USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 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= 0.917 K(o=0.92,f=-0.076) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.234 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0361 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.147 X(o=-0.15,f=-0.19) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.88 K(o=0.88,f=-2.8!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.0192 K(o=0.019,f=-0.76) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -1.856 6.847 -5.825 1.00 0.00 N ATOM 30 CA VAL A 3 -1.891 7.230 -7.251 1.00 0.00 C ATOM 31 C VAL A 3 -1.290 8.630 -7.483 1.00 0.00 C ATOM 32 O VAL A 3 -0.781 8.897 -8.569 1.00 0.00 O ATOM 33 CB VAL A 3 -3.318 7.116 -7.843 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.375 7.376 -9.359 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.944 5.738 -7.560 1.00 0.00 C ATOM 0 HA VAL A 3 -1.263 6.518 -7.787 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.890 7.897 -7.341 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.404 7.280 -9.706 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.014 8.383 -9.569 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.748 6.650 -9.876 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.944 5.697 -7.991 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.325 4.959 -8.005 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.006 5.581 -6.483 1.00 0.00 H new ATOM 45 N GLU A 4 -1.266 9.497 -6.463 1.00 0.00 N ATOM 46 CA GLU A 4 -0.505 10.748 -6.496 1.00 0.00 C ATOM 47 C GLU A 4 0.989 10.468 -6.252 1.00 0.00 C ATOM 48 O GLU A 4 1.813 10.788 -7.107 1.00 0.00 O ATOM 49 CB GLU A 4 -1.083 11.740 -5.469 1.00 0.00 C ATOM 50 CG GLU A 4 -0.394 13.111 -5.530 1.00 0.00 C ATOM 51 CD GLU A 4 -1.030 14.107 -4.549 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.670 14.097 -3.349 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.876 14.923 -4.986 1.00 0.00 O ATOM 0 H GLU A 4 -1.775 9.349 -5.592 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.593 11.204 -7.482 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.151 11.864 -5.649 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.975 11.326 -4.467 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.665 12.997 -5.299 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.458 13.506 -6.544 1.00 0.00 H new ATOM 60 N GLN A 5 1.331 9.848 -5.112 1.00 0.00 N ATOM 61 CA GLN A 5 2.709 9.606 -4.672 1.00 0.00 C ATOM 62 C GLN A 5 3.538 8.837 -5.711 1.00 0.00 C ATOM 63 O GLN A 5 4.635 9.271 -6.064 1.00 0.00 O ATOM 64 CB GLN A 5 2.677 8.847 -3.328 1.00 0.00 C ATOM 65 CG GLN A 5 4.065 8.464 -2.782 1.00 0.00 C ATOM 66 CD GLN A 5 4.987 9.658 -2.518 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.568 10.723 -2.080 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.274 9.539 -2.760 1.00 0.00 N ATOM 0 H GLN A 5 0.636 9.493 -4.455 1.00 0.00 H new ATOM 0 HA GLN A 5 3.200 10.571 -4.548 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.166 9.463 -2.588 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.085 7.940 -3.451 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.937 7.906 -1.854 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.550 7.795 -3.492 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.645 8.662 -3.125 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.901 10.324 -2.583 1.00 0.00 H new ATOM 77 N CYS A 6 3.010 7.723 -6.219 1.00 0.00 N ATOM 78 CA CYS A 6 3.657 6.879 -7.228 1.00 0.00 C ATOM 79 C CYS A 6 3.907 7.594 -8.562 1.00 0.00 C ATOM 80 O CYS A 6 4.794 7.199 -9.317 1.00 0.00 O ATOM 81 CB CYS A 6 2.747 5.675 -7.499 1.00 0.00 C ATOM 82 SG CYS A 6 2.530 4.452 -6.184 1.00 0.00 S ATOM 0 H CYS A 6 2.096 7.372 -5.933 1.00 0.00 H new ATOM 0 HA CYS A 6 4.630 6.593 -6.828 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.761 6.056 -7.765 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.135 5.156 -8.376 1.00 0.00 H new ATOM 87 N CYS A 7 3.106 8.615 -8.877 1.00 0.00 N ATOM 88 CA CYS A 7 3.101 9.288 -10.176 1.00 0.00 C ATOM 89 C CYS A 7 3.921 10.590 -10.161 1.00 0.00 C ATOM 90 O CYS A 7 4.643 10.868 -11.122 1.00 0.00 O ATOM 91 CB CYS A 7 1.635 9.551 -10.550 1.00 0.00 C ATOM 92 SG CYS A 7 1.336 10.024 -12.274 1.00 0.00 S ATOM 0 H CYS A 7 2.429 9.004 -8.221 1.00 0.00 H new ATOM 0 HA CYS A 7 3.578 8.652 -10.922 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.057 8.652 -10.334 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.250 10.340 -9.904 1.00 0.00 H new ATOM 97 N THR A 8 3.840 11.374 -9.072 1.00 0.00 N ATOM 98 CA THR A 8 4.585 12.636 -8.877 1.00 0.00 C ATOM 99 C THR A 8 6.006 12.412 -8.354 1.00 0.00 C ATOM 100 O THR A 8 6.912 13.194 -8.638 1.00 0.00 O ATOM 101 CB THR A 8 3.768 13.585 -7.983 1.00 0.00 C ATOM 102 OG1 THR A 8 4.183 14.903 -8.250 1.00 0.00 O ATOM 103 CG2 THR A 8 3.911 13.334 -6.479 1.00 0.00 C ATOM 0 H THR A 8 3.239 11.144 -8.280 1.00 0.00 H new ATOM 0 HA THR A 8 4.716 13.108 -9.851 1.00 0.00 H new ATOM 0 HB THR A 8 2.720 13.407 -8.224 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.673 15.526 -7.691 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.299 14.051 -5.931 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.581 12.322 -6.246 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.955 13.451 -6.188 1.00 0.00 H new ATOM 111 N SER A 9 6.218 11.315 -7.630 1.00 0.00 N ATOM 112 CA SER A 9 7.507 10.866 -7.091 1.00 0.00 C ATOM 113 C SER A 9 7.594 9.334 -7.222 1.00 0.00 C ATOM 114 O SER A 9 6.992 8.755 -8.130 1.00 0.00 O ATOM 115 CB SER A 9 7.643 11.387 -5.648 1.00 0.00 C ATOM 116 OG SER A 9 8.941 11.159 -5.116 1.00 0.00 O ATOM 0 H SER A 9 5.457 10.680 -7.389 1.00 0.00 H new ATOM 0 HA SER A 9 8.352 11.270 -7.649 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.426 12.455 -5.627 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.902 10.898 -5.016 1.00 0.00 H new ATOM 0 HG SER A 9 8.985 11.506 -4.200 1.00 0.00 H new ATOM 122 N ILE A 10 8.360 8.666 -6.365 1.00 0.00 N ATOM 123 CA ILE A 10 8.452 7.203 -6.319 1.00 0.00 C ATOM 124 C ILE A 10 7.608 6.619 -5.177 1.00 0.00 C ATOM 125 O ILE A 10 7.349 7.285 -4.170 1.00 0.00 O ATOM 126 CB ILE A 10 9.925 6.740 -6.249 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.652 7.225 -4.974 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.662 7.147 -7.535 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.078 6.684 -4.825 1.00 0.00 C ATOM 0 H ILE A 10 8.945 9.130 -5.670 1.00 0.00 H new ATOM 0 HA ILE A 10 8.035 6.814 -7.248 1.00 0.00 H new ATOM 0 HB ILE A 10 9.929 5.652 -6.178 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.687 8.314 -4.980 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.069 6.930 -4.101 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.700 6.818 -7.479 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.179 6.681 -8.394 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.631 8.231 -7.645 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.520 7.070 -3.906 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.052 5.595 -4.785 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.679 7.001 -5.677 1.00 0.00 H new ATOM 141 N CYS A 11 7.210 5.353 -5.306 1.00 0.00 N ATOM 142 CA CYS A 11 6.516 4.594 -4.258 1.00 0.00 C ATOM 143 C CYS A 11 7.005 3.143 -4.184 1.00 0.00 C ATOM 144 O CYS A 11 7.710 2.663 -5.077 1.00 0.00 O ATOM 145 CB CYS A 11 5.002 4.668 -4.494 1.00 0.00 C ATOM 146 SG CYS A 11 4.400 3.719 -5.916 1.00 0.00 S ATOM 0 H CYS A 11 7.363 4.813 -6.158 1.00 0.00 H new ATOM 0 HA CYS A 11 6.746 5.044 -3.292 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.492 4.314 -3.598 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.721 5.713 -4.628 1.00 0.00 H new ATOM 151 N SER A 12 6.665 2.447 -3.101 1.00 0.00 N ATOM 152 CA SER A 12 7.128 1.087 -2.815 1.00 0.00 C ATOM 153 C SER A 12 6.046 0.033 -3.074 1.00 0.00 C ATOM 154 O SER A 12 4.843 0.288 -2.947 1.00 0.00 O ATOM 155 CB SER A 12 7.595 1.012 -1.351 1.00 0.00 C ATOM 156 OG SER A 12 6.510 1.211 -0.455 1.00 0.00 O ATOM 0 H SER A 12 6.046 2.820 -2.381 1.00 0.00 H new ATOM 0 HA SER A 12 7.954 0.866 -3.491 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.053 0.041 -1.162 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.361 1.766 -1.172 1.00 0.00 H new ATOM 0 HG SER A 12 6.834 1.157 0.468 1.00 0.00 H new ATOM 162 N LEU A 13 6.469 -1.208 -3.333 1.00 0.00 N ATOM 163 CA LEU A 13 5.584 -2.370 -3.406 1.00 0.00 C ATOM 164 C LEU A 13 4.819 -2.594 -2.097 1.00 0.00 C ATOM 165 O LEU A 13 3.688 -3.068 -2.110 1.00 0.00 O ATOM 166 CB LEU A 13 6.417 -3.610 -3.752 1.00 0.00 C ATOM 167 CG LEU A 13 7.158 -3.564 -5.110 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.810 -4.932 -5.358 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.234 -3.223 -6.289 1.00 0.00 C ATOM 0 H LEU A 13 7.449 -1.435 -3.500 1.00 0.00 H new ATOM 0 HA LEU A 13 4.841 -2.187 -4.182 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.153 -3.762 -2.963 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.760 -4.479 -3.747 1.00 0.00 H new ATOM 0 HG LEU A 13 7.903 -2.770 -5.051 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.337 -4.916 -6.312 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.517 -5.149 -4.557 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.040 -5.703 -5.381 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.813 -3.206 -7.212 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.450 -3.976 -6.366 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.782 -2.244 -6.126 1.00 0.00 H new ATOM 181 N TYR A 14 5.398 -2.196 -0.965 1.00 0.00 N ATOM 182 CA TYR A 14 4.722 -2.182 0.333 1.00 0.00 C ATOM 183 C TYR A 14 3.579 -1.151 0.424 1.00 0.00 C ATOM 184 O TYR A 14 2.593 -1.391 1.117 1.00 0.00 O ATOM 185 CB TYR A 14 5.769 -1.933 1.425 1.00 0.00 C ATOM 186 CG TYR A 14 5.207 -1.968 2.832 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.943 -3.202 3.455 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.927 -0.765 3.510 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.402 -3.238 4.754 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.387 -0.791 4.807 1.00 0.00 C ATOM 191 CZ TYR A 14 4.118 -2.027 5.433 1.00 0.00 C ATOM 192 OH TYR A 14 3.593 -2.053 6.690 1.00 0.00 O ATOM 0 H TYR A 14 6.363 -1.869 -0.922 1.00 0.00 H new ATOM 0 HA TYR A 14 4.245 -3.153 0.470 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.555 -2.683 1.339 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.235 -0.962 1.254 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.156 -4.124 2.935 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.128 0.182 3.031 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.204 -4.186 5.232 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.178 0.134 5.324 1.00 0.00 H new ATOM 0 HH TYR A 14 3.461 -1.136 7.008 1.00 0.00 H new ATOM 202 N GLN A 15 3.663 -0.035 -0.305 1.00 0.00 N ATOM 203 CA GLN A 15 2.574 0.947 -0.380 1.00 0.00 C ATOM 204 C GLN A 15 1.485 0.472 -1.344 1.00 0.00 C ATOM 205 O GLN A 15 0.304 0.685 -1.073 1.00 0.00 O ATOM 206 CB GLN A 15 3.113 2.336 -0.776 1.00 0.00 C ATOM 207 CG GLN A 15 3.805 3.053 0.396 1.00 0.00 C ATOM 208 CD GLN A 15 2.821 3.479 1.490 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.626 2.796 2.489 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.144 4.603 1.336 1.00 0.00 N ATOM 0 H GLN A 15 4.483 0.214 -0.858 1.00 0.00 H new ATOM 0 HA GLN A 15 2.125 1.040 0.609 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.819 2.227 -1.600 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.290 2.952 -1.140 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.558 2.393 0.827 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.329 3.932 0.021 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.296 5.181 0.509 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.469 4.893 2.044 1.00 0.00 H new ATOM 219 N LEU A 16 1.856 -0.252 -2.409 1.00 0.00 N ATOM 220 CA LEU A 16 0.894 -1.021 -3.204 1.00 0.00 C ATOM 221 C LEU A 16 0.196 -2.094 -2.344 1.00 0.00 C ATOM 222 O LEU A 16 -1.027 -2.216 -2.398 1.00 0.00 O ATOM 223 CB LEU A 16 1.597 -1.631 -4.434 1.00 0.00 C ATOM 224 CG LEU A 16 1.767 -0.673 -5.627 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.723 0.504 -5.411 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.267 -1.467 -6.840 1.00 0.00 C ATOM 0 H LEU A 16 2.819 -0.320 -2.739 1.00 0.00 H new ATOM 0 HA LEU A 16 0.113 -0.350 -3.562 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.581 -1.989 -4.131 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.029 -2.501 -4.764 1.00 0.00 H new ATOM 0 HG LEU A 16 0.779 -0.236 -5.774 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.764 1.110 -6.316 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.367 1.114 -4.581 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.719 0.126 -5.182 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.390 -0.795 -7.689 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.225 -1.930 -6.602 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.542 -2.241 -7.092 1.00 0.00 H new ATOM 238 N GLU A 17 0.943 -2.828 -1.516 1.00 0.00 N ATOM 239 CA GLU A 17 0.405 -3.871 -0.631 1.00 0.00 C ATOM 240 C GLU A 17 -0.561 -3.305 0.428 1.00 0.00 C ATOM 241 O GLU A 17 -1.594 -3.908 0.714 1.00 0.00 O ATOM 242 CB GLU A 17 1.559 -4.649 0.025 1.00 0.00 C ATOM 243 CG GLU A 17 1.074 -5.942 0.688 1.00 0.00 C ATOM 244 CD GLU A 17 2.256 -6.736 1.266 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.864 -7.544 0.527 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.575 -6.567 2.467 1.00 0.00 O ATOM 0 H GLU A 17 1.954 -2.715 -1.438 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.181 -4.556 -1.244 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.310 -4.887 -0.728 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.044 -4.019 0.771 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.366 -5.705 1.482 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.542 -6.553 -0.042 1.00 0.00 H new ATOM 253 N ASN A 18 -0.279 -2.112 0.961 1.00 0.00 N ATOM 254 CA ASN A 18 -1.170 -1.394 1.880 1.00 0.00 C ATOM 255 C ASN A 18 -2.540 -1.046 1.245 1.00 0.00 C ATOM 256 O ASN A 18 -3.524 -0.865 1.965 1.00 0.00 O ATOM 257 CB ASN A 18 -0.439 -0.130 2.363 1.00 0.00 C ATOM 258 CG ASN A 18 -1.213 0.622 3.438 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.794 1.672 3.191 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.246 0.111 4.658 1.00 0.00 N ATOM 0 H ASN A 18 0.587 -1.610 0.764 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.402 -2.045 2.723 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.540 -0.408 2.753 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.267 0.532 1.514 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.757 0.592 5.399 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.760 -0.763 4.858 1.00 0.00 H new ATOM 267 N TYR A 19 -2.619 -0.979 -0.091 1.00 0.00 N ATOM 268 CA TYR A 19 -3.842 -0.729 -0.862 1.00 0.00 C ATOM 269 C TYR A 19 -4.551 -2.010 -1.347 1.00 0.00 C ATOM 270 O TYR A 19 -5.634 -1.925 -1.932 1.00 0.00 O ATOM 271 CB TYR A 19 -3.525 0.254 -2.007 1.00 0.00 C ATOM 272 CG TYR A 19 -3.809 1.715 -1.682 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.445 2.272 -0.437 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.475 2.524 -2.625 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.789 3.597 -0.114 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.803 3.860 -2.318 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.478 4.396 -1.054 1.00 0.00 C ATOM 278 OH TYR A 19 -4.813 5.677 -0.750 1.00 0.00 O ATOM 0 H TYR A 19 -1.800 -1.102 -0.686 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.571 -0.272 -0.193 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.473 0.152 -2.275 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.107 -0.030 -2.884 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.896 1.674 0.275 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.736 2.117 -3.591 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.527 4.003 0.852 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.304 4.474 -3.052 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.281 6.082 -1.510 1.00 0.00 H new ATOM 288 N CYS A 20 -4.020 -3.206 -1.064 1.00 0.00 N ATOM 289 CA CYS A 20 -4.805 -4.445 -1.175 1.00 0.00 C ATOM 290 C CYS A 20 -5.941 -4.465 -0.137 1.00 0.00 C ATOM 291 O CYS A 20 -5.746 -4.029 1.003 1.00 0.00 O ATOM 292 CB CYS A 20 -3.916 -5.682 -0.990 1.00 0.00 C ATOM 293 SG CYS A 20 -2.421 -5.804 -2.012 1.00 0.00 S ATOM 0 H CYS A 20 -3.057 -3.343 -0.758 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.236 -4.472 -2.176 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.612 -5.724 0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.526 -6.565 -1.180 1.00 0.00 H new ATOM 352 N ASN B 3 11.739 0.525 -5.271 1.00 0.00 N ATOM 353 CA ASN B 3 10.723 1.567 -5.474 1.00 0.00 C ATOM 354 C ASN B 3 10.760 2.101 -6.921 1.00 0.00 C ATOM 355 O ASN B 3 11.808 2.085 -7.575 1.00 0.00 O ATOM 356 CB ASN B 3 10.947 2.715 -4.473 1.00 0.00 C ATOM 357 CG ASN B 3 10.720 2.340 -3.009 1.00 0.00 C ATOM 358 OD1 ASN B 3 10.445 1.200 -2.654 1.00 0.00 O ATOM 359 ND2 ASN B 3 10.821 3.303 -2.111 1.00 0.00 N ATOM 0 HA ASN B 3 9.739 1.130 -5.303 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.967 3.083 -4.586 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.281 3.538 -4.730 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.670 3.097 -1.123 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.050 4.253 -2.405 1.00 0.00 H new ATOM 366 N GLN B 4 9.619 2.579 -7.424 1.00 0.00 N ATOM 367 CA GLN B 4 9.448 2.969 -8.828 1.00 0.00 C ATOM 368 C GLN B 4 8.533 4.194 -8.979 1.00 0.00 C ATOM 369 O GLN B 4 7.711 4.483 -8.109 1.00 0.00 O ATOM 370 CB GLN B 4 8.848 1.786 -9.619 1.00 0.00 C ATOM 371 CG GLN B 4 9.776 0.567 -9.744 1.00 0.00 C ATOM 372 CD GLN B 4 9.148 -0.539 -10.597 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.625 -1.526 -10.095 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.161 -0.422 -11.910 1.00 0.00 N ATOM 0 H GLN B 4 8.778 2.708 -6.862 1.00 0.00 H new ATOM 0 HA GLN B 4 10.430 3.234 -9.220 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.922 1.474 -9.135 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.585 2.130 -10.619 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.723 0.875 -10.187 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.000 0.177 -8.751 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.592 0.394 -12.345 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.740 -1.147 -12.491 1.00 0.00 H new ATOM 383 N HIS B 5 8.632 4.883 -10.124 1.00 0.00 N ATOM 384 CA HIS B 5 7.535 5.697 -10.654 1.00 0.00 C ATOM 385 C HIS B 5 6.506 4.772 -11.324 1.00 0.00 C ATOM 386 O HIS B 5 6.874 3.901 -12.115 1.00 0.00 O ATOM 387 CB HIS B 5 8.064 6.691 -11.699 1.00 0.00 C ATOM 388 CG HIS B 5 9.046 7.714 -11.195 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.803 8.700 -10.271 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.326 7.896 -11.647 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.907 9.457 -10.164 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.873 9.006 -10.983 1.00 0.00 N ATOM 0 H HIS B 5 9.471 4.891 -10.704 1.00 0.00 H new ATOM 0 HA HIS B 5 7.075 6.251 -9.835 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.537 6.126 -12.502 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.214 7.216 -12.136 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.934 8.834 -9.755 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.828 7.290 -12.387 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.005 10.311 -9.510 1.00 0.00 H new ATOM 400 N LEU B 6 5.220 4.973 -11.032 1.00 0.00 N ATOM 401 CA LEU B 6 4.106 4.131 -11.478 1.00 0.00 C ATOM 402 C LEU B 6 2.855 5.012 -11.597 1.00 0.00 C ATOM 403 O LEU B 6 2.509 5.734 -10.662 1.00 0.00 O ATOM 404 CB LEU B 6 3.872 2.997 -10.450 1.00 0.00 C ATOM 405 CG LEU B 6 4.948 1.895 -10.332 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.613 0.984 -9.141 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.026 1.040 -11.608 1.00 0.00 C ATOM 0 H LEU B 6 4.913 5.757 -10.456 1.00 0.00 H new ATOM 0 HA LEU B 6 4.330 3.679 -12.444 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.753 3.455 -9.468 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.925 2.515 -10.693 1.00 0.00 H new ATOM 0 HG LEU B 6 5.913 2.381 -10.186 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.370 0.205 -9.055 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.594 1.575 -8.225 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.637 0.525 -9.297 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.794 0.276 -11.487 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.063 0.562 -11.785 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.277 1.676 -12.457 1.00 0.00 H new ATOM 419 N CYS B 7 2.145 4.957 -12.727 1.00 0.00 N ATOM 420 CA CYS B 7 0.949 5.781 -12.950 1.00 0.00 C ATOM 421 C CYS B 7 0.016 5.175 -13.998 1.00 0.00 C ATOM 422 O CYS B 7 0.452 4.432 -14.887 1.00 0.00 O ATOM 423 CB CYS B 7 1.379 7.204 -13.320 1.00 0.00 C ATOM 424 SG CYS B 7 0.168 8.504 -12.969 1.00 0.00 S ATOM 0 H CYS B 7 2.379 4.346 -13.509 1.00 0.00 H new ATOM 0 HA CYS B 7 0.372 5.815 -12.026 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.300 7.436 -12.785 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.613 7.228 -14.384 1.00 0.00 H new ATOM 429 N GLY B 8 -1.276 5.469 -13.870 1.00 0.00 N ATOM 430 CA GLY B 8 -2.337 4.978 -14.758 1.00 0.00 C ATOM 431 C GLY B 8 -2.386 3.450 -14.831 1.00 0.00 C ATOM 432 O GLY B 8 -2.324 2.756 -13.813 1.00 0.00 O ATOM 0 H GLY B 8 -1.628 6.072 -13.126 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.299 5.352 -14.409 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.183 5.381 -15.759 1.00 0.00 H new ATOM 436 N SER B 9 -2.458 2.915 -16.049 1.00 0.00 N ATOM 437 CA SER B 9 -2.564 1.472 -16.315 1.00 0.00 C ATOM 438 C SER B 9 -1.346 0.695 -15.790 1.00 0.00 C ATOM 439 O SER B 9 -1.468 -0.457 -15.375 1.00 0.00 O ATOM 440 CB SER B 9 -2.707 1.235 -17.826 1.00 0.00 C ATOM 441 OG SER B 9 -3.810 1.960 -18.362 1.00 0.00 O ATOM 0 H SER B 9 -2.444 3.479 -16.899 1.00 0.00 H new ATOM 0 HA SER B 9 -3.445 1.105 -15.788 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.790 1.537 -18.332 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.841 0.170 -18.018 1.00 0.00 H new ATOM 0 HG SER B 9 -3.875 1.791 -19.325 1.00 0.00 H new ATOM 447 N HIS B 10 -0.181 1.340 -15.745 1.00 0.00 N ATOM 448 CA HIS B 10 1.065 0.759 -15.242 1.00 0.00 C ATOM 449 C HIS B 10 0.994 0.533 -13.719 1.00 0.00 C ATOM 450 O HIS B 10 1.373 -0.535 -13.228 1.00 0.00 O ATOM 451 CB HIS B 10 2.221 1.706 -15.614 1.00 0.00 C ATOM 452 CG HIS B 10 2.162 2.251 -17.022 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.838 3.544 -17.368 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.335 1.554 -18.189 1.00 0.00 C ATOM 455 CE1 HIS B 10 1.842 3.631 -18.707 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.144 2.442 -19.258 1.00 0.00 N ATOM 0 H HIS B 10 -0.074 2.303 -16.064 1.00 0.00 H new ATOM 0 HA HIS B 10 1.230 -0.218 -15.697 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.227 2.542 -14.915 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.164 1.175 -15.484 1.00 0.00 H new ATOM 0 HD1 HIS B 10 1.631 4.303 -16.719 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.576 0.505 -18.271 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.632 4.531 -19.265 1.00 0.00 H new ATOM 464 N LEU B 11 0.443 1.501 -12.970 1.00 0.00 N ATOM 465 CA LEU B 11 0.173 1.356 -11.537 1.00 0.00 C ATOM 466 C LEU B 11 -0.947 0.344 -11.299 1.00 0.00 C ATOM 467 O LEU B 11 -0.790 -0.507 -10.433 1.00 0.00 O ATOM 468 CB LEU B 11 -0.156 2.725 -10.918 1.00 0.00 C ATOM 469 CG LEU B 11 -0.467 2.688 -9.402 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.655 2.087 -8.543 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.735 4.122 -8.935 1.00 0.00 C ATOM 0 H LEU B 11 0.172 2.409 -13.346 1.00 0.00 H new ATOM 0 HA LEU B 11 1.067 0.973 -11.045 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.685 3.397 -11.087 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.013 3.149 -11.441 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.332 2.038 -9.270 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.357 2.099 -7.495 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.842 1.060 -8.856 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.564 2.675 -8.668 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.957 4.122 -7.868 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.146 4.736 -9.122 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.585 4.530 -9.482 1.00 0.00 H new ATOM 483 N VAL B 12 -2.039 0.392 -12.068 1.00 0.00 N ATOM 484 CA VAL B 12 -3.144 -0.581 -11.952 1.00 0.00 C ATOM 485 C VAL B 12 -2.660 -2.020 -12.179 1.00 0.00 C ATOM 486 O VAL B 12 -3.058 -2.918 -11.437 1.00 0.00 O ATOM 487 CB VAL B 12 -4.322 -0.230 -12.894 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.391 -1.331 -12.979 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.009 1.063 -12.435 1.00 0.00 C ATOM 0 H VAL B 12 -2.187 1.100 -12.787 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.515 -0.517 -10.929 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.878 -0.114 -13.883 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.185 -1.016 -13.656 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.938 -2.249 -13.353 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.809 -1.510 -11.988 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.834 1.295 -13.108 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.392 0.932 -11.423 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.289 1.882 -12.448 1.00 0.00 H new ATOM 499 N GLU B 13 -1.772 -2.242 -13.152 1.00 0.00 N ATOM 500 CA GLU B 13 -1.160 -3.550 -13.410 1.00 0.00 C ATOM 501 C GLU B 13 -0.245 -3.980 -12.254 1.00 0.00 C ATOM 502 O GLU B 13 -0.371 -5.099 -11.758 1.00 0.00 O ATOM 503 CB GLU B 13 -0.385 -3.496 -14.737 1.00 0.00 C ATOM 504 CG GLU B 13 0.140 -4.871 -15.164 1.00 0.00 C ATOM 505 CD GLU B 13 0.767 -4.808 -16.566 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.967 -4.464 -16.687 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.062 -5.109 -17.558 1.00 0.00 O ATOM 0 H GLU B 13 -1.454 -1.512 -13.790 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.949 -4.298 -13.486 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.034 -3.100 -15.518 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.452 -2.805 -14.638 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.881 -5.221 -14.445 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.676 -5.594 -15.158 1.00 0.00 H new ATOM 514 N ALA B 14 0.649 -3.099 -11.793 1.00 0.00 N ATOM 515 CA ALA B 14 1.570 -3.394 -10.686 1.00 0.00 C ATOM 516 C ALA B 14 0.815 -3.703 -9.381 1.00 0.00 C ATOM 517 O ALA B 14 1.109 -4.678 -8.686 1.00 0.00 O ATOM 518 CB ALA B 14 2.532 -2.208 -10.528 1.00 0.00 C ATOM 0 H ALA B 14 0.756 -2.160 -12.176 1.00 0.00 H new ATOM 0 HA ALA B 14 2.141 -4.293 -10.916 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.225 -2.408 -9.710 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.092 -2.068 -11.452 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.963 -1.305 -10.309 1.00 0.00 H new ATOM 524 N LEU B 15 -0.206 -2.903 -9.073 1.00 0.00 N ATOM 525 CA LEU B 15 -1.093 -3.084 -7.928 1.00 0.00 C ATOM 526 C LEU B 15 -1.832 -4.417 -8.012 1.00 0.00 C ATOM 527 O LEU B 15 -1.807 -5.184 -7.055 1.00 0.00 O ATOM 528 CB LEU B 15 -2.030 -1.870 -7.879 1.00 0.00 C ATOM 529 CG LEU B 15 -2.955 -1.802 -6.653 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.191 -1.754 -5.322 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.801 -0.531 -6.781 1.00 0.00 C ATOM 0 H LEU B 15 -0.445 -2.085 -9.633 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.531 -3.132 -6.996 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.425 -0.964 -7.908 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.646 -1.871 -8.778 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.562 -2.707 -6.637 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.901 -1.707 -4.496 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.577 -2.649 -5.222 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.551 -0.872 -5.301 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.471 -0.452 -5.925 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.147 0.340 -6.812 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.389 -0.576 -7.698 1.00 0.00 H new ATOM 543 N TYR B 16 -2.393 -4.765 -9.168 1.00 0.00 N ATOM 544 CA TYR B 16 -3.011 -6.080 -9.392 1.00 0.00 C ATOM 545 C TYR B 16 -2.012 -7.254 -9.325 1.00 0.00 C ATOM 546 O TYR B 16 -2.408 -8.356 -8.957 1.00 0.00 O ATOM 547 CB TYR B 16 -3.765 -6.073 -10.727 1.00 0.00 C ATOM 548 CG TYR B 16 -4.503 -7.367 -11.033 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.524 -7.827 -10.174 1.00 0.00 C ATOM 550 CD2 TYR B 16 -4.146 -8.135 -12.163 1.00 0.00 C ATOM 551 CE1 TYR B 16 -6.180 -9.045 -10.434 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.800 -9.352 -12.429 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.818 -9.815 -11.564 1.00 0.00 C ATOM 554 OH TYR B 16 -6.445 -10.999 -11.821 1.00 0.00 O ATOM 0 H TYR B 16 -2.435 -4.147 -9.979 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.710 -6.248 -8.573 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.482 -5.252 -10.722 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.056 -5.873 -11.531 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.804 -7.241 -9.311 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.368 -7.787 -12.826 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.959 -9.391 -9.771 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.524 -9.934 -13.296 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.073 -11.396 -12.637 1.00 0.00 H new ATOM 564 N LEU B 17 -0.721 -7.043 -9.606 1.00 0.00 N ATOM 565 CA LEU B 17 0.327 -8.060 -9.411 1.00 0.00 C ATOM 566 C LEU B 17 0.718 -8.248 -7.935 1.00 0.00 C ATOM 567 O LEU B 17 1.006 -9.373 -7.530 1.00 0.00 O ATOM 568 CB LEU B 17 1.552 -7.732 -10.288 1.00 0.00 C ATOM 569 CG LEU B 17 1.333 -7.973 -11.797 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.478 -7.326 -12.593 1.00 0.00 C ATOM 571 CD2 LEU B 17 1.264 -9.471 -12.136 1.00 0.00 C ATOM 0 H LEU B 17 -0.369 -6.160 -9.976 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.087 -9.017 -9.728 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.826 -6.688 -10.134 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.396 -8.335 -9.954 1.00 0.00 H new ATOM 0 HG LEU B 17 0.378 -7.522 -12.068 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.322 -7.497 -13.658 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.497 -6.254 -12.396 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.427 -7.768 -12.290 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.109 -9.595 -13.208 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.198 -9.953 -11.846 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.436 -9.929 -11.595 1.00 0.00 H new ATOM 583 N VAL B 18 0.663 -7.188 -7.122 1.00 0.00 N ATOM 584 CA VAL B 18 0.871 -7.252 -5.654 1.00 0.00 C ATOM 585 C VAL B 18 -0.376 -7.813 -4.934 1.00 0.00 C ATOM 586 O VAL B 18 -0.249 -8.596 -3.994 1.00 0.00 O ATOM 587 CB VAL B 18 1.250 -5.864 -5.080 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.369 -5.860 -3.546 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.602 -5.381 -5.634 1.00 0.00 C ATOM 0 H VAL B 18 0.471 -6.245 -7.460 1.00 0.00 H new ATOM 0 HA VAL B 18 1.702 -7.934 -5.473 1.00 0.00 H new ATOM 0 HB VAL B 18 0.439 -5.203 -5.384 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.637 -4.860 -3.204 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.415 -6.151 -3.106 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.140 -6.567 -3.239 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.840 -4.404 -5.212 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.382 -6.093 -5.363 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.543 -5.303 -6.720 1.00 0.00 H new ATOM 599 N CYS B 19 -1.575 -7.435 -5.390 1.00 0.00 N ATOM 600 CA CYS B 19 -2.874 -7.727 -4.759 1.00 0.00 C ATOM 601 C CYS B 19 -3.695 -8.811 -5.480 1.00 0.00 C ATOM 602 O CYS B 19 -4.894 -8.919 -5.234 1.00 0.00 O ATOM 603 CB CYS B 19 -3.690 -6.428 -4.702 1.00 0.00 C ATOM 604 SG CYS B 19 -2.912 -5.043 -3.834 1.00 0.00 S ATOM 0 H CYS B 19 -1.675 -6.892 -6.248 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.662 -8.120 -3.765 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.910 -6.115 -5.723 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.645 -6.642 -4.222 1.00 0.00 H new ATOM 609 N GLY B 20 -3.097 -9.589 -6.384 1.00 0.00 N ATOM 610 CA GLY B 20 -3.817 -10.491 -7.306 1.00 0.00 C ATOM 611 C GLY B 20 -4.722 -11.524 -6.625 1.00 0.00 C ATOM 612 O GLY B 20 -5.821 -11.796 -7.113 1.00 0.00 O ATOM 0 H GLY B 20 -2.084 -9.616 -6.504 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -4.424 -9.887 -7.981 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -3.086 -11.018 -7.919 1.00 0.00 H new ATOM 616 N GLU B 21 -4.304 -12.059 -5.477 1.00 0.00 N ATOM 617 CA GLU B 21 -5.083 -12.994 -4.651 1.00 0.00 C ATOM 618 C GLU B 21 -6.183 -12.305 -3.811 1.00 0.00 C ATOM 619 O GLU B 21 -7.019 -12.989 -3.215 1.00 0.00 O ATOM 620 CB GLU B 21 -4.144 -13.774 -3.710 1.00 0.00 C ATOM 621 CG GLU B 21 -2.977 -14.494 -4.410 1.00 0.00 C ATOM 622 CD GLU B 21 -1.661 -13.691 -4.370 1.00 0.00 C ATOM 623 OE1 GLU B 21 -1.650 -12.505 -4.770 1.00 0.00 O ATOM 624 OE2 GLU B 21 -0.628 -14.256 -3.936 1.00 0.00 O ATOM 0 H GLU B 21 -3.387 -11.850 -5.081 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.584 -13.668 -5.345 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -3.736 -13.083 -2.973 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -4.732 -14.512 -3.164 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -2.819 -15.463 -3.937 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -3.247 -14.687 -5.448 1.00 0.00 H new ATOM 631 N ARG B 22 -6.162 -10.966 -3.725 1.00 0.00 N ATOM 632 CA ARG B 22 -6.971 -10.141 -2.816 1.00 0.00 C ATOM 633 C ARG B 22 -8.035 -9.299 -3.539 1.00 0.00 C ATOM 634 O ARG B 22 -9.205 -9.323 -3.149 1.00 0.00 O ATOM 635 CB ARG B 22 -6.030 -9.187 -2.046 1.00 0.00 C ATOM 636 CG ARG B 22 -4.957 -9.869 -1.179 1.00 0.00 C ATOM 637 CD ARG B 22 -5.524 -10.738 -0.050 1.00 0.00 C ATOM 638 NE ARG B 22 -6.358 -9.945 0.867 1.00 0.00 N ATOM 639 CZ ARG B 22 -6.907 -10.361 2.000 1.00 0.00 C ATOM 640 NH1 ARG B 22 -6.744 -11.586 2.459 1.00 0.00 N ATOM 641 NH2 ARG B 22 -7.644 -9.515 2.684 1.00 0.00 N ATOM 0 H ARG B 22 -5.551 -10.403 -4.316 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.499 -10.823 -2.149 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.531 -8.538 -2.766 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.636 -8.546 -1.405 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -4.328 -10.488 -1.819 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.314 -9.103 -0.745 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -6.116 -11.549 -0.474 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -4.706 -11.197 0.504 1.00 0.00 H new ATOM 0 HE ARG B 22 -6.532 -8.975 0.604 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -6.177 -12.255 1.937 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -7.184 -11.865 3.336 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -7.782 -8.565 2.340 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -8.078 -9.809 3.559 1.00 0.00 H new ATOM 655 N GLY B 23 -7.632 -8.516 -4.547 1.00 0.00 N ATOM 656 CA GLY B 23 -8.316 -7.287 -4.978 1.00 0.00 C ATOM 657 C GLY B 23 -7.742 -6.051 -4.270 1.00 0.00 C ATOM 658 O GLY B 23 -7.045 -6.169 -3.256 1.00 0.00 O ATOM 0 H GLY B 23 -6.801 -8.723 -5.100 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.214 -7.171 -6.057 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.382 -7.368 -4.766 1.00 0.00 H new ATOM 662 N PHE B 24 -8.010 -4.859 -4.813 1.00 0.00 N ATOM 663 CA PHE B 24 -7.386 -3.600 -4.379 1.00 0.00 C ATOM 664 C PHE B 24 -8.333 -2.388 -4.380 1.00 0.00 C ATOM 665 O PHE B 24 -9.321 -2.328 -5.115 1.00 0.00 O ATOM 666 CB PHE B 24 -6.152 -3.331 -5.257 1.00 0.00 C ATOM 667 CG PHE B 24 -6.444 -3.187 -6.743 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.820 -1.940 -7.279 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.341 -4.303 -7.597 1.00 0.00 C ATOM 670 CE1 PHE B 24 -7.090 -1.805 -8.650 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.633 -4.173 -8.967 1.00 0.00 C ATOM 672 CZ PHE B 24 -7.002 -2.924 -9.494 1.00 0.00 C ATOM 0 H PHE B 24 -8.675 -4.737 -5.577 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.100 -3.729 -3.335 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.666 -2.420 -4.907 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.441 -4.145 -5.118 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.901 -1.081 -6.630 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.037 -5.260 -7.199 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.365 -0.842 -9.055 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.573 -5.035 -9.615 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.218 -2.824 -10.548 1.00 0.00 H new ATOM 682 N PHE B 25 -7.970 -1.396 -3.563 1.00 0.00 N ATOM 683 CA PHE B 25 -8.471 -0.022 -3.557 1.00 0.00 C ATOM 684 C PHE B 25 -7.547 0.880 -4.399 1.00 0.00 C ATOM 685 O PHE B 25 -6.384 0.547 -4.621 1.00 0.00 O ATOM 686 CB PHE B 25 -8.543 0.439 -2.092 1.00 0.00 C ATOM 687 CG PHE B 25 -9.019 1.867 -1.883 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.320 2.244 -2.273 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.166 2.816 -1.289 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.761 3.567 -2.079 1.00 0.00 C ATOM 691 CE2 PHE B 25 -8.611 4.134 -1.085 1.00 0.00 C ATOM 692 CZ PHE B 25 -9.904 4.511 -1.486 1.00 0.00 C ATOM 0 H PHE B 25 -7.268 -1.544 -2.837 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.464 0.038 -4.003 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.209 -0.232 -1.550 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.554 0.334 -1.646 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.980 1.516 -2.722 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.168 2.531 -0.989 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.756 3.856 -2.385 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.958 4.858 -0.620 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.240 5.527 -1.339 1.00 0.00 H new