.188 1.171 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.043 0.698 0.356 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.457 1.447 0.273 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.990 1.214 -1.070 1.00 0.00 C ATOM 0 HA ILE A 2 -4.174 2.201 2.741 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.518 0.397 1.873 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.130 0.998 0.871 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.053 -0.392 0.334 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.694 0.543 -0.287 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.314 1.730 0.885 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.225 2.254 -0.422 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.105 0.818 -1.567 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.882 0.892 -1.607 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.945 2.303 -1.061 1.00 0.00 H new ATOM 29 N VAL A 3 -5.150 4.156 0.265 1.00 0.00 N ATOM 30 CA VAL A 3 -4.699 5.174 -0.672 1.00 0.00 C ATOM 31 C VAL A 3 -4.690 6.556 -0.034 1.00 0.00 C ATOM 32 O VAL A 3 -3.769 7.339 -0.243 1.00 0.00 O ATOM 33 CB VAL A 3 -5.575 5.222 -1.935 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.840 5.943 -3.049 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.975 3.822 -2.374 1.00 0.00 C ATOM 0 H VAL A 3 -6.158 4.000 0.266 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.683 4.895 -0.953 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.487 5.771 -1.702 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.468 5.972 -3.940 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.610 6.961 -2.734 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.914 5.415 -3.275 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.594 3.884 -3.269 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.080 3.239 -2.592 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.538 3.338 -1.576 1.00 0.00 H new ATOM 45 N GLU A 4 -5.726 6.854 0.736 1.00 0.00 N ATOM 46 CA GLU A 4 -5.843 8.150 1.398 1.00 0.00 C ATOM 47 C GLU A 4 -4.527 8.559 2.058 1.00 0.00 C ATOM 48 O GLU A 4 -4.163 9.735 2.064 1.00 0.00 O ATOM 49 CB GLU A 4 -6.958 8.112 2.445 1.00 0.00 C ATOM 50 CG GLU A 4 -8.332 7.835 1.858 1.00 0.00 C ATOM 51 CD GLU A 4 -9.437 8.571 2.590 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.396 8.614 3.838 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.343 9.104 1.916 1.00 0.00 O ATOM 0 H GLU A 4 -6.501 6.216 0.920 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.087 8.891 0.637 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.726 7.345 3.184 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.983 9.065 2.973 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.340 8.126 0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.529 6.763 1.893 1.00 0.00 H new ATOM 60 N GLN A 5 -3.824 7.581 2.615 1.00 0.00 N ATOM 61 CA GLN A 5 -2.551 7.834 3.284 1.00 0.00 C ATOM 62 C GLN A 5 -1.371 7.713 2.321 1.00 0.00 C ATOM 63 O GLN A 5 -0.483 8.566 2.300 1.00 0.00 O ATOM 64 CB GLN A 5 -2.366 6.863 4.449 1.00 0.00 C ATOM 65 CG GLN A 5 -1.530 7.426 5.586 1.00 0.00 C ATOM 66 CD GLN A 5 -1.889 6.822 6.929 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.370 5.772 7.309 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.781 7.484 7.657 1.00 0.00 N ATOM 0 H GLN A 5 -4.113 6.603 2.617 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.576 8.857 3.659 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.346 6.581 4.835 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.895 5.952 4.080 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.475 7.244 5.381 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.665 8.507 5.630 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.186 8.351 7.303 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.061 7.126 8.570 1.00 0.00 H new ATOM 77 N CYS A 6 -1.356 6.637 1.543 1.00 0.00 N ATOM 78 CA CYS A 6 -0.274 6.388 0.595 1.00 0.00 C ATOM 79 C CYS A 6 -0.289 7.386 -0.562 1.00 0.00 C ATOM 80 O CYS A 6 0.748 7.667 -1.163 1.00 0.00 O ATOM 81 CB CYS A 6 -0.370 4.961 0.053 1.00 0.00 C ATOM 82 SG CYS A 6 0.103 3.671 1.252 1.00 0.00 S ATOM 0 H CYS A 6 -2.082 5.921 1.549 1.00 0.00 H new ATOM 0 HA CYS A 6 0.667 6.514 1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.393 4.778 -0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.268 4.875 -0.827 1.00 0.00 H new ATOM 87 N CYS A 7 -1.466 7.911 -0.874 1.00 0.00 N ATOM 88 CA CYS A 7 -1.612 8.870 -1.965 1.00 0.00 C ATOM 89 C CYS A 7 -1.336 10.290 -1.490 1.00 0.00 C ATOM 90 O CYS A 7 -0.467 10.975 -2.030 1.00 0.00 O ATOM 91 CB CYS A 7 -3.018 8.778 -2.568 1.00 0.00 C ATOM 92 SG CYS A 7 -3.344 9.989 -3.890 1.00 0.00 S ATOM 0 H CYS A 7 -2.335 7.690 -0.388 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.879 8.621 -2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.166 7.774 -2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.752 8.917 -1.774 1.00 0.00 H new ATOM 97 N THR A 8 -2.076 10.725 -0.475 1.00 0.00 N ATOM 98 CA THR A 8 -1.911 12.065 0.084 1.00 0.00 C ATOM 99 C THR A 8 -0.436 12.404 0.253 1.00 0.00 C ATOM 100 O THR A 8 0.025 13.474 -0.144 1.00 0.00 O ATOM 101 CB THR A 8 -2.620 12.148 1.432 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.662 13.484 1.903 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.974 11.300 2.505 1.00 0.00 C ATOM 0 H THR A 8 -2.799 10.167 -0.020 1.00 0.00 H new ATOM 0 HA THR A 8 -2.351 12.786 -0.605 1.00 0.00 H new ATOM 0 HB THR A 8 -3.624 11.766 1.248 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.123 13.512 2.768 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.529 11.407 3.437 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.981 10.255 2.196 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.945 11.627 2.657 1.00 0.00 H new ATOM 111 N SER A 9 0.293 11.471 0.845 1.00 0.00 N ATOM 112 CA SER A 9 1.723 11.641 1.077 1.00 0.00 C ATOM 113 C SER A 9 2.517 10.564 0.344 1.00 0.00 C ATOM 114 O SER A 9 1.986 9.869 -0.522 1.00 0.00 O ATOM 115 CB SER A 9 2.027 11.588 2.576 1.00 0.00 C ATOM 116 OG SER A 9 3.167 12.367 2.891 1.00 0.00 O ATOM 0 H SER A 9 -0.083 10.582 1.176 1.00 0.00 H new ATOM 0 HA SER A 9 2.020 12.616 0.690 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.167 11.952 3.138 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.193 10.555 2.881 1.00 0.00 H new ATOM 0 HG SER A 9 3.340 12.319 3.854 1.00 0.00 H new ATOM 122 N ILE A 10 3.792 10.433 0.695 1.00 0.00 N ATOM 123 CA ILE A 10 4.659 9.440 0.070 1.00 0.00 C ATOM 124 C ILE A 10 4.684 8.163 0.894 1.00 0.00 C ATOM 125 O ILE A 10 5.263 8.127 1.981 1.00 0.00 O ATOM 126 CB ILE A 10 6.106 9.961 -0.100 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.142 11.490 -0.062 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.701 9.453 -1.405 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.135 12.138 -0.985 1.00 0.00 C ATOM 0 H ILE A 10 4.248 11.002 1.409 1.00 0.00 H new ATOM 0 HA ILE A 10 4.248 9.236 -0.919 1.00 0.00 H new ATOM 0 HB ILE A 10 6.704 9.584 0.730 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.956 11.825 0.959 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.142 11.829 -0.332 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.719 9.828 -1.511 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.714 8.363 -1.399 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.097 9.804 -2.241 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.215 13.222 -0.908 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.333 11.832 -2.012 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.129 11.828 -0.702 1.00 0.00 H new ATOM 141 N CYS A 11 4.045 7.119 0.384 1.00 0.00 N ATOM 142 CA CYS A 11 3.993 5.852 1.096 1.00 0.00 C ATOM 143 C CYS A 11 5.245 5.021 0.850 1.00 0.00 C ATOM 144 O CYS A 11 5.686 4.861 -0.287 1.00 0.00 O ATOM 145 CB CYS A 11 2.754 5.046 0.687 1.00 0.00 C ATOM 146 SG CYS A 11 1.808 4.380 2.096 1.00 0.00 S ATOM 0 H CYS A 11 3.559 7.125 -0.513 1.00 0.00 H new ATOM 0 HA CYS A 11 3.935 6.084 2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.100 5.682 0.091 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.065 4.220 0.048 1.00 0.00 H new ATOM 151 N SER A 12 5.799 4.477 1.927 1.00 0.00 N ATOM 152 CA SER A 12 6.986 3.640 1.835 1.00 0.00 C ATOM 153 C SER A 12 6.575 2.187 1.641 1.00 0.00 C ATOM 154 O SER A 12 5.761 1.664 2.394 1.00 0.00 O ATOM 155 CB SER A 12 7.842 3.782 3.094 1.00 0.00 C ATOM 156 OG SER A 12 8.207 5.133 3.315 1.00 0.00 O ATOM 0 H SER A 12 5.444 4.602 2.875 1.00 0.00 H new ATOM 0 HA SER A 12 7.579 3.963 0.979 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.291 3.406 3.956 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.740 3.171 2.998 1.00 0.00 H new ATOM 0 HG SER A 12 8.752 5.196 4.127 1.00 0.00 H new ATOM 162 N LEU A 13 7.129 1.543 0.622 1.00 0.00 N ATOM 163 CA LEU A 13 6.806 0.149 0.321 1.00 0.00 C ATOM 164 C LEU A 13 6.729 -0.697 1.577 1.00 0.00 C ATOM 165 O LEU A 13 5.898 -1.598 1.686 1.00 0.00 O ATOM 166 CB LEU A 13 7.843 -0.428 -0.628 1.00 0.00 C ATOM 167 CG LEU A 13 7.557 -0.141 -2.093 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.173 1.320 -2.272 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.754 -0.501 -2.955 1.00 0.00 C ATOM 0 H LEU A 13 7.807 1.963 -0.014 1.00 0.00 H new ATOM 0 HA LEU A 13 5.824 0.131 -0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.822 -0.023 -0.372 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.896 -1.507 -0.482 1.00 0.00 H new ATOM 0 HG LEU A 13 6.719 -0.759 -2.415 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.970 1.516 -3.325 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.281 1.537 -1.684 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.992 1.955 -1.936 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.527 -0.288 -4.000 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.617 0.087 -2.643 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.978 -1.562 -2.842 1.00 0.00 H new ATOM 181 N TYR A 14 7.587 -0.386 2.529 1.00 0.00 N ATOM 182 CA TYR A 14 7.605 -1.105 3.793 1.00 0.00 C ATOM 183 C TYR A 14 6.215 -1.072 4.414 1.00 0.00 C ATOM 184 O TYR A 14 5.761 -2.042 5.020 1.00 0.00 O ATOM 185 CB TYR A 14 8.629 -0.484 4.746 1.00 0.00 C ATOM 186 CG TYR A 14 8.634 -1.109 6.122 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.560 -2.488 6.281 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.709 -0.321 7.263 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.562 -3.061 7.538 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.713 -0.887 8.523 1.00 0.00 C ATOM 191 CZ TYR A 14 8.638 -2.258 8.655 1.00 0.00 C ATOM 192 OH TYR A 14 8.640 -2.825 9.909 1.00 0.00 O ATOM 0 H TYR A 14 8.281 0.358 2.454 1.00 0.00 H new ATOM 0 HA TYR A 14 7.893 -2.141 3.612 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.623 -0.579 4.309 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.424 0.582 4.841 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.500 -3.121 5.408 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.765 0.753 7.163 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.504 -4.134 7.645 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.775 -0.260 9.400 1.00 0.00 H new ATOM 0 HH TYR A 14 8.700 -2.120 10.587 1.00 0.00 H new ATOM 202 N GLN A 15 5.532 0.051 4.221 1.00 0.00 N ATOM 203 CA GLN A 15 4.180 0.220 4.731 1.00 0.00 C ATOM 204 C GLN A 15 3.186 -0.384 3.757 1.00 0.00 C ATOM 205 O GLN A 15 2.158 -0.933 4.156 1.00 0.00 O ATOM 206 CB GLN A 15 3.870 1.702 4.951 1.00 0.00 C ATOM 207 CG GLN A 15 4.907 2.422 5.797 1.00 0.00 C ATOM 208 CD GLN A 15 4.345 3.649 6.488 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.706 4.780 6.162 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.456 3.430 7.450 1.00 0.00 N ATOM 0 H GLN A 15 5.895 0.858 3.714 1.00 0.00 H new ATOM 0 HA GLN A 15 4.099 -0.293 5.689 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.796 2.197 3.983 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.895 1.793 5.430 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.300 1.735 6.547 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.745 2.717 5.165 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.186 2.475 7.687 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.043 4.216 7.952 1.00 0.00 H new ATOM 219 N LEU A 16 3.512 -0.297 2.474 1.00 0.00 N ATOM 220 CA LEU A 16 2.664 -0.851 1.436 1.00 0.00 C ATOM 221 C LEU A 16 2.552 -2.365 1.597 1.00 0.00 C ATOM 222 O LEU A 16 1.620 -2.985 1.090 1.00 0.00 O ATOM 223 CB LEU A 16 3.219 -0.508 0.053 1.00 0.00 C ATOM 224 CG LEU A 16 2.166 -0.365 -1.047 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.343 0.897 -0.845 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.817 -0.361 -2.420 1.00 0.00 C ATOM 0 H LEU A 16 4.360 0.154 2.130 1.00 0.00 H new ATOM 0 HA LEU A 16 1.670 -0.413 1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.779 0.425 0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.927 -1.283 -0.241 1.00 0.00 H new ATOM 0 HG LEU A 16 1.497 -1.224 -0.987 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.601 0.978 -1.639 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.839 0.852 0.120 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.999 1.767 -0.871 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.049 -0.258 -3.187 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.514 0.475 -2.490 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.356 -1.296 -2.570 1.00 0.00 H new ATOM 238 N GLU A 17 3.506 -2.954 2.319 1.00 0.00 N ATOM 239 CA GLU A 17 3.501 -4.391 2.552 1.00 0.00 C ATOM 240 C GLU A 17 2.446 -4.766 3.590 1.00 0.00 C ATOM 241 O GLU A 17 2.119 -5.941 3.761 1.00 0.00 O ATOM 242 CB GLU A 17 4.881 -4.861 3.017 1.00 0.00 C ATOM 243 CG GLU A 17 5.111 -6.351 2.834 1.00 0.00 C ATOM 244 CD GLU A 17 5.948 -6.954 3.945 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.591 -6.763 5.127 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.961 -7.616 3.635 1.00 0.00 O ATOM 0 H GLU A 17 4.287 -2.458 2.749 1.00 0.00 H new ATOM 0 HA GLU A 17 3.257 -4.886 1.612 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.646 -4.314 2.466 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.005 -4.610 4.070 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.148 -6.861 2.792 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.605 -6.524 1.878 1.00 0.00 H new ATOM 253 N ASN A 18 1.914 -3.758 4.281 1.00 0.00 N ATOM 254 CA ASN A 18 0.896 -3.986 5.302 1.00 0.00 C ATOM 255 C ASN A 18 -0.497 -4.130 4.685 1.00 0.00 C ATOM 256 O ASN A 18 -1.487 -4.274 5.402 1.00 0.00 O ATOM 257 CB ASN A 18 0.899 -2.840 6.315 1.00 0.00 C ATOM 258 CG ASN A 18 0.281 -3.239 7.641 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.778 -4.131 8.328 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.810 -2.576 8.008 1.00 0.00 N ATOM 0 H ASN A 18 2.171 -2.779 4.152 1.00 0.00 H new ATOM 0 HA ASN A 18 1.139 -4.920 5.809 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.924 -2.507 6.480 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.352 -1.993 5.902 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.270 -2.799 8.891 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.188 -1.843 7.407 1.00 0.00 H new ATOM 267 N TYR A 19 -0.571 -4.090 3.356 1.00 0.00 N ATOM 268 CA TYR A 19 -1.847 -4.216 2.659 1.00 0.00 C ATOM 269 C TYR A 19 -2.029 -5.623 2.090 1.00 0.00 C ATOM 270 O TYR A 19 -3.153 -6.049 1.824 1.00 0.00 O ATOM 271 CB TYR A 19 -1.941 -3.183 1.534 1.00 0.00 C ATOM 272 CG TYR A 19 -1.965 -1.748 2.018 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.038 -1.256 2.751 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.912 -0.884 1.738 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.061 0.055 3.190 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.929 0.428 2.174 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.003 0.892 2.901 1.00 0.00 C ATOM 278 OH TYR A 19 -2.023 2.197 3.337 1.00 0.00 O ATOM 0 H TYR A 19 0.236 -3.972 2.743 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.643 -4.034 3.381 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.094 -3.315 0.861 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.843 -3.375 0.952 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.867 -1.908 2.982 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.067 -1.244 1.170 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.904 0.422 3.757 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.104 1.086 1.946 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.432 2.739 2.774 1.00 0.00 H new ATOM 288 N CYS A 20 -0.923 -6.346 1.906 1.00 0.00 N ATOM 289 CA CYS A 20 -0.987 -7.702 1.368 1.00 0.00 C ATOM 290 C CYS A 20 -1.725 -8.635 2.323 1.00 0.00 C ATOM 291 O CYS A 20 -1.655 -8.471 3.541 1.00 0.00 O ATOM 292 CB CYS A 20 0.405 -8.235 1.074 1.00 0.00 C ATOM 293 SG CYS A 20 1.424 -8.588 2.535 1.00 0.00 S ATOM 0 H CYS A 20 0.019 -6.018 2.120 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.544 -7.662 0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.310 -9.149 0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.930 -7.510 0.452 1.00 0.00 H new ATOM 298 N ASN A 21 -2.433 -9.610 1.763 1.00 0.00 N ATOM 299 CA ASN A 21 -3.186 -10.564 2.570 1.00 0.00 C ATOM 300 C ASN A 21 -2.260 -11.610 3.184 1.00 0.00 C ATOM 301 O ASN A 21 -1.039 -11.453 3.177 1.00 0.00 O ATOM 302 CB ASN A 21 -4.258 -11.248 1.721 1.00 0.00 C ATOM 303 CG ASN A 21 -3.671 -12.001 0.543 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.523 -12.446 0.585 1.00 0.00 O ATOM 305 ND2 ASN A 21 -4.457 -12.147 -0.517 1.00 0.00 N ATOM 306 OXT ASN A 21 -2.788 -12.611 3.729 1.00 0.00 O ATOM 0 H ASN A 21 -2.501 -9.761 0.756 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.669 -10.016 3.379 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.825 -11.940 2.345 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.961 -10.499 1.356 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.116 -12.644 -1.340 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.402 -11.762 -0.508 1.00 0.00 H new ATOM 366 N GLN B 4 8.303 8.351 -4.283 1.00 0.00 N ATOM 367 CA GLN B 4 7.196 8.543 -5.202 1.00 0.00 C ATOM 368 C GLN B 4 5.853 8.457 -4.482 1.00 0.00 C ATOM 369 O GLN B 4 5.751 7.873 -3.404 1.00 0.00 O ATOM 370 CB GLN B 4 7.261 7.493 -6.311 1.00 0.00 C ATOM 371 CG GLN B 4 6.927 6.085 -5.841 1.00 0.00 C ATOM 372 CD GLN B 4 7.561 5.014 -6.707 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.588 5.243 -7.345 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.950 3.836 -6.732 1.00 0.00 N ATOM 0 HA GLN B 4 7.281 9.540 -5.634 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.571 7.774 -7.106 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.262 7.495 -6.742 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.263 5.961 -4.812 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.845 5.953 -5.841 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.100 3.691 -6.187 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.330 3.076 -7.296 1.00 0.00 H new ATOM 383 N ALA B 5 4.822 9.032 -5.095 1.00 0.00 N ATOM 384 CA ALA B 5 3.483 9.009 -4.519 1.00 0.00 C ATOM 385 C ALA B 5 2.798 7.681 -4.816 1.00 0.00 C ATOM 386 O ALA B 5 3.214 6.945 -5.711 1.00 0.00 O ATOM 387 CB ALA B 5 2.651 10.165 -5.052 1.00 0.00 C ATOM 0 H ALA B 5 4.889 9.519 -5.989 1.00 0.00 H new ATOM 0 HA ALA B 5 3.573 9.119 -3.438 1.00 0.00 H new ATOM 0 HB1 ALA B 5 1.655 10.130 -4.610 1.00 0.00 H new ATOM 0 HB2 ALA B 5 3.131 11.109 -4.792 1.00 0.00 H new ATOM 0 HB3 ALA B 5 2.570 10.086 -6.136 1.00 0.00 H new ATOM 393 N LEU B 6 1.752 7.374 -4.058 1.00 0.00 N ATOM 394 CA LEU B 6 1.022 6.126 -4.243 1.00 0.00 C ATOM 395 C LEU B 6 -0.471 6.382 -4.427 1.00 0.00 C ATOM 396 O LEU B 6 -1.221 6.472 -3.456 1.00 0.00 O ATOM 397 CB LEU B 6 1.254 5.201 -3.045 1.00 0.00 C ATOM 398 CG LEU B 6 2.385 4.178 -3.215 1.00 0.00 C ATOM 399 CD1 LEU B 6 1.891 2.960 -3.975 1.00 0.00 C ATOM 400 CD2 LEU B 6 3.578 4.798 -3.929 1.00 0.00 C ATOM 0 H LEU B 6 1.392 7.969 -3.312 1.00 0.00 H new ATOM 0 HA LEU B 6 1.396 5.645 -5.147 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.470 5.814 -2.170 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.329 4.664 -2.837 1.00 0.00 H new ATOM 0 HG LEU B 6 2.707 3.864 -2.222 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.706 2.245 -4.086 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.073 2.495 -3.425 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.538 3.264 -4.960 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.365 4.052 -4.037 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.271 5.147 -4.915 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.953 5.640 -3.347 1.00 0.00 H new ATOM 412 N CYS B 7 -0.892 6.495 -5.682 1.00 0.00 N ATOM 413 CA CYS B 7 -2.294 6.736 -6.001 1.00 0.00 C ATOM 414 C CYS B 7 -2.712 5.948 -7.239 1.00 0.00 C ATOM 415 O CYS B 7 -1.989 5.908 -8.235 1.00 0.00 O ATOM 416 CB CYS B 7 -2.542 8.228 -6.225 1.00 0.00 C ATOM 417 SG CYS B 7 -4.050 8.858 -5.420 1.00 0.00 S ATOM 0 H CYS B 7 -0.281 6.423 -6.496 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.895 6.400 -5.156 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.684 8.788 -5.854 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.608 8.418 -7.296 1.00 0.00 H new ATOM 422 N GLY B 8 -3.881 5.325 -7.169 1.00 0.00 N ATOM 423 CA GLY B 8 -4.376 4.547 -8.289 1.00 0.00 C ATOM 424 C GLY B 8 -3.592 3.265 -8.497 1.00 0.00 C ATOM 425 O GLY B 8 -3.263 2.570 -7.536 1.00 0.00 O ATOM 0 H GLY B 8 -4.496 5.344 -6.356 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.426 4.304 -8.123 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.328 5.150 -9.196 1.00 0.00 H new ATOM 429 N SER B 9 -3.295 2.951 -9.754 1.00 0.00 N ATOM 430 CA SER B 9 -2.546 1.744 -10.085 1.00 0.00 C ATOM 431 C SER B 9 -1.180 1.743 -9.402 1.00 0.00 C ATOM 432 O SER B 9 -0.610 0.685 -9.136 1.00 0.00 O ATOM 433 CB SER B 9 -2.371 1.627 -11.600 1.00 0.00 C ATOM 434 OG SER B 9 -3.431 0.886 -12.178 1.00 0.00 O ATOM 0 H SER B 9 -3.562 3.516 -10.560 1.00 0.00 H new ATOM 0 HA SER B 9 -3.112 0.886 -9.723 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.334 2.622 -12.043 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.420 1.143 -11.824 1.00 0.00 H new ATOM 0 HG SER B 9 -3.298 0.826 -13.147 1.00 0.00 H new ATOM 440 N ASP B 10 -0.659 2.935 -9.117 1.00 0.00 N ATOM 441 CA ASP B 10 0.639 3.068 -8.460 1.00 0.00 C ATOM 442 C ASP B 10 0.714 2.192 -7.215 1.00 0.00 C ATOM 443 O ASP B 10 1.793 1.763 -6.810 1.00 0.00 O ATOM 444 CB ASP B 10 0.896 4.528 -8.086 1.00 0.00 C ATOM 445 CG ASP B 10 1.425 5.341 -9.252 1.00 0.00 C ATOM 446 OD1 ASP B 10 2.540 5.040 -9.728 1.00 0.00 O ATOM 447 OD2 ASP B 10 0.723 6.276 -9.691 1.00 0.00 O ATOM 0 H ASP B 10 -1.116 3.822 -9.331 1.00 0.00 H new ATOM 0 HA ASP B 10 1.407 2.737 -9.160 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.030 4.976 -7.725 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.611 4.569 -7.264 1.00 0.00 H new ATOM 452 N LEU B 11 -0.442 1.927 -6.613 1.00 0.00 N ATOM 453 CA LEU B 11 -0.500 1.098 -5.419 1.00 0.00 C ATOM 454 C LEU B 11 -0.331 -0.368 -5.767 1.00 0.00 C ATOM 455 O LEU B 11 0.689 -0.968 -5.447 1.00 0.00 O ATOM 456 CB LEU B 11 -1.816 1.311 -4.683 1.00 0.00 C ATOM 457 CG LEU B 11 -1.957 2.674 -4.014 1.00 0.00 C ATOM 458 CD1 LEU B 11 -3.413 3.088 -3.984 1.00 0.00 C ATOM 459 CD2 LEU B 11 -1.376 2.643 -2.608 1.00 0.00 C ATOM 0 H LEU B 11 -1.346 2.274 -6.933 1.00 0.00 H new ATOM 0 HA LEU B 11 0.321 1.394 -4.766 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.637 1.181 -5.388 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.922 0.536 -3.924 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.398 3.409 -4.593 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.504 4.063 -3.504 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.795 3.148 -5.003 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.989 2.352 -3.423 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.486 3.625 -2.147 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.906 1.901 -2.012 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.319 2.382 -2.657 1.00 0.00 H new ATOM 471 N VAL B 12 -1.331 -0.939 -6.428 1.00 0.00 N ATOM 472 CA VAL B 12 -1.287 -2.340 -6.824 1.00 0.00 C ATOM 473 C VAL B 12 0.075 -2.713 -7.386 1.00 0.00 C ATOM 474 O VAL B 12 0.618 -3.772 -7.077 1.00 0.00 O ATOM 475 CB VAL B 12 -2.354 -2.652 -7.879 1.00 0.00 C ATOM 476 CG1 VAL B 12 -3.742 -2.662 -7.260 1.00 0.00 C ATOM 477 CG2 VAL B 12 -2.276 -1.658 -9.025 1.00 0.00 C ATOM 0 H VAL B 12 -2.184 -0.451 -6.701 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.481 -2.926 -5.926 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.160 -3.648 -8.278 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.482 -2.886 -8.029 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.787 -3.423 -6.481 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.954 -1.685 -6.826 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.041 -1.895 -9.765 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.439 -0.650 -8.644 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.292 -1.715 -9.490 1.00 0.00 H new ATOM 487 N GLU B 13 0.622 -1.829 -8.208 1.00 0.00 N ATOM 488 CA GLU B 13 1.923 -2.063 -8.805 1.00 0.00 C ATOM 489 C GLU B 13 2.988 -2.157 -7.727 1.00 0.00 C ATOM 490 O GLU B 13 3.799 -3.082 -7.717 1.00 0.00 O ATOM 491 CB GLU B 13 2.265 -0.945 -9.790 1.00 0.00 C ATOM 492 CG GLU B 13 1.645 -1.135 -11.165 1.00 0.00 C ATOM 493 CD GLU B 13 2.683 -1.262 -12.263 1.00 0.00 C ATOM 494 OE1 GLU B 13 3.781 -0.689 -12.111 1.00 0.00 O ATOM 495 OE2 GLU B 13 2.397 -1.936 -13.275 1.00 0.00 O ATOM 0 H GLU B 13 0.185 -0.947 -8.474 1.00 0.00 H new ATOM 0 HA GLU B 13 1.891 -3.008 -9.348 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.929 0.007 -9.378 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.348 -0.883 -9.894 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.020 -2.028 -11.157 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.992 -0.290 -11.384 1.00 0.00 H new ATOM 502 N ALA B 14 2.964 -1.207 -6.804 1.00 0.00 N ATOM 503 CA ALA B 14 3.925 -1.199 -5.708 1.00 0.00 C ATOM 504 C ALA B 14 3.523 -2.207 -4.640 1.00 0.00 C ATOM 505 O ALA B 14 4.339 -2.613 -3.816 1.00 0.00 O ATOM 506 CB ALA B 14 4.037 0.196 -5.110 1.00 0.00 C ATOM 0 H ALA B 14 2.296 -0.437 -6.790 1.00 0.00 H new ATOM 0 HA ALA B 14 4.901 -1.485 -6.101 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.758 0.185 -4.293 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.369 0.895 -5.877 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.064 0.508 -4.731 1.00 0.00 H new ATOM 512 N LEU B 15 2.253 -2.595 -4.668 1.00 0.00 N ATOM 513 CA LEU B 15 1.696 -3.544 -3.716 1.00 0.00 C ATOM 514 C LEU B 15 2.092 -4.976 -4.061 1.00 0.00 C ATOM 515 O LEU B 15 2.909 -5.581 -3.379 1.00 0.00 O ATOM 516 CB LEU B 15 0.171 -3.412 -3.715 1.00 0.00 C ATOM 517 CG LEU B 15 -0.480 -2.721 -2.507 1.00 0.00 C ATOM 518 CD1 LEU B 15 -1.937 -3.097 -2.448 1.00 0.00 C ATOM 519 CD2 LEU B 15 0.173 -3.091 -1.186 1.00 0.00 C ATOM 0 H LEU B 15 1.579 -2.258 -5.355 1.00 0.00 H new ATOM 0 HA LEU B 15 2.094 -3.319 -2.727 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.120 -2.866 -4.612 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.253 -4.412 -3.799 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.350 -1.648 -2.646 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.404 -2.609 -1.592 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.433 -2.776 -3.364 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.030 -4.178 -2.345 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.332 -2.571 -0.372 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.097 -4.167 -1.031 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.223 -2.801 -1.206 1.00 0.00 H new ATOM 531 N TYR B 16 1.512 -5.538 -5.112 1.00 0.00 N ATOM 532 CA TYR B 16 1.840 -6.905 -5.471 1.00 0.00 C ATOM 533 C TYR B 16 3.341 -7.107 -5.601 1.00 0.00 C ATOM 534 O TYR B 16 3.827 -8.237 -5.529 1.00 0.00 O ATOM 535 CB TYR B 16 1.112 -7.348 -6.741 1.00 0.00 C ATOM 536 CG TYR B 16 1.296 -6.469 -7.956 1.00 0.00 C ATOM 537 CD1 TYR B 16 2.556 -6.169 -8.455 1.00 0.00 C ATOM 538 CD2 TYR B 16 0.190 -5.972 -8.628 1.00 0.00 C ATOM 539 CE1 TYR B 16 2.704 -5.394 -9.592 1.00 0.00 C ATOM 540 CE2 TYR B 16 0.328 -5.195 -9.759 1.00 0.00 C ATOM 541 CZ TYR B 16 1.587 -4.912 -10.239 1.00 0.00 C ATOM 542 OH TYR B 16 1.730 -4.143 -11.371 1.00 0.00 O ATOM 0 H TYR B 16 0.829 -5.081 -5.716 1.00 0.00 H new ATOM 0 HA TYR B 16 1.492 -7.539 -4.655 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.445 -8.355 -6.993 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.046 -7.410 -6.521 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.433 -6.545 -7.949 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.799 -6.198 -8.258 1.00 0.00 H new ATOM 0 HE1 TYR B 16 3.690 -5.168 -9.970 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -0.546 -4.811 -10.265 1.00 0.00 H new ATOM 0 HH TYR B 16 0.870 -4.084 -11.837 1.00 0.00 H new ATOM 552 N LEU B 17 4.084 -6.019 -5.770 1.00 0.00 N ATOM 553 CA LEU B 17 5.525 -6.124 -5.880 1.00 0.00 C ATOM 554 C LEU B 17 6.175 -6.142 -4.498 1.00 0.00 C ATOM 555 O LEU B 17 7.277 -6.664 -4.332 1.00 0.00 O ATOM 556 CB LEU B 17 6.084 -4.981 -6.721 1.00 0.00 C ATOM 557 CG LEU B 17 6.832 -5.432 -7.972 1.00 0.00 C ATOM 558 CD1 LEU B 17 5.947 -6.329 -8.828 1.00 0.00 C ATOM 559 CD2 LEU B 17 7.313 -4.229 -8.770 1.00 0.00 C ATOM 0 H LEU B 17 3.715 -5.070 -5.832 1.00 0.00 H new ATOM 0 HA LEU B 17 5.760 -7.064 -6.378 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.263 -4.328 -7.018 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.757 -4.386 -6.104 1.00 0.00 H new ATOM 0 HG LEU B 17 7.705 -6.007 -7.664 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.496 -6.641 -9.716 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.656 -7.208 -8.253 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.054 -5.780 -9.128 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.844 -4.571 -9.658 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.457 -3.625 -9.069 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.983 -3.629 -8.155 1.00 0.00 H new ATOM 571 N VAL B 18 5.490 -5.571 -3.506 1.00 0.00 N ATOM 572 CA VAL B 18 6.026 -5.539 -2.146 1.00 0.00 C ATOM 573 C VAL B 18 5.820 -6.869 -1.424 1.00 0.00 C ATOM 574 O VAL B 18 6.769 -7.407 -0.854 1.00 0.00 O ATOM 575 CB VAL B 18 5.450 -4.386 -1.282 1.00 0.00 C ATOM 576 CG1 VAL B 18 6.200 -3.093 -1.551 1.00 0.00 C ATOM 577 CG2 VAL B 18 3.971 -4.200 -1.505 1.00 0.00 C ATOM 0 H VAL B 18 4.577 -5.131 -3.616 1.00 0.00 H new ATOM 0 HA VAL B 18 7.094 -5.356 -2.268 1.00 0.00 H new ATOM 0 HB VAL B 18 5.588 -4.661 -0.236 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.782 -2.296 -0.936 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.254 -3.226 -1.306 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.103 -2.828 -2.604 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.609 -3.383 -0.881 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.788 -3.964 -2.553 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.445 -5.118 -1.242 1.00 0.00 H new ATOM 587 N CYS B 19 4.597 -7.417 -1.438 1.00 0.00 N ATOM 588 CA CYS B 19 4.372 -8.698 -0.756 1.00 0.00 C ATOM 589 C CYS B 19 4.581 -9.891 -1.701 1.00 0.00 C ATOM 590 O CYS B 19 5.193 -10.887 -1.316 1.00 0.00 O ATOM 591 CB CYS B 19 3.006 -8.760 -0.046 1.00 0.00 C ATOM 592 SG CYS B 19 3.128 -9.297 1.697 1.00 0.00 S ATOM 0 H CYS B 19 3.779 -7.013 -1.894 1.00 0.00 H new ATOM 0 HA CYS B 19 5.127 -8.768 0.027 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.538 -7.776 -0.085 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.353 -9.445 -0.586 1.00 0.00 H new ATOM 597 N GLY B 20 4.096 -9.784 -2.939 1.00 0.00 N ATOM 598 CA GLY B 20 4.276 -10.866 -3.905 1.00 0.00 C ATOM 599 C GLY B 20 2.969 -11.405 -4.471 1.00 0.00 C ATOM 600 O GLY B 20 2.106 -10.635 -4.891 1.00 0.00 O ATOM 0 H GLY B 20 3.585 -8.975 -3.291 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.897 -10.508 -4.726 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.818 -11.682 -3.427 1.00 0.00 H new ATOM 604 N GLU B 21 2.826 -12.736 -4.477 1.00 0.00 N ATOM 605 CA GLU B 21 1.610 -13.384 -4.983 1.00 0.00 C ATOM 606 C GLU B 21 0.438 -13.102 -4.043 1.00 0.00 C ATOM 607 O GLU B 21 -0.727 -13.259 -4.408 1.00 0.00 O ATOM 608 CB GLU B 21 1.826 -14.893 -5.116 1.00 0.00 C ATOM 609 CG GLU B 21 3.126 -15.263 -5.811 1.00 0.00 C ATOM 610 CD GLU B 21 3.269 -16.757 -6.022 1.00 0.00 C ATOM 611 OE1 GLU B 21 2.258 -17.409 -6.358 1.00 0.00 O ATOM 612 OE2 GLU B 21 4.393 -17.275 -5.853 1.00 0.00 O ATOM 0 H GLU B 21 3.536 -13.384 -4.138 1.00 0.00 H new ATOM 0 HA GLU B 21 1.381 -12.977 -5.968 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.814 -15.342 -4.123 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.992 -15.323 -5.670 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.175 -14.757 -6.775 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.966 -14.901 -5.218 1.00 0.00 H new ATOM 619 N ARG B 22 0.790 -12.646 -2.845 1.00 0.00 N ATOM 620 CA ARG B 22 -0.139 -12.263 -1.787 1.00 0.00 C ATOM 621 C ARG B 22 -1.604 -12.207 -2.214 1.00 0.00 C ATOM 622 O ARG B 22 -2.419 -13.038 -1.817 1.00 0.00 O ATOM 623 CB ARG B 22 0.284 -10.882 -1.309 1.00 0.00 C ATOM 624 CG ARG B 22 1.002 -10.109 -2.404 1.00 0.00 C ATOM 625 CD ARG B 22 0.464 -8.714 -2.568 1.00 0.00 C ATOM 626 NE ARG B 22 1.404 -7.730 -2.061 1.00 0.00 N ATOM 627 CZ ARG B 22 1.055 -6.507 -1.724 1.00 0.00 C ATOM 628 NH1 ARG B 22 -0.030 -5.985 -2.249 1.00 0.00 N ATOM 629 NH2 ARG B 22 1.848 -5.769 -0.964 1.00 0.00 N ATOM 0 H ARG B 22 1.766 -12.529 -2.574 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.089 -13.028 -1.012 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.594 -10.324 -0.984 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.938 -10.980 -0.443 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.066 -10.060 -2.173 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.905 -10.646 -3.348 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.262 -8.520 -3.621 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.485 -8.622 -2.039 1.00 0.00 H new ATOM 0 HE ARG B 22 2.383 -8.000 -1.961 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.589 -6.527 -2.908 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.313 -5.038 -1.998 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.736 -6.147 -0.635 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.571 -4.822 -0.707 1.00 0.00 H new ATOM 643 N GLY B 23 -1.925 -11.175 -2.979 1.00 0.00 N ATOM 644 CA GLY B 23 -3.291 -10.944 -3.410 1.00 0.00 C ATOM 645 C GLY B 23 -3.800 -9.629 -2.841 1.00 0.00 C ATOM 646 O GLY B 23 -4.709 -9.006 -3.389 1.00 0.00 O ATOM 0 H GLY B 23 -1.254 -10.483 -3.314 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.339 -10.921 -4.499 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.929 -11.764 -3.080 1.00 0.00 H new ATOM 650 N PHE B 24 -3.163 -9.207 -1.743 1.00 0.00 N ATOM 651 CA PHE B 24 -3.468 -7.954 -1.050 1.00 0.00 C ATOM 652 C PHE B 24 -4.950 -7.594 -1.070 1.00 0.00 C ATOM 653 O PHE B 24 -5.805 -8.446 -1.313 1.00 0.00 O ATOM 654 CB PHE B 24 -2.618 -6.822 -1.619 1.00 0.00 C ATOM 655 CG PHE B 24 -2.729 -6.633 -3.106 1.00 0.00 C ATOM 656 CD1 PHE B 24 -2.223 -7.576 -3.990 1.00 0.00 C ATOM 657 CD2 PHE B 24 -3.325 -5.497 -3.613 1.00 0.00 C ATOM 658 CE1 PHE B 24 -2.320 -7.384 -5.356 1.00 0.00 C ATOM 659 CE2 PHE B 24 -3.425 -5.297 -4.978 1.00 0.00 C ATOM 660 CZ PHE B 24 -2.922 -6.242 -5.850 1.00 0.00 C ATOM 0 H PHE B 24 -2.409 -9.736 -1.305 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.216 -8.103 -0.000 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.902 -5.892 -1.127 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.574 -7.010 -1.368 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.749 -8.468 -3.607 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.719 -4.754 -2.935 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.926 -8.125 -6.036 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.896 -4.404 -5.361 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.999 -6.089 -6.916 1.00 0.00 H new ATOM 670 N PHE B 25 -5.251 -6.330 -0.773 1.00 0.00 N ATOM 671 CA PHE B 25 -6.632 -5.876 -0.724 1.00 0.00 C ATOM 672 C PHE B 25 -6.758 -4.409 -1.122 1.00 0.00 C ATOM 673 O PHE B 25 -7.209 -3.578 -0.333 1.00 0.00 O ATOM 674 CB PHE B 25 -7.190 -6.085 0.686 1.00 0.00 C ATOM 675 CG PHE B 25 -8.688 -6.055 0.754 1.00 0.00 C ATOM 676 CD1 PHE B 25 -9.449 -6.744 -0.175 1.00 0.00 C ATOM 677 CD2 PHE B 25 -9.333 -5.338 1.747 1.00 0.00 C ATOM 678 CE1 PHE B 25 -10.829 -6.718 -0.115 1.00 0.00 C ATOM 679 CE2 PHE B 25 -10.713 -5.309 1.814 1.00 0.00 C ATOM 680 CZ PHE B 25 -11.462 -5.999 0.881 1.00 0.00 C ATOM 0 H PHE B 25 -4.559 -5.610 -0.565 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.207 -6.463 -1.441 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.837 -7.043 1.068 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.790 -5.313 1.343 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.959 -7.308 -0.955 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.751 -4.795 2.477 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.412 -7.259 -0.846 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.205 -4.748 2.595 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.541 -5.977 0.930 1.00 0.00 H new ATOM 690 N TYR B 26 -6.364 -4.099 -2.351 1.00 0.00 N ATOM 691 CA TYR B 26 -6.445 -2.732 -2.853 1.00 0.00 C ATOM 692 C TYR B 26 -7.903 -2.314 -3.036 1.00 0.00 C ATOM 693 O TYR B 26 -8.378 -2.156 -4.160 1.00 0.00 O ATOM 694 CB TYR B 26 -5.690 -2.608 -4.180 1.00 0.00 C ATOM 695 CG TYR B 26 -5.885 -1.275 -4.871 1.00 0.00 C ATOM 696 CD1 TYR B 26 -5.821 -0.086 -4.156 1.00 0.00 C ATOM 697 CD2 TYR B 26 -6.138 -1.208 -6.236 1.00 0.00 C ATOM 698 CE1 TYR B 26 -6.002 1.133 -4.782 1.00 0.00 C ATOM 699 CE2 TYR B 26 -6.318 0.008 -6.868 1.00 0.00 C ATOM 700 CZ TYR B 26 -6.250 1.174 -6.137 1.00 0.00 C ATOM 701 OH TYR B 26 -6.431 2.386 -6.762 1.00 0.00 O ATOM 0 H TYR B 26 -5.986 -4.773 -3.017 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.983 -2.069 -2.122 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.626 -2.760 -3.998 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.016 -3.405 -4.849 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.627 -0.114 -3.094 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.195 -2.120 -6.812 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.949 2.049 -4.212 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.511 0.044 -7.930 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.595 2.240 -7.717 1.00 0.00 H new ATOM 711 N THR B 27 -8.609 -2.138 -1.923 1.00 0.00 N ATOM 712 CA THR B 27 -10.013 -1.742 -1.962 1.00 0.00 C ATOM 713 C THR B 27 -10.268 -0.541 -1.055 1.00 0.00 C ATOM 714 O THR B 27 -9.675 -0.422 0.016 1.00 0.00 O ATOM 715 CB THR B 27 -10.906 -2.908 -1.540 1.00 0.00 C ATOM 716 OG1 THR B 27 -10.624 -3.299 -0.207 1.00 0.00 O ATOM 717 CG2 THR B 27 -10.750 -4.131 -2.417 1.00 0.00 C ATOM 0 H THR B 27 -8.232 -2.263 -0.983 1.00 0.00 H new ATOM 0 HA THR B 27 -10.254 -1.459 -2.987 1.00 0.00 H new ATOM 0 HB THR B 27 -11.927 -2.538 -1.637 1.00 0.00 H new ATOM 0 HG1 THR B 27 -10.812 -4.255 -0.100 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.412 -4.920 -2.062 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.008 -3.877 -3.445 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.718 -4.478 -2.377 1.00 0.00 H new