USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 304 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= -0.0177 X(o=-0.018,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 74:sc= -0.518 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= -0.0875 X(o=-0.087,f=-0.25) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.352 K(o=-0.35,f=-3.6!) USER MOD Single : B 5 HIS : no HE2:sc= -2.81 K(o=-2.8,f=-4.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 170:sc= 0.916 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.417 1.923 9.897 1.00 0.00 N ATOM 11 CA ILE A 2 0.904 1.405 8.599 1.00 0.00 C ATOM 12 C ILE A 2 0.368 -0.014 8.798 1.00 0.00 C ATOM 13 O ILE A 2 -0.735 -0.331 8.404 1.00 0.00 O ATOM 14 CB ILE A 2 2.037 1.384 7.574 1.00 0.00 C ATOM 15 CG1 ILE A 2 1.579 0.618 6.333 1.00 0.00 C ATOM 16 CG2 ILE A 2 3.264 0.693 8.175 1.00 0.00 C ATOM 17 CD1 ILE A 2 2.534 0.907 5.174 1.00 0.00 C ATOM 0 HA ILE A 2 0.103 2.051 8.239 1.00 0.00 H new ATOM 0 HB ILE A 2 2.298 2.406 7.300 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.556 -0.452 6.541 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.565 0.913 6.064 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.070 0.680 7.441 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.590 1.236 9.062 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.007 -0.330 8.450 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.208 0.361 4.289 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.535 1.976 4.961 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.541 0.590 5.445 1.00 0.00 H new ATOM 29 N VAL A 3 1.142 -0.868 9.411 1.00 0.00 N ATOM 30 CA VAL A 3 0.676 -2.264 9.637 1.00 0.00 C ATOM 31 C VAL A 3 -0.256 -2.299 10.850 1.00 0.00 C ATOM 32 O VAL A 3 -1.349 -2.825 10.790 1.00 0.00 O ATOM 33 CB VAL A 3 1.883 -3.171 9.892 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.454 -4.634 9.789 1.00 0.00 C ATOM 35 CG2 VAL A 3 2.965 -2.885 8.851 1.00 0.00 C ATOM 0 H VAL A 3 2.076 -0.659 9.764 1.00 0.00 H new ATOM 0 HA VAL A 3 0.139 -2.616 8.756 1.00 0.00 H new ATOM 0 HB VAL A 3 2.277 -2.977 10.890 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.314 -5.279 9.971 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.683 -4.840 10.531 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.059 -4.828 8.792 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.824 -3.531 9.033 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.570 -3.078 7.853 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.273 -1.842 8.924 1.00 0.00 H new ATOM 45 N GLU A 4 0.165 -1.736 11.949 1.00 0.00 N ATOM 46 CA GLU A 4 -0.702 -1.735 13.161 1.00 0.00 C ATOM 47 C GLU A 4 -1.978 -0.946 12.866 1.00 0.00 C ATOM 48 O GLU A 4 -2.967 -1.060 13.563 1.00 0.00 O ATOM 49 CB GLU A 4 0.045 -1.078 14.323 1.00 0.00 C ATOM 50 CG GLU A 4 -0.887 -0.969 15.532 1.00 0.00 C ATOM 51 CD GLU A 4 -0.083 -0.553 16.763 1.00 0.00 C ATOM 52 OE1 GLU A 4 1.130 -0.462 16.650 1.00 0.00 O ATOM 53 OE2 GLU A 4 -0.690 -0.331 17.796 1.00 0.00 O ATOM 0 H GLU A 4 1.069 -1.278 12.060 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.958 -2.760 13.429 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.926 -1.665 14.581 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.396 -0.088 14.031 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.672 -0.239 15.334 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.379 -1.925 15.712 1.00 0.00 H new ATOM 60 N GLN A 5 -1.963 -0.145 11.835 1.00 0.00 N ATOM 61 CA GLN A 5 -3.173 0.652 11.489 1.00 0.00 C ATOM 62 C GLN A 5 -3.945 -0.054 10.372 1.00 0.00 C ATOM 63 O GLN A 5 -5.097 0.238 10.123 1.00 0.00 O ATOM 64 CB GLN A 5 -2.746 2.042 11.013 1.00 0.00 C ATOM 65 CG GLN A 5 -3.722 3.091 11.549 1.00 0.00 C ATOM 66 CD GLN A 5 -3.266 4.483 11.108 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.000 5.197 10.452 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.076 4.903 11.441 1.00 0.00 N ATOM 0 H GLN A 5 -1.163 -0.009 11.217 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.811 0.747 12.368 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.736 2.261 11.358 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.725 2.074 9.924 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.727 2.891 11.178 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.767 3.039 12.637 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.460 4.305 11.991 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.762 5.829 11.151 1.00 0.00 H new ATOM 77 N CYS A 6 -3.317 -0.980 9.698 1.00 0.00 N ATOM 78 CA CYS A 6 -4.018 -1.699 8.597 1.00 0.00 C ATOM 79 C CYS A 6 -4.143 -3.182 8.951 1.00 0.00 C ATOM 80 O CYS A 6 -4.535 -3.993 8.135 1.00 0.00 O ATOM 81 CB CYS A 6 -3.221 -1.549 7.299 1.00 0.00 C ATOM 82 SG CYS A 6 -4.361 -1.219 5.934 1.00 0.00 S ATOM 0 H CYS A 6 -2.352 -1.268 9.862 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.013 -1.274 8.463 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.502 -0.735 7.392 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.651 -2.457 7.101 1.00 0.00 H new ATOM 87 N CYS A 7 -3.815 -3.544 10.160 1.00 0.00 N ATOM 88 CA CYS A 7 -3.921 -4.974 10.561 1.00 0.00 C ATOM 89 C CYS A 7 -5.183 -5.173 11.402 1.00 0.00 C ATOM 90 O CYS A 7 -5.900 -6.141 11.246 1.00 0.00 O ATOM 91 CB CYS A 7 -2.691 -5.365 11.384 1.00 0.00 C ATOM 92 SG CYS A 7 -2.918 -7.034 12.044 1.00 0.00 S ATOM 0 H CYS A 7 -3.479 -2.912 10.887 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.975 -5.600 9.670 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.796 -5.326 10.763 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.544 -4.656 12.199 1.00 0.00 H new ATOM 97 N THR A 8 -5.462 -4.260 12.293 1.00 0.00 N ATOM 98 CA THR A 8 -6.677 -4.392 13.144 1.00 0.00 C ATOM 99 C THR A 8 -7.854 -3.694 12.460 1.00 0.00 C ATOM 100 O THR A 8 -9.002 -3.958 12.755 1.00 0.00 O ATOM 101 CB THR A 8 -6.419 -3.743 14.505 1.00 0.00 C ATOM 102 OG1 THR A 8 -7.525 -3.986 15.363 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.232 -2.238 14.326 1.00 0.00 C ATOM 0 H THR A 8 -4.899 -3.427 12.468 1.00 0.00 H new ATOM 0 HA THR A 8 -6.911 -5.447 13.284 1.00 0.00 H new ATOM 0 HB THR A 8 -5.518 -4.169 14.945 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.359 -3.572 16.236 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.048 -1.776 15.296 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.382 -2.053 13.669 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.132 -1.809 13.885 1.00 0.00 H new ATOM 111 N SER A 9 -7.577 -2.805 11.546 1.00 0.00 N ATOM 112 CA SER A 9 -8.679 -2.091 10.842 1.00 0.00 C ATOM 113 C SER A 9 -8.356 -2.010 9.348 1.00 0.00 C ATOM 114 O SER A 9 -7.274 -2.358 8.919 1.00 0.00 O ATOM 115 CB SER A 9 -8.815 -0.678 11.411 1.00 0.00 C ATOM 116 OG SER A 9 -7.641 -0.352 12.145 1.00 0.00 O ATOM 0 H SER A 9 -6.635 -2.542 11.256 1.00 0.00 H new ATOM 0 HA SER A 9 -9.615 -2.631 10.985 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.964 0.039 10.603 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.691 -0.616 12.057 1.00 0.00 H new ATOM 0 HG SER A 9 -6.907 -0.168 11.523 1.00 0.00 H new ATOM 122 N ILE A 10 -9.285 -1.554 8.553 1.00 0.00 N ATOM 123 CA ILE A 10 -9.026 -1.450 7.089 1.00 0.00 C ATOM 124 C ILE A 10 -8.498 -0.052 6.769 1.00 0.00 C ATOM 125 O ILE A 10 -9.240 0.827 6.375 1.00 0.00 O ATOM 126 CB ILE A 10 -10.328 -1.693 6.322 1.00 0.00 C ATOM 127 CG1 ILE A 10 -11.162 -2.748 7.053 1.00 0.00 C ATOM 128 CG2 ILE A 10 -10.006 -2.186 4.911 1.00 0.00 C ATOM 129 CD1 ILE A 10 -10.387 -4.066 7.099 1.00 0.00 C ATOM 0 H ILE A 10 -10.211 -1.249 8.853 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.288 -2.196 6.794 1.00 0.00 H new ATOM 0 HB ILE A 10 -10.892 -0.762 6.261 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -11.389 -2.411 8.065 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -12.115 -2.891 6.544 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -10.934 -2.359 4.365 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -9.413 -1.435 4.390 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -9.441 -3.116 4.971 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.980 -4.819 7.619 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -10.183 -4.404 6.083 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.446 -3.916 7.628 1.00 0.00 H new ATOM 141 N CYS A 11 -7.224 0.166 6.937 1.00 0.00 N ATOM 142 CA CYS A 11 -6.655 1.512 6.647 1.00 0.00 C ATOM 143 C CYS A 11 -6.866 1.854 5.169 1.00 0.00 C ATOM 144 O CYS A 11 -7.419 1.080 4.414 1.00 0.00 O ATOM 145 CB CYS A 11 -5.154 1.519 6.981 1.00 0.00 C ATOM 146 SG CYS A 11 -4.196 0.770 5.633 1.00 0.00 S ATOM 0 H CYS A 11 -6.552 -0.529 7.262 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.160 2.259 7.259 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.818 2.542 7.148 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.979 0.971 7.907 1.00 0.00 H new ATOM 151 N SER A 12 -6.416 3.005 4.751 1.00 0.00 N ATOM 152 CA SER A 12 -6.576 3.394 3.324 1.00 0.00 C ATOM 153 C SER A 12 -5.190 3.543 2.693 1.00 0.00 C ATOM 154 O SER A 12 -4.286 4.101 3.283 1.00 0.00 O ATOM 155 CB SER A 12 -7.325 4.724 3.236 1.00 0.00 C ATOM 156 OG SER A 12 -7.560 5.220 4.547 1.00 0.00 O ATOM 0 H SER A 12 -5.944 3.693 5.338 1.00 0.00 H new ATOM 0 HA SER A 12 -7.143 2.629 2.794 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.743 5.445 2.661 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.271 4.588 2.712 1.00 0.00 H new ATOM 0 HG SER A 12 -8.039 6.073 4.493 1.00 0.00 H new ATOM 162 N LEU A 13 -5.013 3.050 1.497 1.00 0.00 N ATOM 163 CA LEU A 13 -3.682 3.167 0.836 1.00 0.00 C ATOM 164 C LEU A 13 -3.194 4.616 0.917 1.00 0.00 C ATOM 165 O LEU A 13 -2.019 4.886 0.796 1.00 0.00 O ATOM 166 CB LEU A 13 -3.800 2.745 -0.629 1.00 0.00 C ATOM 167 CG LEU A 13 -3.570 1.238 -0.743 1.00 0.00 C ATOM 168 CD1 LEU A 13 -4.863 0.559 -1.201 1.00 0.00 C ATOM 169 CD2 LEU A 13 -2.461 0.965 -1.761 1.00 0.00 C ATOM 0 H LEU A 13 -5.730 2.573 0.951 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.968 2.518 1.342 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.786 3.004 -1.015 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.070 3.282 -1.234 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.275 0.841 0.228 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.700 -0.516 -1.283 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.652 0.752 -0.475 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.158 0.956 -2.172 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.298 -0.110 -1.842 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.754 1.362 -2.733 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.540 1.448 -1.434 1.00 0.00 H new ATOM 181 N TYR A 14 -4.088 5.549 1.118 1.00 0.00 N ATOM 182 CA TYR A 14 -3.669 6.979 1.205 1.00 0.00 C ATOM 183 C TYR A 14 -2.396 7.095 2.048 1.00 0.00 C ATOM 184 O TYR A 14 -1.366 7.530 1.574 1.00 0.00 O ATOM 185 CB TYR A 14 -4.785 7.797 1.856 1.00 0.00 C ATOM 186 CG TYR A 14 -5.032 9.045 1.042 1.00 0.00 C ATOM 187 CD1 TYR A 14 -5.445 8.940 -0.290 1.00 0.00 C ATOM 188 CD2 TYR A 14 -4.845 10.307 1.621 1.00 0.00 C ATOM 189 CE1 TYR A 14 -5.674 10.095 -1.045 1.00 0.00 C ATOM 190 CE2 TYR A 14 -5.073 11.463 0.864 1.00 0.00 C ATOM 191 CZ TYR A 14 -5.487 11.356 -0.469 1.00 0.00 C ATOM 192 OH TYR A 14 -5.712 12.495 -1.214 1.00 0.00 O ATOM 0 H TYR A 14 -5.089 5.383 1.225 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.473 7.358 0.202 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.697 7.204 1.918 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.508 8.064 2.876 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.587 7.967 -0.736 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.526 10.388 2.649 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.995 10.013 -2.073 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.929 12.437 1.309 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.537 13.286 -0.663 1.00 0.00 H new ATOM 202 N GLN A 15 -2.456 6.710 3.295 1.00 0.00 N ATOM 203 CA GLN A 15 -1.246 6.797 4.159 1.00 0.00 C ATOM 204 C GLN A 15 -0.194 5.816 3.643 1.00 0.00 C ATOM 205 O GLN A 15 0.990 5.991 3.844 1.00 0.00 O ATOM 206 CB GLN A 15 -1.618 6.425 5.596 1.00 0.00 C ATOM 207 CG GLN A 15 -1.449 7.645 6.505 1.00 0.00 C ATOM 208 CD GLN A 15 -0.114 7.550 7.245 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.901 7.998 6.750 1.00 0.00 O ATOM 210 NE2 GLN A 15 -0.071 6.983 8.419 1.00 0.00 N ATOM 0 H GLN A 15 -3.290 6.340 3.751 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.851 7.813 4.136 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.648 6.070 5.635 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.986 5.609 5.946 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.485 8.560 5.914 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.270 7.695 7.220 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.923 6.607 8.835 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.814 6.916 8.921 1.00 0.00 H new ATOM 219 N LEU A 16 -0.628 4.780 2.983 1.00 0.00 N ATOM 220 CA LEU A 16 0.327 3.771 2.452 1.00 0.00 C ATOM 221 C LEU A 16 1.050 4.333 1.224 1.00 0.00 C ATOM 222 O LEU A 16 2.026 3.776 0.759 1.00 0.00 O ATOM 223 CB LEU A 16 -0.453 2.514 2.059 1.00 0.00 C ATOM 224 CG LEU A 16 0.520 1.412 1.664 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.540 0.339 2.754 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.069 0.793 0.339 1.00 0.00 C ATOM 0 H LEU A 16 -1.611 4.588 2.788 1.00 0.00 H new ATOM 0 HA LEU A 16 1.066 3.527 3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.074 2.184 2.892 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.124 2.735 1.229 1.00 0.00 H new ATOM 0 HG LEU A 16 1.521 1.827 1.548 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.236 -0.452 2.474 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.857 0.784 3.697 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.459 -0.081 2.869 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.763 0.003 0.052 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.930 0.374 0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.053 1.561 -0.435 1.00 0.00 H new ATOM 238 N GLU A 17 0.578 5.426 0.690 1.00 0.00 N ATOM 239 CA GLU A 17 1.234 6.018 -0.509 1.00 0.00 C ATOM 240 C GLU A 17 2.306 7.021 -0.078 1.00 0.00 C ATOM 241 O GLU A 17 3.060 7.521 -0.888 1.00 0.00 O ATOM 242 CB GLU A 17 0.180 6.734 -1.354 1.00 0.00 C ATOM 243 CG GLU A 17 -0.523 5.716 -2.248 1.00 0.00 C ATOM 244 CD GLU A 17 -0.752 6.323 -3.634 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.572 7.220 -3.737 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.103 5.881 -4.566 1.00 0.00 O ATOM 0 H GLU A 17 -0.236 5.936 1.034 1.00 0.00 H new ATOM 0 HA GLU A 17 1.702 5.225 -1.092 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.545 7.231 -0.709 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.648 7.508 -1.962 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.080 4.812 -2.331 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.476 5.425 -1.805 1.00 0.00 H new ATOM 253 N ASN A 18 2.379 7.325 1.188 1.00 0.00 N ATOM 254 CA ASN A 18 3.403 8.300 1.662 1.00 0.00 C ATOM 255 C ASN A 18 4.622 7.538 2.174 1.00 0.00 C ATOM 256 O ASN A 18 5.688 8.093 2.354 1.00 0.00 O ATOM 257 CB ASN A 18 2.816 9.147 2.796 1.00 0.00 C ATOM 258 CG ASN A 18 3.645 10.422 2.964 1.00 0.00 C ATOM 259 OD1 ASN A 18 4.751 10.378 3.464 1.00 0.00 O ATOM 260 ND2 ASN A 18 3.154 11.563 2.567 1.00 0.00 N ATOM 0 H ASN A 18 1.775 6.941 1.915 1.00 0.00 H new ATOM 0 HA ASN A 18 3.697 8.952 0.839 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.779 9.401 2.575 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.813 8.577 3.725 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.699 12.418 2.676 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.225 11.600 2.147 1.00 0.00 H new ATOM 267 N TYR A 19 4.467 6.269 2.417 1.00 0.00 N ATOM 268 CA TYR A 19 5.602 5.459 2.929 1.00 0.00 C ATOM 269 C TYR A 19 6.526 5.062 1.775 1.00 0.00 C ATOM 270 O TYR A 19 7.734 5.129 1.888 1.00 0.00 O ATOM 271 CB TYR A 19 5.045 4.210 3.606 1.00 0.00 C ATOM 272 CG TYR A 19 4.690 4.543 5.034 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.703 4.770 5.972 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.346 4.638 5.418 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.376 5.091 7.295 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.018 4.960 6.741 1.00 0.00 C ATOM 277 CZ TYR A 19 4.034 5.185 7.680 1.00 0.00 C ATOM 278 OH TYR A 19 3.711 5.507 8.983 1.00 0.00 O ATOM 0 H TYR A 19 3.596 5.755 2.282 1.00 0.00 H new ATOM 0 HA TYR A 19 6.178 6.043 3.647 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.164 3.853 3.072 1.00 0.00 H new ATOM 0 HB3 TYR A 19 5.781 3.407 3.578 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.739 4.697 5.675 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.564 4.463 4.694 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.159 5.266 8.018 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.982 5.035 7.038 1.00 0.00 H new ATOM 0 HH TYR A 19 2.736 5.532 9.082 1.00 0.00 H new ATOM 288 N CYS A 20 5.975 4.648 0.667 1.00 0.00 N ATOM 289 CA CYS A 20 6.833 4.250 -0.484 1.00 0.00 C ATOM 290 C CYS A 20 7.585 5.478 -1.010 1.00 0.00 C ATOM 291 O CYS A 20 7.194 6.604 -0.778 1.00 0.00 O ATOM 292 CB CYS A 20 5.953 3.662 -1.596 1.00 0.00 C ATOM 293 SG CYS A 20 6.897 3.556 -3.140 1.00 0.00 S ATOM 0 H CYS A 20 4.970 4.568 0.509 1.00 0.00 H new ATOM 0 HA CYS A 20 7.554 3.499 -0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.600 2.672 -1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.071 4.285 -1.741 1.00 0.00 H new ATOM 298 N ASN A 21 8.662 5.265 -1.718 1.00 0.00 N ATOM 299 CA ASN A 21 9.440 6.413 -2.262 1.00 0.00 C ATOM 300 C ASN A 21 8.856 6.831 -3.613 1.00 0.00 C ATOM 301 O ASN A 21 8.174 6.020 -4.219 1.00 0.00 O ATOM 302 CB ASN A 21 10.900 5.993 -2.448 1.00 0.00 C ATOM 303 CG ASN A 21 11.737 6.518 -1.280 1.00 0.00 C ATOM 304 OD1 ASN A 21 11.249 7.264 -0.454 1.00 0.00 O ATOM 305 ND2 ASN A 21 12.988 6.158 -1.175 1.00 0.00 N ATOM 0 H ASN A 21 9.036 4.343 -1.943 1.00 0.00 H new ATOM 0 HA ASN A 21 9.386 7.251 -1.568 1.00 0.00 H new ATOM 0 HB2 ASN A 21 10.973 4.907 -2.501 1.00 0.00 H new ATOM 0 HB3 ASN A 21 11.285 6.385 -3.390 1.00 0.00 H new ATOM 0 HD21 ASN A 21 13.555 6.503 -0.400 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.398 5.532 -1.868 1.00 0.00 H new ATOM 377 N HIS B 5 -7.977 -6.523 5.320 1.00 0.00 N ATOM 378 CA HIS B 5 -7.129 -6.453 6.543 1.00 0.00 C ATOM 379 C HIS B 5 -5.666 -6.671 6.156 1.00 0.00 C ATOM 380 O HIS B 5 -5.202 -7.788 6.045 1.00 0.00 O ATOM 381 CB HIS B 5 -7.563 -7.538 7.530 1.00 0.00 C ATOM 382 CG HIS B 5 -8.185 -6.897 8.740 1.00 0.00 C ATOM 383 ND1 HIS B 5 -8.772 -7.644 9.750 1.00 0.00 N ATOM 384 CD2 HIS B 5 -8.319 -5.584 9.118 1.00 0.00 C ATOM 385 CE1 HIS B 5 -9.229 -6.783 10.678 1.00 0.00 C ATOM 386 NE2 HIS B 5 -8.978 -5.514 10.343 1.00 0.00 N ATOM 0 HA HIS B 5 -7.242 -5.474 7.010 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -8.276 -8.212 7.055 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -6.704 -8.140 7.826 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -8.844 -8.661 9.784 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -7.967 -4.735 8.552 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -9.737 -7.081 11.583 1.00 0.00 H new ATOM 394 N LEU B 6 -4.937 -5.612 5.947 1.00 0.00 N ATOM 395 CA LEU B 6 -3.506 -5.756 5.563 1.00 0.00 C ATOM 396 C LEU B 6 -2.683 -6.159 6.790 1.00 0.00 C ATOM 397 O LEU B 6 -2.233 -5.324 7.549 1.00 0.00 O ATOM 398 CB LEU B 6 -2.992 -4.424 5.017 1.00 0.00 C ATOM 399 CG LEU B 6 -3.742 -4.079 3.728 1.00 0.00 C ATOM 400 CD1 LEU B 6 -3.302 -2.699 3.239 1.00 0.00 C ATOM 401 CD2 LEU B 6 -3.424 -5.125 2.656 1.00 0.00 C ATOM 0 H LEU B 6 -5.271 -4.651 6.026 1.00 0.00 H new ATOM 0 HA LEU B 6 -3.410 -6.525 4.797 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.135 -3.636 5.756 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -1.921 -4.487 4.822 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.815 -4.073 3.922 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.835 -2.451 2.321 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.527 -1.954 4.002 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.229 -2.707 3.045 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -3.958 -4.879 1.738 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -2.352 -5.132 2.461 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.736 -6.110 3.005 1.00 0.00 H new ATOM 413 N CYS B 7 -2.484 -7.433 6.986 1.00 0.00 N ATOM 414 CA CYS B 7 -1.690 -7.892 8.161 1.00 0.00 C ATOM 415 C CYS B 7 -0.849 -9.108 7.760 1.00 0.00 C ATOM 416 O CYS B 7 -1.205 -10.237 8.031 1.00 0.00 O ATOM 417 CB CYS B 7 -2.636 -8.281 9.299 1.00 0.00 C ATOM 418 SG CYS B 7 -1.749 -8.194 10.875 1.00 0.00 S ATOM 0 H CYS B 7 -2.837 -8.177 6.383 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.035 -7.087 8.494 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.496 -7.612 9.316 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.019 -9.289 9.140 1.00 0.00 H new ATOM 423 N GLY B 8 0.260 -8.883 7.113 1.00 0.00 N ATOM 424 CA GLY B 8 1.123 -10.022 6.693 1.00 0.00 C ATOM 425 C GLY B 8 1.529 -9.837 5.230 1.00 0.00 C ATOM 426 O GLY B 8 1.850 -8.747 4.798 1.00 0.00 O ATOM 0 H GLY B 8 0.607 -7.959 6.857 1.00 0.00 H new ATOM 0 HA2 GLY B 8 2.010 -10.073 7.325 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.588 -10.964 6.818 1.00 0.00 H new ATOM 430 N SER B 9 1.516 -10.892 4.462 1.00 0.00 N ATOM 431 CA SER B 9 1.899 -10.772 3.027 1.00 0.00 C ATOM 432 C SER B 9 0.861 -9.925 2.289 1.00 0.00 C ATOM 433 O SER B 9 1.050 -9.549 1.149 1.00 0.00 O ATOM 434 CB SER B 9 1.963 -12.165 2.398 1.00 0.00 C ATOM 435 OG SER B 9 0.642 -12.640 2.176 1.00 0.00 O ATOM 0 H SER B 9 1.257 -11.831 4.766 1.00 0.00 H new ATOM 0 HA SER B 9 2.876 -10.294 2.951 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.511 -12.127 1.457 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.502 -12.849 3.054 1.00 0.00 H new ATOM 0 HG SER B 9 0.679 -13.532 1.771 1.00 0.00 H new ATOM 441 N GLU B 10 -0.232 -9.614 2.931 1.00 0.00 N ATOM 442 CA GLU B 10 -1.276 -8.781 2.258 1.00 0.00 C ATOM 443 C GLU B 10 -0.872 -7.308 2.334 1.00 0.00 C ATOM 444 O GLU B 10 -0.953 -6.583 1.362 1.00 0.00 O ATOM 445 CB GLU B 10 -2.658 -8.966 2.915 1.00 0.00 C ATOM 446 CG GLU B 10 -2.589 -9.965 4.073 1.00 0.00 C ATOM 447 CD GLU B 10 -4.006 -10.356 4.495 1.00 0.00 C ATOM 448 OE1 GLU B 10 -4.665 -11.037 3.725 1.00 0.00 O ATOM 449 OE2 GLU B 10 -4.411 -9.968 5.578 1.00 0.00 O ATOM 0 H GLU B 10 -0.449 -9.897 3.887 1.00 0.00 H new ATOM 0 HA GLU B 10 -1.350 -9.102 1.219 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -3.022 -8.006 3.280 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -3.374 -9.316 2.171 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -2.031 -10.851 3.770 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -2.056 -9.525 4.916 1.00 0.00 H new ATOM 456 N LEU B 11 -0.434 -6.857 3.478 1.00 0.00 N ATOM 457 CA LEU B 11 -0.026 -5.431 3.607 1.00 0.00 C ATOM 458 C LEU B 11 1.158 -5.160 2.676 1.00 0.00 C ATOM 459 O LEU B 11 1.401 -4.040 2.275 1.00 0.00 O ATOM 460 CB LEU B 11 0.375 -5.139 5.056 1.00 0.00 C ATOM 461 CG LEU B 11 0.924 -3.713 5.173 1.00 0.00 C ATOM 462 CD1 LEU B 11 0.037 -2.738 4.394 1.00 0.00 C ATOM 463 CD2 LEU B 11 0.951 -3.307 6.647 1.00 0.00 C ATOM 0 H LEU B 11 -0.341 -7.414 4.327 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.860 -4.785 3.332 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.487 -5.260 5.712 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.128 -5.855 5.385 1.00 0.00 H new ATOM 0 HG LEU B 11 1.931 -3.682 4.758 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.438 -1.729 4.485 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.015 -3.026 3.343 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.975 -2.764 4.798 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.341 -2.293 6.738 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.060 -3.345 7.053 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.591 -3.993 7.202 1.00 0.00 H new ATOM 475 N VAL B 12 1.892 -6.182 2.322 1.00 0.00 N ATOM 476 CA VAL B 12 3.050 -5.982 1.407 1.00 0.00 C ATOM 477 C VAL B 12 2.532 -5.907 -0.034 1.00 0.00 C ATOM 478 O VAL B 12 2.939 -5.065 -0.806 1.00 0.00 O ATOM 479 CB VAL B 12 4.053 -7.144 1.589 1.00 0.00 C ATOM 480 CG1 VAL B 12 4.245 -7.934 0.285 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.403 -6.569 2.018 1.00 0.00 C ATOM 0 H VAL B 12 1.739 -7.143 2.627 1.00 0.00 H new ATOM 0 HA VAL B 12 3.569 -5.052 1.638 1.00 0.00 H new ATOM 0 HB VAL B 12 3.657 -7.821 2.346 1.00 0.00 H new ATOM 0 HG11 VAL B 12 4.957 -8.743 0.451 1.00 0.00 H new ATOM 0 HG12 VAL B 12 3.289 -8.351 -0.032 1.00 0.00 H new ATOM 0 HG13 VAL B 12 4.626 -7.269 -0.490 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.119 -7.380 2.149 1.00 0.00 H new ATOM 0 HG22 VAL B 12 5.767 -5.885 1.252 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.287 -6.031 2.959 1.00 0.00 H new ATOM 491 N GLU B 13 1.633 -6.781 -0.395 1.00 0.00 N ATOM 492 CA GLU B 13 1.084 -6.758 -1.778 1.00 0.00 C ATOM 493 C GLU B 13 0.546 -5.358 -2.082 1.00 0.00 C ATOM 494 O GLU B 13 0.782 -4.806 -3.138 1.00 0.00 O ATOM 495 CB GLU B 13 -0.049 -7.779 -1.896 1.00 0.00 C ATOM 496 CG GLU B 13 0.538 -9.192 -1.914 1.00 0.00 C ATOM 497 CD GLU B 13 0.023 -9.945 -3.142 1.00 0.00 C ATOM 498 OE1 GLU B 13 0.576 -9.742 -4.210 1.00 0.00 O ATOM 499 OE2 GLU B 13 -0.913 -10.711 -2.993 1.00 0.00 O ATOM 0 H GLU B 13 1.255 -7.510 0.210 1.00 0.00 H new ATOM 0 HA GLU B 13 1.871 -7.010 -2.489 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.739 -7.671 -1.059 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.621 -7.600 -2.806 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.627 -9.144 -1.934 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.259 -9.724 -1.005 1.00 0.00 H new ATOM 506 N ALA B 14 -0.172 -4.776 -1.158 1.00 0.00 N ATOM 507 CA ALA B 14 -0.718 -3.410 -1.388 1.00 0.00 C ATOM 508 C ALA B 14 0.439 -2.449 -1.627 1.00 0.00 C ATOM 509 O ALA B 14 0.415 -1.636 -2.529 1.00 0.00 O ATOM 510 CB ALA B 14 -1.493 -2.954 -0.150 1.00 0.00 C ATOM 0 H ALA B 14 -0.403 -5.189 -0.254 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.382 -3.422 -2.252 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.893 -1.954 -0.319 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.314 -3.645 0.040 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.825 -2.937 0.711 1.00 0.00 H new ATOM 516 N LEU B 15 1.452 -2.536 -0.815 1.00 0.00 N ATOM 517 CA LEU B 15 2.619 -1.632 -0.975 1.00 0.00 C ATOM 518 C LEU B 15 3.400 -2.025 -2.230 1.00 0.00 C ATOM 519 O LEU B 15 4.225 -1.277 -2.717 1.00 0.00 O ATOM 520 CB LEU B 15 3.512 -1.753 0.259 1.00 0.00 C ATOM 521 CG LEU B 15 2.872 -0.979 1.409 1.00 0.00 C ATOM 522 CD1 LEU B 15 3.256 -1.612 2.745 1.00 0.00 C ATOM 523 CD2 LEU B 15 3.360 0.465 1.370 1.00 0.00 C ATOM 0 H LEU B 15 1.521 -3.199 -0.043 1.00 0.00 H new ATOM 0 HA LEU B 15 2.282 -0.601 -1.078 1.00 0.00 H new ATOM 0 HB2 LEU B 15 3.637 -2.801 0.533 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.506 -1.359 0.046 1.00 0.00 H new ATOM 0 HG LEU B 15 1.787 -1.007 1.304 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.794 -1.053 3.559 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.908 -2.645 2.772 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.340 -1.591 2.859 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.907 1.024 2.189 1.00 0.00 H new ATOM 0 HD22 LEU B 15 4.445 0.485 1.473 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.077 0.919 0.420 1.00 0.00 H new ATOM 535 N GLU B 16 3.139 -3.186 -2.761 1.00 0.00 N ATOM 536 CA GLU B 16 3.858 -3.623 -3.988 1.00 0.00 C ATOM 537 C GLU B 16 3.279 -2.882 -5.194 1.00 0.00 C ATOM 538 O GLU B 16 3.954 -2.649 -6.177 1.00 0.00 O ATOM 539 CB GLU B 16 3.686 -5.133 -4.173 1.00 0.00 C ATOM 540 CG GLU B 16 4.597 -5.615 -5.304 1.00 0.00 C ATOM 541 CD GLU B 16 3.858 -6.658 -6.145 1.00 0.00 C ATOM 542 OE1 GLU B 16 2.688 -6.448 -6.422 1.00 0.00 O ATOM 543 OE2 GLU B 16 4.475 -7.649 -6.500 1.00 0.00 O ATOM 0 H GLU B 16 2.457 -3.852 -2.397 1.00 0.00 H new ATOM 0 HA GLU B 16 4.920 -3.396 -3.896 1.00 0.00 H new ATOM 0 HB2 GLU B 16 3.931 -5.654 -3.247 1.00 0.00 H new ATOM 0 HB3 GLU B 16 2.647 -5.366 -4.404 1.00 0.00 H new ATOM 0 HG2 GLU B 16 4.895 -4.773 -5.929 1.00 0.00 H new ATOM 0 HG3 GLU B 16 5.510 -6.045 -4.892 1.00 0.00 H new ATOM 550 N LEU B 17 2.032 -2.499 -5.121 1.00 0.00 N ATOM 551 CA LEU B 17 1.407 -1.760 -6.254 1.00 0.00 C ATOM 552 C LEU B 17 1.515 -0.260 -5.983 1.00 0.00 C ATOM 553 O LEU B 17 2.056 0.489 -6.771 1.00 0.00 O ATOM 554 CB LEU B 17 -0.068 -2.150 -6.369 1.00 0.00 C ATOM 555 CG LEU B 17 -0.487 -2.141 -7.840 1.00 0.00 C ATOM 556 CD1 LEU B 17 -0.595 -3.579 -8.349 1.00 0.00 C ATOM 557 CD2 LEU B 17 -1.846 -1.447 -7.979 1.00 0.00 C ATOM 0 H LEU B 17 1.419 -2.667 -4.323 1.00 0.00 H new ATOM 0 HA LEU B 17 1.918 -2.009 -7.184 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.228 -3.140 -5.941 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.684 -1.454 -5.800 1.00 0.00 H new ATOM 0 HG LEU B 17 0.258 -1.603 -8.427 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.894 -3.572 -9.397 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.371 -4.074 -8.250 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.340 -4.117 -7.763 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -2.145 -1.440 -9.027 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -2.591 -1.985 -7.392 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -1.770 -0.422 -7.617 1.00 0.00 H new ATOM 569 N VAL B 18 1.008 0.179 -4.864 1.00 0.00 N ATOM 570 CA VAL B 18 1.080 1.626 -4.523 1.00 0.00 C ATOM 571 C VAL B 18 2.537 2.094 -4.609 1.00 0.00 C ATOM 572 O VAL B 18 2.813 3.272 -4.724 1.00 0.00 O ATOM 573 CB VAL B 18 0.500 1.831 -3.105 1.00 0.00 C ATOM 574 CG1 VAL B 18 1.540 2.408 -2.138 1.00 0.00 C ATOM 575 CG2 VAL B 18 -0.676 2.800 -3.182 1.00 0.00 C ATOM 0 H VAL B 18 0.545 -0.406 -4.168 1.00 0.00 H new ATOM 0 HA VAL B 18 0.495 2.219 -5.225 1.00 0.00 H new ATOM 0 HB VAL B 18 0.186 0.856 -2.731 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.090 2.536 -1.154 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.386 1.725 -2.064 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.884 3.374 -2.508 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.090 2.949 -2.185 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.335 3.756 -3.580 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.444 2.388 -3.836 1.00 0.00 H new ATOM 585 N CYS B 19 3.468 1.184 -4.553 1.00 0.00 N ATOM 586 CA CYS B 19 4.898 1.584 -4.631 1.00 0.00 C ATOM 587 C CYS B 19 5.435 1.279 -6.032 1.00 0.00 C ATOM 588 O CYS B 19 5.667 2.170 -6.825 1.00 0.00 O ATOM 589 CB CYS B 19 5.703 0.803 -3.588 1.00 0.00 C ATOM 590 SG CYS B 19 7.316 1.590 -3.343 1.00 0.00 S ATOM 0 H CYS B 19 3.300 0.183 -4.457 1.00 0.00 H new ATOM 0 HA CYS B 19 4.991 2.652 -4.433 1.00 0.00 H new ATOM 0 HB2 CYS B 19 5.158 0.769 -2.645 1.00 0.00 H new ATOM 0 HB3 CYS B 19 5.837 -0.228 -3.916 1.00 0.00 H new ATOM 595 N GLY B 20 5.629 0.027 -6.345 1.00 0.00 N ATOM 596 CA GLY B 20 6.146 -0.329 -7.697 1.00 0.00 C ATOM 597 C GLY B 20 7.296 -1.327 -7.557 1.00 0.00 C ATOM 598 O GLY B 20 7.118 -2.433 -7.084 1.00 0.00 O ATOM 0 H GLY B 20 5.452 -0.763 -5.725 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.348 -0.760 -8.301 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.489 0.567 -8.214 1.00 0.00 H new ATOM 602 N GLU B 21 8.476 -0.947 -7.962 1.00 0.00 N ATOM 603 CA GLU B 21 9.635 -1.875 -7.851 1.00 0.00 C ATOM 604 C GLU B 21 10.671 -1.279 -6.896 1.00 0.00 C ATOM 605 O GLU B 21 11.518 -1.971 -6.371 1.00 0.00 O ATOM 606 CB GLU B 21 10.267 -2.065 -9.232 1.00 0.00 C ATOM 607 CG GLU B 21 10.344 -0.714 -9.947 1.00 0.00 C ATOM 608 CD GLU B 21 11.267 -0.831 -11.160 1.00 0.00 C ATOM 609 OE1 GLU B 21 12.189 -1.626 -11.106 1.00 0.00 O ATOM 610 OE2 GLU B 21 11.035 -0.122 -12.126 1.00 0.00 O ATOM 0 H GLU B 21 8.687 -0.034 -8.365 1.00 0.00 H new ATOM 0 HA GLU B 21 9.297 -2.838 -7.469 1.00 0.00 H new ATOM 0 HB2 GLU B 21 11.264 -2.493 -9.132 1.00 0.00 H new ATOM 0 HB3 GLU B 21 9.677 -2.767 -9.821 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.349 -0.400 -10.263 1.00 0.00 H new ATOM 0 HG3 GLU B 21 10.717 0.050 -9.265 1.00 0.00 H new ATOM 617 N ARG B 22 10.607 0.005 -6.671 1.00 0.00 N ATOM 618 CA ARG B 22 11.585 0.655 -5.754 1.00 0.00 C ATOM 619 C ARG B 22 11.476 0.040 -4.358 1.00 0.00 C ATOM 620 O ARG B 22 12.414 0.062 -3.586 1.00 0.00 O ATOM 621 CB ARG B 22 11.284 2.152 -5.675 1.00 0.00 C ATOM 622 CG ARG B 22 11.167 2.726 -7.086 1.00 0.00 C ATOM 623 CD ARG B 22 11.693 4.161 -7.098 1.00 0.00 C ATOM 624 NE ARG B 22 13.133 4.158 -7.481 1.00 0.00 N ATOM 625 CZ ARG B 22 13.722 5.272 -7.826 1.00 0.00 C ATOM 626 NH1 ARG B 22 13.054 6.393 -7.833 1.00 0.00 N ATOM 627 NH2 ARG B 22 14.983 5.262 -8.161 1.00 0.00 N ATOM 0 H ARG B 22 9.918 0.633 -7.084 1.00 0.00 H new ATOM 0 HA ARG B 22 12.595 0.501 -6.135 1.00 0.00 H new ATOM 0 HB2 ARG B 22 10.357 2.318 -5.126 1.00 0.00 H new ATOM 0 HB3 ARG B 22 12.075 2.664 -5.128 1.00 0.00 H new ATOM 0 HG2 ARG B 22 11.734 2.114 -7.787 1.00 0.00 H new ATOM 0 HG3 ARG B 22 10.127 2.706 -7.413 1.00 0.00 H new ATOM 0 HD2 ARG B 22 11.120 4.764 -7.802 1.00 0.00 H new ATOM 0 HD3 ARG B 22 11.568 4.614 -6.114 1.00 0.00 H new ATOM 0 HE ARG B 22 13.660 3.285 -7.474 1.00 0.00 H new ATOM 0 HH11 ARG B 22 12.069 6.401 -7.569 1.00 0.00 H new ATOM 0 HH12 ARG B 22 13.517 7.261 -8.103 1.00 0.00 H new ATOM 0 HH21 ARG B 22 15.506 4.386 -8.153 1.00 0.00 H new ATOM 0 HH22 ARG B 22 15.446 6.130 -8.431 1.00 0.00 H new ATOM 641 N GLY B 23 10.338 -0.505 -4.023 1.00 0.00 N ATOM 642 CA GLY B 23 10.174 -1.115 -2.674 1.00 0.00 C ATOM 643 C GLY B 23 9.702 -0.047 -1.684 1.00 0.00 C ATOM 644 O GLY B 23 9.688 1.128 -1.990 1.00 0.00 O ATOM 0 H GLY B 23 9.516 -0.554 -4.625 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.452 -1.930 -2.717 1.00 0.00 H new ATOM 0 HA3 GLY B 23 11.119 -1.544 -2.340 1.00 0.00 H new ATOM 648 N PHE B 24 9.316 -0.444 -0.504 1.00 0.00 N ATOM 649 CA PHE B 24 8.842 0.558 0.496 1.00 0.00 C ATOM 650 C PHE B 24 9.350 0.179 1.890 1.00 0.00 C ATOM 651 O PHE B 24 10.169 -0.704 2.047 1.00 0.00 O ATOM 652 CB PHE B 24 7.311 0.588 0.504 1.00 0.00 C ATOM 653 CG PHE B 24 6.773 -0.791 0.210 1.00 0.00 C ATOM 654 CD1 PHE B 24 6.583 -1.195 -1.115 1.00 0.00 C ATOM 655 CD2 PHE B 24 6.461 -1.662 1.261 1.00 0.00 C ATOM 656 CE1 PHE B 24 6.081 -2.471 -1.392 1.00 0.00 C ATOM 657 CE2 PHE B 24 5.957 -2.939 0.983 1.00 0.00 C ATOM 658 CZ PHE B 24 5.768 -3.343 -0.344 1.00 0.00 C ATOM 0 H PHE B 24 9.307 -1.414 -0.188 1.00 0.00 H new ATOM 0 HA PHE B 24 9.226 1.542 0.227 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.950 0.931 1.474 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.948 1.297 -0.240 1.00 0.00 H new ATOM 0 HD1 PHE B 24 6.824 -0.522 -1.925 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.609 -1.350 2.284 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.935 -2.783 -2.416 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.714 -3.612 1.792 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.381 -4.328 -0.559 1.00 0.00 H new ATOM 668 N PHE B 25 8.868 0.849 2.902 1.00 0.00 N ATOM 669 CA PHE B 25 9.317 0.540 4.290 1.00 0.00 C ATOM 670 C PHE B 25 8.855 -0.866 4.682 1.00 0.00 C ATOM 671 O PHE B 25 9.646 -1.783 4.794 1.00 0.00 O ATOM 672 CB PHE B 25 8.706 1.557 5.256 1.00 0.00 C ATOM 673 CG PHE B 25 9.748 2.574 5.653 1.00 0.00 C ATOM 674 CD1 PHE B 25 10.683 2.268 6.649 1.00 0.00 C ATOM 675 CD2 PHE B 25 9.777 3.827 5.027 1.00 0.00 C ATOM 676 CE1 PHE B 25 11.647 3.214 7.020 1.00 0.00 C ATOM 677 CE2 PHE B 25 10.740 4.773 5.397 1.00 0.00 C ATOM 678 CZ PHE B 25 11.674 4.466 6.393 1.00 0.00 C ATOM 0 H PHE B 25 8.181 1.599 2.827 1.00 0.00 H new ATOM 0 HA PHE B 25 10.405 0.590 4.337 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.858 2.056 4.786 1.00 0.00 H new ATOM 0 HB3 PHE B 25 8.325 1.048 6.141 1.00 0.00 H new ATOM 0 HD1 PHE B 25 10.661 1.302 7.132 1.00 0.00 H new ATOM 0 HD2 PHE B 25 9.056 4.063 4.258 1.00 0.00 H new ATOM 0 HE1 PHE B 25 12.368 2.978 7.788 1.00 0.00 H new ATOM 0 HE2 PHE B 25 10.762 5.739 4.914 1.00 0.00 H new ATOM 0 HZ PHE B 25 12.417 5.196 6.679 1.00 0.00 H new ATOM 688 N TYR B 26 7.580 -1.039 4.902 1.00 0.00 N ATOM 689 CA TYR B 26 7.058 -2.378 5.297 1.00 0.00 C ATOM 690 C TYR B 26 7.740 -3.471 4.472 1.00 0.00 C ATOM 691 O TYR B 26 8.098 -3.269 3.328 1.00 0.00 O ATOM 692 CB TYR B 26 5.550 -2.427 5.053 1.00 0.00 C ATOM 693 CG TYR B 26 5.012 -3.770 5.492 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.174 -4.189 6.818 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.352 -4.594 4.573 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.677 -5.431 7.226 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.854 -5.838 4.982 1.00 0.00 C ATOM 698 CZ TYR B 26 4.016 -6.257 6.308 1.00 0.00 C ATOM 699 OH TYR B 26 3.524 -7.481 6.710 1.00 0.00 O ATOM 0 H TYR B 26 6.874 -0.307 4.825 1.00 0.00 H new ATOM 0 HA TYR B 26 7.267 -2.544 6.354 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.055 -1.627 5.604 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.336 -2.265 3.996 1.00 0.00 H new ATOM 0 HD1 TYR B 26 5.683 -3.553 7.527 1.00 0.00 H new ATOM 0 HD2 TYR B 26 4.227 -4.271 3.550 1.00 0.00 H new ATOM 0 HE1 TYR B 26 4.803 -5.753 8.249 1.00 0.00 H new ATOM 0 HE2 TYR B 26 3.345 -6.474 4.274 1.00 0.00 H new ATOM 0 HH TYR B 26 2.957 -7.854 6.003 1.00 0.00 H new