USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= 1.26 K(o=1.9,f=-0.56) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.621 K(o=1.9,f=-1.6) USER MOD Single : A 8 THR OG1 : rot -89:sc= 1.24 USER MOD Single : A 9 SER OG : rot 180:sc= 0.335 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 18 ASN : amide:sc= 0.915 K(o=0.91,f=0) USER MOD Single : A 19 TYR OH : rot 30:sc= -0.0172 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS :FLIP no HD1:sc= 0.0274 F(o=-0.67,f=0.027) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.593 3.046 -5.681 1.00 0.00 N ATOM 11 CA ILE A 2 -3.300 2.333 -5.805 1.00 0.00 C ATOM 12 C ILE A 2 -2.464 2.862 -6.980 1.00 0.00 C ATOM 13 O ILE A 2 -1.249 2.972 -6.864 1.00 0.00 O ATOM 14 CB ILE A 2 -3.551 0.811 -5.875 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.263 0.037 -6.206 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.628 0.503 -6.919 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.311 -1.489 -6.036 1.00 0.00 C ATOM 0 HA ILE A 2 -2.700 2.529 -4.916 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.893 0.486 -4.892 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.991 0.256 -7.239 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.462 0.424 -5.576 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.797 -0.573 -6.960 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.555 1.006 -6.645 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.299 0.856 -7.896 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.343 -1.915 -6.300 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.544 -1.732 -4.999 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.080 -1.904 -6.687 1.00 0.00 H new ATOM 29 N VAL A 3 -3.117 3.250 -8.081 1.00 0.00 N ATOM 30 CA VAL A 3 -2.578 4.003 -9.220 1.00 0.00 C ATOM 31 C VAL A 3 -1.640 5.122 -8.798 1.00 0.00 C ATOM 32 O VAL A 3 -0.585 5.288 -9.400 1.00 0.00 O ATOM 33 CB VAL A 3 -3.749 4.634 -9.993 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.294 5.248 -11.324 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.894 3.658 -10.309 1.00 0.00 C ATOM 0 H VAL A 3 -4.105 3.031 -8.209 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.011 3.301 -9.831 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.121 5.401 -9.314 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.152 5.682 -11.837 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.555 6.026 -11.132 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.851 4.473 -11.950 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.679 4.182 -10.855 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.515 2.837 -10.918 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.302 3.262 -9.379 1.00 0.00 H new ATOM 45 N GLU A 4 -1.973 5.857 -7.739 1.00 0.00 N ATOM 46 CA GLU A 4 -1.136 6.965 -7.279 1.00 0.00 C ATOM 47 C GLU A 4 0.260 6.478 -6.831 1.00 0.00 C ATOM 48 O GLU A 4 1.264 7.147 -7.074 1.00 0.00 O ATOM 49 CB GLU A 4 -1.871 7.719 -6.158 1.00 0.00 C ATOM 50 CG GLU A 4 -1.131 8.981 -5.709 1.00 0.00 C ATOM 51 CD GLU A 4 -1.956 9.768 -4.673 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.720 10.686 -5.063 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.845 9.480 -3.455 1.00 0.00 O ATOM 0 H GLU A 4 -2.815 5.706 -7.183 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.964 7.651 -8.108 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.868 7.991 -6.503 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.000 7.055 -5.303 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.167 8.708 -5.279 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.927 9.614 -6.573 1.00 0.00 H new ATOM 60 N GLN A 5 0.329 5.272 -6.260 1.00 0.00 N ATOM 61 CA GLN A 5 1.553 4.557 -5.893 1.00 0.00 C ATOM 62 C GLN A 5 2.216 3.889 -7.111 1.00 0.00 C ATOM 63 O GLN A 5 3.411 4.068 -7.335 1.00 0.00 O ATOM 64 CB GLN A 5 1.199 3.513 -4.809 1.00 0.00 C ATOM 65 CG GLN A 5 2.241 3.392 -3.683 1.00 0.00 C ATOM 66 CD GLN A 5 3.622 2.952 -4.169 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.584 3.706 -4.154 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.769 1.718 -4.595 1.00 0.00 N ATOM 0 H GLN A 5 -0.511 4.741 -6.030 1.00 0.00 H new ATOM 0 HA GLN A 5 2.280 5.269 -5.502 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.236 3.774 -4.370 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.080 2.539 -5.284 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.332 4.354 -3.179 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.881 2.678 -2.942 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.969 1.085 -4.610 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.683 1.393 -4.911 1.00 0.00 H new ATOM 77 N CYS A 6 1.449 3.147 -7.915 1.00 0.00 N ATOM 78 CA CYS A 6 1.974 2.289 -8.987 1.00 0.00 C ATOM 79 C CYS A 6 2.374 3.037 -10.254 1.00 0.00 C ATOM 80 O CYS A 6 3.257 2.564 -10.958 1.00 0.00 O ATOM 81 CB CYS A 6 1.002 1.160 -9.323 1.00 0.00 C ATOM 82 SG CYS A 6 0.612 0.080 -7.921 1.00 0.00 S ATOM 0 H CYS A 6 0.432 3.123 -7.840 1.00 0.00 H new ATOM 0 HA CYS A 6 2.894 1.868 -8.582 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.077 1.593 -9.703 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.426 0.557 -10.126 1.00 0.00 H new ATOM 87 N CYS A 7 1.762 4.178 -10.562 1.00 0.00 N ATOM 88 CA CYS A 7 2.078 4.951 -11.762 1.00 0.00 C ATOM 89 C CYS A 7 3.260 5.917 -11.513 1.00 0.00 C ATOM 90 O CYS A 7 4.093 6.110 -12.402 1.00 0.00 O ATOM 91 CB CYS A 7 0.793 5.675 -12.198 1.00 0.00 C ATOM 92 SG CYS A 7 0.944 6.838 -13.576 1.00 0.00 S ATOM 0 H CYS A 7 1.031 4.594 -9.985 1.00 0.00 H new ATOM 0 HA CYS A 7 2.410 4.297 -12.568 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.053 4.922 -12.468 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.398 6.216 -11.338 1.00 0.00 H new ATOM 97 N THR A 8 3.372 6.493 -10.304 1.00 0.00 N ATOM 98 CA THR A 8 4.461 7.431 -9.936 1.00 0.00 C ATOM 99 C THR A 8 5.694 6.738 -9.351 1.00 0.00 C ATOM 100 O THR A 8 6.817 7.190 -9.577 1.00 0.00 O ATOM 101 CB THR A 8 4.012 8.516 -8.943 1.00 0.00 C ATOM 102 OG1 THR A 8 3.785 7.999 -7.653 1.00 0.00 O ATOM 103 CG2 THR A 8 2.754 9.236 -9.407 1.00 0.00 C ATOM 0 H THR A 8 2.710 6.324 -9.547 1.00 0.00 H new ATOM 0 HA THR A 8 4.729 7.893 -10.886 1.00 0.00 H new ATOM 0 HB THR A 8 4.837 9.227 -8.902 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.854 7.701 -7.579 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.476 9.993 -8.673 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.942 9.714 -10.368 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.941 8.517 -9.512 1.00 0.00 H new ATOM 111 N SER A 9 5.496 5.631 -8.626 1.00 0.00 N ATOM 112 CA SER A 9 6.559 4.781 -8.090 1.00 0.00 C ATOM 113 C SER A 9 6.302 3.325 -8.492 1.00 0.00 C ATOM 114 O SER A 9 5.663 3.061 -9.509 1.00 0.00 O ATOM 115 CB SER A 9 6.720 5.028 -6.582 1.00 0.00 C ATOM 116 OG SER A 9 7.844 4.359 -6.034 1.00 0.00 O ATOM 0 H SER A 9 4.563 5.294 -8.390 1.00 0.00 H new ATOM 0 HA SER A 9 7.527 5.036 -8.522 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.816 6.099 -6.402 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.819 4.698 -6.066 1.00 0.00 H new ATOM 0 HG SER A 9 7.902 4.550 -5.075 1.00 0.00 H new ATOM 122 N ILE A 10 6.845 2.373 -7.748 1.00 0.00 N ATOM 123 CA ILE A 10 6.933 0.956 -8.107 1.00 0.00 C ATOM 124 C ILE A 10 5.998 0.049 -7.292 1.00 0.00 C ATOM 125 O ILE A 10 5.787 0.252 -6.093 1.00 0.00 O ATOM 126 CB ILE A 10 8.410 0.507 -8.069 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.055 0.841 -6.702 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.158 1.158 -9.250 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.559 0.593 -6.609 1.00 0.00 C ATOM 0 H ILE A 10 7.256 2.571 -6.836 1.00 0.00 H new ATOM 0 HA ILE A 10 6.566 0.846 -9.127 1.00 0.00 H new ATOM 0 HB ILE A 10 8.474 -0.576 -8.177 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.862 1.890 -6.475 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.558 0.251 -5.931 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.203 0.848 -9.234 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.701 0.844 -10.188 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.100 2.243 -9.164 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.911 0.859 -5.612 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.766 -0.460 -6.798 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.075 1.203 -7.350 1.00 0.00 H new ATOM 141 N CYS A 11 5.455 -0.966 -7.966 1.00 0.00 N ATOM 142 CA CYS A 11 4.522 -1.968 -7.441 1.00 0.00 C ATOM 143 C CYS A 11 4.849 -3.392 -7.928 1.00 0.00 C ATOM 144 O CYS A 11 5.651 -3.590 -8.843 1.00 0.00 O ATOM 145 CB CYS A 11 3.097 -1.587 -7.859 1.00 0.00 C ATOM 146 SG CYS A 11 2.383 -0.198 -6.966 1.00 0.00 S ATOM 0 H CYS A 11 5.666 -1.121 -8.952 1.00 0.00 H new ATOM 0 HA CYS A 11 4.615 -1.976 -6.355 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.098 -1.352 -8.923 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.452 -2.455 -7.725 1.00 0.00 H new ATOM 151 N SER A 12 4.199 -4.383 -7.309 1.00 0.00 N ATOM 152 CA SER A 12 4.289 -5.824 -7.601 1.00 0.00 C ATOM 153 C SER A 12 3.006 -6.533 -7.149 1.00 0.00 C ATOM 154 O SER A 12 2.070 -5.878 -6.686 1.00 0.00 O ATOM 155 CB SER A 12 5.505 -6.414 -6.881 1.00 0.00 C ATOM 156 OG SER A 12 5.343 -6.349 -5.475 1.00 0.00 O ATOM 0 H SER A 12 3.555 -4.192 -6.542 1.00 0.00 H new ATOM 0 HA SER A 12 4.404 -5.970 -8.675 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.646 -7.451 -7.187 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.404 -5.871 -7.173 1.00 0.00 H new ATOM 0 HG SER A 12 6.131 -6.733 -5.037 1.00 0.00 H new ATOM 162 N LEU A 13 2.958 -7.871 -7.205 1.00 0.00 N ATOM 163 CA LEU A 13 1.839 -8.666 -6.686 1.00 0.00 C ATOM 164 C LEU A 13 1.498 -8.289 -5.233 1.00 0.00 C ATOM 165 O LEU A 13 0.327 -8.257 -4.852 1.00 0.00 O ATOM 166 CB LEU A 13 2.136 -10.188 -6.757 1.00 0.00 C ATOM 167 CG LEU A 13 3.266 -10.743 -7.654 1.00 0.00 C ATOM 168 CD1 LEU A 13 3.373 -12.252 -7.418 1.00 0.00 C ATOM 169 CD2 LEU A 13 3.074 -10.535 -9.158 1.00 0.00 C ATOM 0 H LEU A 13 3.702 -8.436 -7.615 1.00 0.00 H new ATOM 0 HA LEU A 13 0.983 -8.440 -7.322 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.346 -10.519 -5.740 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.213 -10.678 -7.068 1.00 0.00 H new ATOM 0 HG LEU A 13 4.159 -10.186 -7.372 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.166 -12.663 -8.043 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.603 -12.441 -6.369 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.426 -12.728 -7.674 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.922 -10.961 -9.695 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.156 -11.028 -9.479 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.007 -9.468 -9.372 1.00 0.00 H new ATOM 181 N TYR A 14 2.522 -7.920 -4.461 1.00 0.00 N ATOM 182 CA TYR A 14 2.434 -7.481 -3.070 1.00 0.00 C ATOM 183 C TYR A 14 1.593 -6.206 -2.872 1.00 0.00 C ATOM 184 O TYR A 14 1.139 -5.943 -1.754 1.00 0.00 O ATOM 185 CB TYR A 14 3.867 -7.292 -2.542 1.00 0.00 C ATOM 186 CG TYR A 14 4.109 -7.977 -1.216 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.950 -7.276 -0.006 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.479 -9.336 -1.205 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.162 -7.937 1.222 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.693 -9.997 0.019 1.00 0.00 C ATOM 191 CZ TYR A 14 4.535 -9.300 1.236 1.00 0.00 C ATOM 192 OH TYR A 14 4.743 -9.948 2.414 1.00 0.00 O ATOM 0 H TYR A 14 3.481 -7.920 -4.807 1.00 0.00 H new ATOM 0 HA TYR A 14 1.908 -8.249 -2.503 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.572 -7.679 -3.277 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.070 -6.226 -2.435 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.666 -6.234 -0.018 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.598 -9.871 -2.136 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.039 -7.401 2.152 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.978 -11.039 0.027 1.00 0.00 H new ATOM 0 HH TYR A 14 4.992 -10.879 2.236 1.00 0.00 H new ATOM 202 N GLN A 15 1.354 -5.420 -3.936 1.00 0.00 N ATOM 203 CA GLN A 15 0.437 -4.271 -3.925 1.00 0.00 C ATOM 204 C GLN A 15 -0.834 -4.553 -4.739 1.00 0.00 C ATOM 205 O GLN A 15 -1.940 -4.340 -4.249 1.00 0.00 O ATOM 206 CB GLN A 15 1.153 -3.004 -4.412 1.00 0.00 C ATOM 207 CG GLN A 15 2.432 -2.731 -3.595 1.00 0.00 C ATOM 208 CD GLN A 15 2.708 -1.260 -3.295 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.022 -0.337 -3.716 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.728 -0.973 -2.518 1.00 0.00 N ATOM 0 H GLN A 15 1.800 -5.569 -4.841 1.00 0.00 H new ATOM 0 HA GLN A 15 0.121 -4.103 -2.895 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.409 -3.111 -5.466 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.480 -2.151 -4.333 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.364 -3.271 -2.651 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.285 -3.141 -4.136 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.317 -1.721 -2.152 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.931 -0.002 -2.280 1.00 0.00 H new ATOM 219 N LEU A 16 -0.692 -5.086 -5.954 1.00 0.00 N ATOM 220 CA LEU A 16 -1.782 -5.304 -6.919 1.00 0.00 C ATOM 221 C LEU A 16 -2.815 -6.338 -6.462 1.00 0.00 C ATOM 222 O LEU A 16 -3.972 -6.234 -6.864 1.00 0.00 O ATOM 223 CB LEU A 16 -1.169 -5.772 -8.241 1.00 0.00 C ATOM 224 CG LEU A 16 -0.590 -4.737 -9.204 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.707 -3.950 -9.858 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.338 -3.712 -8.574 1.00 0.00 C ATOM 0 H LEU A 16 0.215 -5.390 -6.310 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.312 -4.357 -7.022 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.374 -6.478 -8.002 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.937 -6.327 -8.780 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.009 -5.331 -9.909 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.282 -3.215 -10.542 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.355 -4.629 -10.412 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.289 -3.438 -9.091 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.694 -3.024 -9.341 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.202 -3.154 -7.809 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.188 -4.221 -8.120 1.00 0.00 H new ATOM 238 N GLU A 17 -2.463 -7.319 -5.622 1.00 0.00 N ATOM 239 CA GLU A 17 -3.427 -8.358 -5.210 1.00 0.00 C ATOM 240 C GLU A 17 -4.490 -7.820 -4.232 1.00 0.00 C ATOM 241 O GLU A 17 -5.478 -8.489 -3.929 1.00 0.00 O ATOM 242 CB GLU A 17 -2.703 -9.624 -4.721 1.00 0.00 C ATOM 243 CG GLU A 17 -3.503 -10.892 -5.077 1.00 0.00 C ATOM 244 CD GLU A 17 -2.892 -12.204 -4.544 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.753 -12.224 -4.019 1.00 0.00 O ATOM 246 OE2 GLU A 17 -3.581 -13.249 -4.656 1.00 0.00 O ATOM 0 H GLU A 17 -1.532 -7.419 -5.217 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.995 -8.659 -6.090 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.712 -9.677 -5.171 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.560 -9.571 -3.642 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.514 -10.791 -4.683 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.588 -10.960 -6.162 1.00 0.00 H new ATOM 253 N ASN A 18 -4.330 -6.559 -3.817 1.00 0.00 N ATOM 254 CA ASN A 18 -5.350 -5.795 -3.102 1.00 0.00 C ATOM 255 C ASN A 18 -6.502 -5.356 -4.026 1.00 0.00 C ATOM 256 O ASN A 18 -7.574 -5.018 -3.516 1.00 0.00 O ATOM 257 CB ASN A 18 -4.719 -4.558 -2.445 1.00 0.00 C ATOM 258 CG ASN A 18 -3.810 -4.912 -1.283 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.251 -5.200 -0.178 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.514 -4.912 -1.496 1.00 0.00 N ATOM 0 H ASN A 18 -3.470 -6.033 -3.973 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.767 -6.451 -2.338 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.149 -4.006 -3.192 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.510 -3.895 -2.094 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.873 -5.152 -0.740 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.149 -4.672 -2.418 1.00 0.00 H new ATOM 267 N TYR A 19 -6.318 -5.348 -5.356 1.00 0.00 N ATOM 268 CA TYR A 19 -7.409 -4.978 -6.261 1.00 0.00 C ATOM 269 C TYR A 19 -8.377 -6.136 -6.517 1.00 0.00 C ATOM 270 O TYR A 19 -9.558 -5.911 -6.802 1.00 0.00 O ATOM 271 CB TYR A 19 -6.835 -4.604 -7.614 1.00 0.00 C ATOM 272 CG TYR A 19 -6.318 -3.220 -7.846 1.00 0.00 C ATOM 273 CD1 TYR A 19 -7.224 -2.159 -8.000 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.999 -3.100 -8.284 1.00 0.00 C ATOM 275 CE1 TYR A 19 -6.843 -1.026 -8.743 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.651 -2.038 -9.125 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.587 -1.012 -9.393 1.00 0.00 C ATOM 278 OH TYR A 19 -5.273 -0.004 -10.247 1.00 0.00 O ATOM 0 H TYR A 19 -5.441 -5.589 -5.818 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.940 -4.154 -5.784 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.018 -5.295 -7.823 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.609 -4.791 -8.358 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -8.205 -2.212 -7.552 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.254 -3.820 -7.977 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.504 -0.175 -8.816 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.668 -2.001 -9.570 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.733 0.815 -9.969 1.00 0.00 H new ATOM 288 N CYS A 20 -7.865 -7.367 -6.498 1.00 0.00 N ATOM 289 CA CYS A 20 -8.615 -8.529 -6.931 1.00 0.00 C ATOM 290 C CYS A 20 -9.852 -8.794 -6.070 1.00 0.00 C ATOM 291 O CYS A 20 -9.866 -8.590 -4.850 1.00 0.00 O ATOM 292 CB CYS A 20 -7.750 -9.785 -6.977 1.00 0.00 C ATOM 293 SG CYS A 20 -6.128 -9.612 -7.743 1.00 0.00 S ATOM 0 H CYS A 20 -6.919 -7.578 -6.181 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.950 -8.293 -7.941 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.610 -10.141 -5.956 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.300 -10.559 -7.512 1.00 0.00 H new ATOM 385 N GLN B 4 7.952 -2.619 -10.631 1.00 0.00 N ATOM 386 CA GLN B 4 7.862 -1.761 -11.822 1.00 0.00 C ATOM 387 C GLN B 4 6.790 -0.669 -11.701 1.00 0.00 C ATOM 388 O GLN B 4 5.979 -0.696 -10.776 1.00 0.00 O ATOM 389 CB GLN B 4 7.617 -2.698 -13.022 1.00 0.00 C ATOM 390 CG GLN B 4 8.076 -2.156 -14.384 1.00 0.00 C ATOM 391 CD GLN B 4 8.223 -3.289 -15.400 1.00 0.00 C ATOM 392 OE1 GLN B 4 9.292 -3.542 -15.943 1.00 0.00 O ATOM 393 NE2 GLN B 4 7.176 -4.039 -15.675 1.00 0.00 N ATOM 0 HA GLN B 4 8.789 -1.202 -11.951 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.128 -3.642 -12.835 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.551 -2.918 -13.078 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.356 -1.425 -14.750 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.028 -1.637 -14.271 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.278 -3.843 -15.232 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.263 -4.816 -16.331 1.00 0.00 H new ATOM 402 N HIS B 5 6.805 0.295 -12.625 1.00 0.00 N ATOM 403 CA HIS B 5 6.007 1.533 -12.614 1.00 0.00 C ATOM 404 C HIS B 5 4.999 1.613 -13.775 1.00 0.00 C ATOM 405 O HIS B 5 5.373 1.711 -14.946 1.00 0.00 O ATOM 406 CB HIS B 5 6.935 2.750 -12.608 1.00 0.00 C ATOM 407 CG HIS B 5 8.252 2.617 -13.354 1.00 0.00 C ATOM 408 ND1 HIS B 5 8.470 2.076 -14.597 1.00 0.00 N flip ATOM 409 CD2 HIS B 5 9.485 2.977 -12.857 1.00 0.00 C flip ATOM 410 CE1 HIS B 5 9.847 2.107 -14.853 1.00 0.00 C flip ATOM 411 NE2 HIS B 5 10.422 2.666 -13.772 1.00 0.00 N flip ATOM 0 H HIS B 5 7.405 0.234 -13.447 1.00 0.00 H new ATOM 0 HA HIS B 5 5.412 1.525 -11.701 1.00 0.00 H new ATOM 0 HB2 HIS B 5 6.390 3.594 -13.031 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.157 3.002 -11.571 1.00 0.00 H new ATOM 0 HD2 HIS B 5 9.669 3.432 -11.895 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.348 1.753 -15.742 1.00 0.00 H new ATOM 0 HE2 HIS B 5 11.423 2.830 -13.662 1.00 0.00 H new ATOM 419 N LEU B 6 3.711 1.573 -13.446 1.00 0.00 N ATOM 420 CA LEU B 6 2.608 1.358 -14.372 1.00 0.00 C ATOM 421 C LEU B 6 1.404 2.279 -14.155 1.00 0.00 C ATOM 422 O LEU B 6 0.921 2.450 -13.041 1.00 0.00 O ATOM 423 CB LEU B 6 2.110 -0.074 -14.197 1.00 0.00 C ATOM 424 CG LEU B 6 3.106 -1.223 -14.209 1.00 0.00 C ATOM 425 CD1 LEU B 6 4.284 -1.191 -15.181 1.00 0.00 C ATOM 426 CD2 LEU B 6 3.555 -1.607 -12.798 1.00 0.00 C ATOM 0 H LEU B 6 3.396 1.695 -12.484 1.00 0.00 H new ATOM 0 HA LEU B 6 3.003 1.569 -15.366 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.572 -0.119 -13.250 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.383 -0.265 -14.986 1.00 0.00 H new ATOM 0 HG LEU B 6 2.493 -2.009 -14.649 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.888 -2.089 -15.050 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.910 -1.151 -16.204 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.895 -0.310 -14.983 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.266 -2.431 -12.854 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.031 -0.750 -12.322 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.689 -1.914 -12.211 1.00 0.00 H new ATOM 438 N CYS B 7 0.845 2.774 -15.253 1.00 0.00 N ATOM 439 CA CYS B 7 -0.290 3.683 -15.292 1.00 0.00 C ATOM 440 C CYS B 7 -1.407 3.055 -16.142 1.00 0.00 C ATOM 441 O CYS B 7 -1.144 2.609 -17.264 1.00 0.00 O ATOM 442 CB CYS B 7 0.201 5.009 -15.892 1.00 0.00 C ATOM 443 SG CYS B 7 1.670 5.743 -15.123 1.00 0.00 S ATOM 0 H CYS B 7 1.189 2.540 -16.184 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.695 3.868 -14.297 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.412 4.849 -16.949 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.612 5.732 -15.835 1.00 0.00 H new ATOM 448 N GLY B 8 -2.637 3.004 -15.624 1.00 0.00 N ATOM 449 CA GLY B 8 -3.824 2.579 -16.386 1.00 0.00 C ATOM 450 C GLY B 8 -3.694 1.157 -16.946 1.00 0.00 C ATOM 451 O GLY B 8 -3.610 0.191 -16.186 1.00 0.00 O ATOM 0 H GLY B 8 -2.843 3.257 -14.658 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.702 2.632 -15.742 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.990 3.275 -17.209 1.00 0.00 H new ATOM 455 N SER B 9 -3.638 1.017 -18.271 1.00 0.00 N ATOM 456 CA SER B 9 -3.530 -0.275 -18.972 1.00 0.00 C ATOM 457 C SER B 9 -2.298 -1.101 -18.576 1.00 0.00 C ATOM 458 O SER B 9 -2.413 -2.318 -18.433 1.00 0.00 O ATOM 459 CB SER B 9 -3.475 -0.027 -20.485 1.00 0.00 C ATOM 460 OG SER B 9 -4.608 0.715 -20.913 1.00 0.00 O ATOM 0 H SER B 9 -3.667 1.814 -18.907 1.00 0.00 H new ATOM 0 HA SER B 9 -4.409 -0.850 -18.682 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.563 0.514 -20.737 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.437 -0.979 -21.014 1.00 0.00 H new ATOM 0 HG SER B 9 -4.555 0.865 -21.880 1.00 0.00 H new ATOM 466 N HIS B 10 -1.142 -0.477 -18.320 1.00 0.00 N ATOM 467 CA HIS B 10 0.039 -1.186 -17.794 1.00 0.00 C ATOM 468 C HIS B 10 -0.189 -1.671 -16.360 1.00 0.00 C ATOM 469 O HIS B 10 0.326 -2.707 -15.953 1.00 0.00 O ATOM 470 CB HIS B 10 1.268 -0.269 -17.793 1.00 0.00 C ATOM 471 CG HIS B 10 1.670 0.215 -19.161 1.00 0.00 C ATOM 472 ND1 HIS B 10 2.418 -0.459 -20.102 1.00 0.00 N ATOM 473 CD2 HIS B 10 1.331 1.423 -19.697 1.00 0.00 C ATOM 474 CE1 HIS B 10 2.524 0.330 -21.188 1.00 0.00 C ATOM 475 NE2 HIS B 10 1.875 1.494 -20.989 1.00 0.00 N ATOM 0 H HIS B 10 -0.995 0.521 -18.468 1.00 0.00 H new ATOM 0 HA HIS B 10 0.206 -2.043 -18.447 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.065 0.594 -17.158 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.107 -0.803 -17.346 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.746 2.191 -19.212 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.054 0.067 -22.091 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.795 2.271 -21.645 1.00 0.00 H new ATOM 483 N LEU B 11 -0.950 -0.905 -15.577 1.00 0.00 N ATOM 484 CA LEU B 11 -1.228 -1.202 -14.179 1.00 0.00 C ATOM 485 C LEU B 11 -2.178 -2.400 -14.121 1.00 0.00 C ATOM 486 O LEU B 11 -1.909 -3.362 -13.408 1.00 0.00 O ATOM 487 CB LEU B 11 -1.770 0.071 -13.502 1.00 0.00 C ATOM 488 CG LEU B 11 -1.366 0.264 -12.028 1.00 0.00 C ATOM 489 CD1 LEU B 11 -2.263 1.319 -11.416 1.00 0.00 C ATOM 490 CD2 LEU B 11 -1.497 -0.997 -11.197 1.00 0.00 C ATOM 0 H LEU B 11 -1.396 -0.048 -15.906 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.332 -1.485 -13.626 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.429 0.936 -14.070 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.858 0.058 -13.563 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.315 0.555 -12.023 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.990 1.468 -10.371 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.145 2.257 -11.959 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.301 0.993 -11.476 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.196 -0.789 -10.170 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.533 -1.335 -11.210 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.856 -1.775 -11.612 1.00 0.00 H new ATOM 502 N VAL B 12 -3.203 -2.418 -14.982 1.00 0.00 N ATOM 503 CA VAL B 12 -4.043 -3.602 -15.228 1.00 0.00 C ATOM 504 C VAL B 12 -3.197 -4.761 -15.760 1.00 0.00 C ATOM 505 O VAL B 12 -3.461 -5.892 -15.395 1.00 0.00 O ATOM 506 CB VAL B 12 -5.213 -3.303 -16.193 1.00 0.00 C ATOM 507 CG1 VAL B 12 -6.003 -4.553 -16.591 1.00 0.00 C ATOM 508 CG2 VAL B 12 -6.189 -2.323 -15.532 1.00 0.00 C ATOM 0 H VAL B 12 -3.477 -1.605 -15.534 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.479 -3.888 -14.271 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.765 -2.884 -17.094 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.809 -4.273 -17.269 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.339 -5.260 -17.089 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.424 -5.017 -15.699 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.013 -2.114 -16.214 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.580 -2.763 -14.615 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.669 -1.395 -15.296 1.00 0.00 H new ATOM 518 N GLU B 13 -2.131 -4.545 -16.533 1.00 0.00 N ATOM 519 CA GLU B 13 -1.277 -5.645 -17.019 1.00 0.00 C ATOM 520 C GLU B 13 -0.545 -6.354 -15.861 1.00 0.00 C ATOM 521 O GLU B 13 -0.229 -7.541 -15.964 1.00 0.00 O ATOM 522 CB GLU B 13 -0.292 -5.127 -18.080 1.00 0.00 C ATOM 523 CG GLU B 13 0.291 -6.207 -19.001 1.00 0.00 C ATOM 524 CD GLU B 13 -0.754 -6.751 -19.996 1.00 0.00 C ATOM 525 OE1 GLU B 13 -0.934 -6.151 -21.083 1.00 0.00 O ATOM 526 OE2 GLU B 13 -1.386 -7.798 -19.716 1.00 0.00 O ATOM 0 H GLU B 13 -1.833 -3.619 -16.840 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.919 -6.391 -17.486 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.799 -4.382 -18.693 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.529 -4.618 -17.575 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.135 -5.794 -19.553 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.676 -7.028 -18.397 1.00 0.00 H new ATOM 533 N ALA B 14 -0.339 -5.670 -14.724 1.00 0.00 N ATOM 534 CA ALA B 14 0.114 -6.292 -13.489 1.00 0.00 C ATOM 535 C ALA B 14 -1.084 -6.874 -12.734 1.00 0.00 C ATOM 536 O ALA B 14 -1.103 -8.057 -12.428 1.00 0.00 O ATOM 537 CB ALA B 14 0.889 -5.258 -12.671 1.00 0.00 C ATOM 0 H ALA B 14 -0.486 -4.664 -14.645 1.00 0.00 H new ATOM 0 HA ALA B 14 0.788 -7.123 -13.695 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.234 -5.713 -11.742 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.748 -4.909 -13.245 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.239 -4.414 -12.442 1.00 0.00 H new ATOM 543 N LEU B 15 -2.133 -6.092 -12.503 1.00 0.00 N ATOM 544 CA LEU B 15 -3.369 -6.469 -11.827 1.00 0.00 C ATOM 545 C LEU B 15 -3.947 -7.802 -12.337 1.00 0.00 C ATOM 546 O LEU B 15 -4.173 -8.732 -11.581 1.00 0.00 O ATOM 547 CB LEU B 15 -4.353 -5.315 -12.095 1.00 0.00 C ATOM 548 CG LEU B 15 -5.334 -5.051 -10.973 1.00 0.00 C ATOM 549 CD1 LEU B 15 -6.287 -3.941 -11.410 1.00 0.00 C ATOM 550 CD2 LEU B 15 -6.078 -6.304 -10.597 1.00 0.00 C ATOM 0 H LEU B 15 -2.143 -5.117 -12.802 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.186 -6.625 -10.764 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.783 -4.405 -12.283 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.912 -5.535 -13.005 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.795 -4.730 -10.082 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -7.001 -3.739 -10.611 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -5.718 -3.037 -11.625 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.824 -4.254 -12.306 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -6.776 -6.084 -9.789 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.629 -6.673 -11.462 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -5.369 -7.063 -10.268 1.00 0.00 H new ATOM 562 N TYR B 16 -4.103 -7.909 -13.647 1.00 0.00 N ATOM 563 CA TYR B 16 -4.664 -9.045 -14.384 1.00 0.00 C ATOM 564 C TYR B 16 -3.812 -10.304 -14.202 1.00 0.00 C ATOM 565 O TYR B 16 -4.349 -11.407 -14.091 1.00 0.00 O ATOM 566 CB TYR B 16 -4.750 -8.583 -15.856 1.00 0.00 C ATOM 567 CG TYR B 16 -5.648 -9.358 -16.800 1.00 0.00 C ATOM 568 CD1 TYR B 16 -5.502 -10.746 -16.990 1.00 0.00 C ATOM 569 CD2 TYR B 16 -6.617 -8.650 -17.543 1.00 0.00 C ATOM 570 CE1 TYR B 16 -6.369 -11.444 -17.845 1.00 0.00 C ATOM 571 CE2 TYR B 16 -7.482 -9.346 -18.412 1.00 0.00 C ATOM 572 CZ TYR B 16 -7.375 -10.746 -18.553 1.00 0.00 C ATOM 573 OH TYR B 16 -8.233 -11.408 -19.375 1.00 0.00 O ATOM 0 H TYR B 16 -3.823 -7.154 -14.273 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.650 -9.326 -14.015 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -5.081 -7.544 -15.860 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.741 -8.598 -16.269 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -4.716 -11.278 -16.474 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -6.696 -7.577 -17.446 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.268 -12.513 -17.962 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -8.230 -8.805 -18.972 1.00 0.00 H new ATOM 0 HH TYR B 16 -8.858 -10.770 -19.778 1.00 0.00 H new ATOM 583 N LEU B 17 -2.495 -10.143 -14.063 1.00 0.00 N ATOM 584 CA LEU B 17 -1.539 -11.224 -13.849 1.00 0.00 C ATOM 585 C LEU B 17 -1.534 -11.671 -12.384 1.00 0.00 C ATOM 586 O LEU B 17 -1.499 -12.859 -12.067 1.00 0.00 O ATOM 587 CB LEU B 17 -0.159 -10.664 -14.227 1.00 0.00 C ATOM 588 CG LEU B 17 1.012 -11.633 -14.010 1.00 0.00 C ATOM 589 CD1 LEU B 17 0.879 -12.924 -14.821 1.00 0.00 C ATOM 590 CD2 LEU B 17 2.329 -10.959 -14.400 1.00 0.00 C ATOM 0 H LEU B 17 -2.053 -9.225 -14.098 1.00 0.00 H new ATOM 0 HA LEU B 17 -1.802 -12.093 -14.451 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.178 -10.368 -15.276 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.023 -9.761 -13.644 1.00 0.00 H new ATOM 0 HG LEU B 17 0.999 -11.894 -12.952 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.737 -13.567 -14.625 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.036 -13.442 -14.533 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.841 -12.684 -15.884 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.154 -11.654 -14.243 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.293 -10.670 -15.450 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.480 -10.072 -13.785 1.00 0.00 H new ATOM 602 N VAL B 18 -1.603 -10.677 -11.504 1.00 0.00 N ATOM 603 CA VAL B 18 -1.605 -10.772 -10.046 1.00 0.00 C ATOM 604 C VAL B 18 -2.884 -11.443 -9.545 1.00 0.00 C ATOM 605 O VAL B 18 -2.854 -12.286 -8.648 1.00 0.00 O ATOM 606 CB VAL B 18 -1.432 -9.341 -9.493 1.00 0.00 C ATOM 607 CG1 VAL B 18 -1.659 -9.353 -7.989 1.00 0.00 C ATOM 608 CG2 VAL B 18 0.018 -8.912 -9.761 1.00 0.00 C ATOM 0 H VAL B 18 -1.664 -9.708 -11.815 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.786 -11.398 -9.693 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.140 -8.661 -9.966 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.538 -8.344 -7.595 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.668 -9.707 -7.776 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.934 -10.017 -7.517 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.175 -7.902 -9.382 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.699 -9.598 -9.258 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.211 -8.930 -10.834 1.00 0.00 H new ATOM 618 N CYS B 19 -3.995 -11.128 -10.200 1.00 0.00 N ATOM 619 CA CYS B 19 -5.279 -11.800 -10.010 1.00 0.00 C ATOM 620 C CYS B 19 -5.319 -13.145 -10.733 1.00 0.00 C ATOM 621 O CYS B 19 -6.021 -14.055 -10.294 1.00 0.00 O ATOM 622 CB CYS B 19 -6.393 -10.898 -10.544 1.00 0.00 C ATOM 623 SG CYS B 19 -6.600 -9.325 -9.688 1.00 0.00 S ATOM 0 H CYS B 19 -4.031 -10.382 -10.894 1.00 0.00 H new ATOM 0 HA CYS B 19 -5.418 -11.989 -8.945 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.198 -10.695 -11.597 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.334 -11.445 -10.494 1.00 0.00 H new ATOM 674 N GLY B 23 -10.677 -11.917 -11.392 1.00 0.00 N ATOM 675 CA GLY B 23 -11.473 -10.688 -11.368 1.00 0.00 C ATOM 676 C GLY B 23 -10.990 -9.655 -10.345 1.00 0.00 C ATOM 677 O GLY B 23 -10.299 -9.979 -9.380 1.00 0.00 O ATOM 0 HA2 GLY B 23 -11.457 -10.237 -12.360 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.510 -10.943 -11.150 1.00 0.00 H new ATOM 681 N PHE B 24 -11.318 -8.396 -10.622 1.00 0.00 N ATOM 682 CA PHE B 24 -10.835 -7.163 -9.987 1.00 0.00 C ATOM 683 C PHE B 24 -11.655 -5.928 -10.404 1.00 0.00 C ATOM 684 O PHE B 24 -12.428 -5.982 -11.363 1.00 0.00 O ATOM 685 CB PHE B 24 -9.375 -6.941 -10.410 1.00 0.00 C ATOM 686 CG PHE B 24 -9.055 -6.980 -11.898 1.00 0.00 C ATOM 687 CD1 PHE B 24 -8.875 -5.784 -12.616 1.00 0.00 C ATOM 688 CD2 PHE B 24 -8.797 -8.210 -12.539 1.00 0.00 C ATOM 689 CE1 PHE B 24 -8.444 -5.811 -13.955 1.00 0.00 C ATOM 690 CE2 PHE B 24 -8.424 -8.245 -13.895 1.00 0.00 C ATOM 691 CZ PHE B 24 -8.244 -7.042 -14.600 1.00 0.00 C ATOM 0 H PHE B 24 -11.988 -8.189 -11.362 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.933 -7.281 -8.908 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -9.058 -5.972 -10.024 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.764 -7.696 -9.916 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -9.069 -4.837 -12.135 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.887 -9.132 -11.984 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -8.267 -4.887 -14.485 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -8.277 -9.192 -14.392 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.951 -7.065 -15.639 1.00 0.00 H new