USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 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= -0.183 X(o=0.28,f=0.35) USER MOD Set 1.2: A 8 THR OG1 : rot 74:sc= 0.241 USER MOD Set 1.3: A 9 SER OG : rot 180:sc= 0.226 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0624 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 18 ASN : amide:sc= 0.88 K(o=0.88,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0323 USER MOD Single : B 4 GLN : amide:sc= -0.305 X(o=-0.3,f=-0.71) USER MOD Single : B 5 HIS : no HD1:sc= -0.207 X(o=-0.21,f=-0.2) 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 -4.503 2.883 -5.635 1.00 0.00 N ATOM 11 CA ILE A 2 -3.196 2.206 -5.816 1.00 0.00 C ATOM 12 C ILE A 2 -2.424 2.767 -7.018 1.00 0.00 C ATOM 13 O ILE A 2 -1.205 2.898 -6.965 1.00 0.00 O ATOM 14 CB ILE A 2 -3.400 0.680 -5.901 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.087 -0.060 -6.231 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.472 0.356 -6.943 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.143 -1.586 -6.089 1.00 0.00 C ATOM 0 HA ILE A 2 -2.574 2.410 -4.944 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.729 0.332 -4.922 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.799 0.183 -7.254 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.301 0.321 -5.579 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.611 -0.724 -6.998 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.412 0.829 -6.658 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.158 0.732 -7.917 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.172 -2.011 -6.343 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.395 -1.847 -5.061 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.901 -1.986 -6.762 1.00 0.00 H new ATOM 29 N VAL A 3 -3.137 3.167 -8.072 1.00 0.00 N ATOM 30 CA VAL A 3 -2.671 3.953 -9.222 1.00 0.00 C ATOM 31 C VAL A 3 -1.769 5.105 -8.815 1.00 0.00 C ATOM 32 O VAL A 3 -0.752 5.335 -9.462 1.00 0.00 O ATOM 33 CB VAL A 3 -3.882 4.546 -9.962 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.490 5.118 -11.332 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.019 3.540 -10.197 1.00 0.00 C ATOM 0 H VAL A 3 -4.127 2.935 -8.153 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.102 3.274 -9.857 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.238 5.333 -9.297 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.374 5.527 -11.822 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.751 5.908 -11.199 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.067 4.326 -11.949 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.837 4.032 -10.724 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.650 2.707 -10.796 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.378 3.166 -9.238 1.00 0.00 H new ATOM 45 N GLU A 4 -2.088 5.801 -7.727 1.00 0.00 N ATOM 46 CA GLU A 4 -1.275 6.934 -7.293 1.00 0.00 C ATOM 47 C GLU A 4 0.135 6.503 -6.842 1.00 0.00 C ATOM 48 O GLU A 4 1.091 7.253 -7.018 1.00 0.00 O ATOM 49 CB GLU A 4 -2.016 7.715 -6.200 1.00 0.00 C ATOM 50 CG GLU A 4 -1.244 8.976 -5.806 1.00 0.00 C ATOM 51 CD GLU A 4 -2.092 9.889 -4.896 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.769 10.810 -5.416 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.086 9.692 -3.656 1.00 0.00 O ATOM 0 H GLU A 4 -2.895 5.604 -7.135 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.124 7.594 -8.148 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.010 7.989 -6.554 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.153 7.080 -5.325 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.325 8.697 -5.290 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.953 9.522 -6.703 1.00 0.00 H new ATOM 60 N GLN A 5 0.276 5.273 -6.327 1.00 0.00 N ATOM 61 CA GLN A 5 1.561 4.646 -6.013 1.00 0.00 C ATOM 62 C GLN A 5 2.214 4.011 -7.243 1.00 0.00 C ATOM 63 O GLN A 5 3.362 4.312 -7.547 1.00 0.00 O ATOM 64 CB GLN A 5 1.363 3.574 -4.930 1.00 0.00 C ATOM 65 CG GLN A 5 2.678 3.131 -4.263 1.00 0.00 C ATOM 66 CD GLN A 5 3.351 4.240 -3.451 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.098 4.414 -2.267 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.230 5.031 -4.034 1.00 0.00 N ATOM 0 H GLN A 5 -0.522 4.675 -6.113 1.00 0.00 H new ATOM 0 HA GLN A 5 2.226 5.431 -5.654 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.688 3.960 -4.166 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.878 2.705 -5.374 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.477 2.283 -3.609 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.368 2.784 -5.032 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.456 4.903 -5.020 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.684 5.771 -3.499 1.00 0.00 H new ATOM 77 N CYS A 6 1.492 3.128 -7.936 1.00 0.00 N ATOM 78 CA CYS A 6 1.994 2.347 -9.068 1.00 0.00 C ATOM 79 C CYS A 6 2.392 3.218 -10.263 1.00 0.00 C ATOM 80 O CYS A 6 3.375 2.924 -10.929 1.00 0.00 O ATOM 81 CB CYS A 6 0.916 1.357 -9.527 1.00 0.00 C ATOM 82 SG CYS A 6 0.769 -0.161 -8.577 1.00 0.00 S ATOM 0 H CYS A 6 0.515 2.931 -7.719 1.00 0.00 H new ATOM 0 HA CYS A 6 2.887 1.828 -8.720 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.047 1.867 -9.507 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.115 1.092 -10.565 1.00 0.00 H new ATOM 87 N CYS A 7 1.655 4.279 -10.589 1.00 0.00 N ATOM 88 CA CYS A 7 1.938 5.054 -11.796 1.00 0.00 C ATOM 89 C CYS A 7 3.175 5.957 -11.614 1.00 0.00 C ATOM 90 O CYS A 7 3.918 6.183 -12.575 1.00 0.00 O ATOM 91 CB CYS A 7 0.660 5.822 -12.174 1.00 0.00 C ATOM 92 SG CYS A 7 0.757 6.938 -13.603 1.00 0.00 S ATOM 0 H CYS A 7 0.865 4.619 -10.040 1.00 0.00 H new ATOM 0 HA CYS A 7 2.202 4.396 -12.624 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.128 5.094 -12.367 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.349 6.407 -11.309 1.00 0.00 H new ATOM 97 N THR A 8 3.462 6.415 -10.386 1.00 0.00 N ATOM 98 CA THR A 8 4.671 7.202 -10.067 1.00 0.00 C ATOM 99 C THR A 8 5.861 6.356 -9.613 1.00 0.00 C ATOM 100 O THR A 8 7.008 6.725 -9.874 1.00 0.00 O ATOM 101 CB THR A 8 4.391 8.252 -8.981 1.00 0.00 C ATOM 102 OG1 THR A 8 4.043 7.661 -7.748 1.00 0.00 O ATOM 103 CG2 THR A 8 3.230 9.150 -9.392 1.00 0.00 C ATOM 0 H THR A 8 2.860 6.251 -9.579 1.00 0.00 H new ATOM 0 HA THR A 8 4.937 7.683 -11.008 1.00 0.00 H new ATOM 0 HB THR A 8 5.312 8.824 -8.867 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.842 7.272 -7.335 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.046 9.887 -8.611 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.477 9.661 -10.322 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.335 8.544 -9.537 1.00 0.00 H new ATOM 111 N SER A 9 5.601 5.239 -8.927 1.00 0.00 N ATOM 112 CA SER A 9 6.608 4.421 -8.239 1.00 0.00 C ATOM 113 C SER A 9 6.338 2.925 -8.413 1.00 0.00 C ATOM 114 O SER A 9 5.320 2.503 -8.953 1.00 0.00 O ATOM 115 CB SER A 9 6.688 4.734 -6.730 1.00 0.00 C ATOM 116 OG SER A 9 6.320 6.065 -6.389 1.00 0.00 O ATOM 0 H SER A 9 4.656 4.867 -8.831 1.00 0.00 H new ATOM 0 HA SER A 9 7.560 4.677 -8.704 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.041 4.041 -6.192 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.706 4.551 -6.386 1.00 0.00 H new ATOM 0 HG SER A 9 6.394 6.187 -5.419 1.00 0.00 H new ATOM 122 N ILE A 10 7.263 2.088 -7.957 1.00 0.00 N ATOM 123 CA ILE A 10 7.237 0.645 -8.213 1.00 0.00 C ATOM 124 C ILE A 10 6.254 -0.127 -7.321 1.00 0.00 C ATOM 125 O ILE A 10 6.149 0.114 -6.119 1.00 0.00 O ATOM 126 CB ILE A 10 8.661 0.062 -8.175 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.362 0.353 -6.828 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.433 0.649 -9.369 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.774 -0.210 -6.714 1.00 0.00 C ATOM 0 H ILE A 10 8.059 2.390 -7.395 1.00 0.00 H new ATOM 0 HA ILE A 10 6.846 0.512 -9.222 1.00 0.00 H new ATOM 0 HB ILE A 10 8.627 -1.024 -8.256 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.402 1.432 -6.680 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.755 -0.057 -6.021 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.450 0.256 -9.373 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.933 0.372 -10.297 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.464 1.735 -9.284 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.188 0.042 -5.738 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.744 -1.294 -6.827 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.401 0.219 -7.496 1.00 0.00 H new ATOM 141 N CYS A 11 5.550 -1.076 -7.936 1.00 0.00 N ATOM 142 CA CYS A 11 4.591 -1.990 -7.308 1.00 0.00 C ATOM 143 C CYS A 11 4.629 -3.381 -7.979 1.00 0.00 C ATOM 144 O CYS A 11 5.230 -3.553 -9.042 1.00 0.00 O ATOM 145 CB CYS A 11 3.209 -1.335 -7.354 1.00 0.00 C ATOM 146 SG CYS A 11 2.519 -1.096 -9.002 1.00 0.00 S ATOM 0 H CYS A 11 5.636 -1.238 -8.939 1.00 0.00 H new ATOM 0 HA CYS A 11 4.853 -2.167 -6.265 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.517 -1.946 -6.774 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.269 -0.365 -6.860 1.00 0.00 H new ATOM 151 N SER A 12 4.034 -4.391 -7.331 1.00 0.00 N ATOM 152 CA SER A 12 3.983 -5.796 -7.793 1.00 0.00 C ATOM 153 C SER A 12 2.810 -6.534 -7.121 1.00 0.00 C ATOM 154 O SER A 12 1.948 -5.872 -6.542 1.00 0.00 O ATOM 155 CB SER A 12 5.317 -6.484 -7.472 1.00 0.00 C ATOM 156 OG SER A 12 5.424 -7.664 -8.241 1.00 0.00 O ATOM 0 H SER A 12 3.557 -4.254 -6.440 1.00 0.00 H new ATOM 0 HA SER A 12 3.823 -5.821 -8.871 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.148 -5.814 -7.693 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.372 -6.721 -6.410 1.00 0.00 H new ATOM 0 HG SER A 12 6.275 -8.108 -8.042 1.00 0.00 H new ATOM 162 N LEU A 13 2.759 -7.876 -7.097 1.00 0.00 N ATOM 163 CA LEU A 13 1.674 -8.609 -6.405 1.00 0.00 C ATOM 164 C LEU A 13 1.620 -8.360 -4.885 1.00 0.00 C ATOM 165 O LEU A 13 0.588 -8.595 -4.257 1.00 0.00 O ATOM 166 CB LEU A 13 1.618 -10.105 -6.789 1.00 0.00 C ATOM 167 CG LEU A 13 2.876 -10.970 -6.653 1.00 0.00 C ATOM 168 CD1 LEU A 13 3.401 -11.044 -5.217 1.00 0.00 C ATOM 169 CD2 LEU A 13 2.529 -12.392 -7.097 1.00 0.00 C ATOM 0 H LEU A 13 3.451 -8.477 -7.545 1.00 0.00 H new ATOM 0 HA LEU A 13 0.749 -8.173 -6.783 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.838 -10.568 -6.185 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.293 -10.163 -7.828 1.00 0.00 H new ATOM 0 HG LEU A 13 3.652 -10.515 -7.269 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.292 -11.671 -5.187 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.650 -10.042 -4.869 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.635 -11.472 -4.571 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.411 -13.026 -7.008 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.733 -12.787 -6.465 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.195 -12.378 -8.134 1.00 0.00 H new ATOM 181 N TYR A 14 2.680 -7.768 -4.326 1.00 0.00 N ATOM 182 CA TYR A 14 2.723 -7.244 -2.961 1.00 0.00 C ATOM 183 C TYR A 14 1.744 -6.069 -2.739 1.00 0.00 C ATOM 184 O TYR A 14 1.386 -5.776 -1.595 1.00 0.00 O ATOM 185 CB TYR A 14 4.171 -6.830 -2.654 1.00 0.00 C ATOM 186 CG TYR A 14 4.678 -7.351 -1.326 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.190 -8.660 -1.255 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.631 -6.547 -0.170 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.654 -9.174 -0.030 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.098 -7.054 1.058 1.00 0.00 C ATOM 191 CZ TYR A 14 5.610 -8.370 1.132 1.00 0.00 C ATOM 192 OH TYR A 14 6.054 -8.855 2.323 1.00 0.00 O ATOM 0 H TYR A 14 3.558 -7.637 -4.828 1.00 0.00 H new ATOM 0 HA TYR A 14 2.398 -8.026 -2.274 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.821 -7.193 -3.450 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.238 -5.742 -2.658 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.227 -9.272 -2.144 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.237 -5.543 -0.226 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.043 -10.180 0.022 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.065 -6.437 1.944 1.00 0.00 H new ATOM 0 HH TYR A 14 5.951 -8.168 3.015 1.00 0.00 H new ATOM 202 N GLN A 15 1.290 -5.404 -3.817 1.00 0.00 N ATOM 203 CA GLN A 15 0.304 -4.311 -3.790 1.00 0.00 C ATOM 204 C GLN A 15 -0.918 -4.608 -4.668 1.00 0.00 C ATOM 205 O GLN A 15 -2.046 -4.472 -4.201 1.00 0.00 O ATOM 206 CB GLN A 15 0.955 -2.976 -4.215 1.00 0.00 C ATOM 207 CG GLN A 15 2.306 -2.701 -3.529 1.00 0.00 C ATOM 208 CD GLN A 15 2.568 -1.205 -3.361 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.140 -0.547 -4.216 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.150 -0.610 -2.264 1.00 0.00 N ATOM 0 H GLN A 15 1.610 -5.621 -4.761 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.046 -4.226 -2.761 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.100 -2.980 -5.295 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.270 -2.159 -3.989 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.321 -3.184 -2.552 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.109 -3.146 -4.117 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.671 -1.149 -1.542 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.305 0.390 -2.135 1.00 0.00 H new ATOM 219 N LEU A 16 -0.722 -5.064 -5.911 1.00 0.00 N ATOM 220 CA LEU A 16 -1.782 -5.287 -6.909 1.00 0.00 C ATOM 221 C LEU A 16 -2.822 -6.326 -6.475 1.00 0.00 C ATOM 222 O LEU A 16 -3.961 -6.259 -6.923 1.00 0.00 O ATOM 223 CB LEU A 16 -1.137 -5.768 -8.219 1.00 0.00 C ATOM 224 CG LEU A 16 -0.537 -4.748 -9.194 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.638 -3.983 -9.902 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.365 -3.717 -8.553 1.00 0.00 C ATOM 0 H LEU A 16 0.207 -5.296 -6.264 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.303 -4.338 -7.032 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.345 -6.468 -7.953 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.892 -6.333 -8.765 1.00 0.00 H new ATOM 0 HG LEU A 16 0.064 -5.349 -9.877 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.196 -3.263 -10.591 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.265 -4.679 -10.459 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.246 -3.456 -9.167 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.743 -3.039 -9.318 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.199 -3.151 -7.812 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.202 -4.218 -8.067 1.00 0.00 H new ATOM 238 N GLU A 17 -2.486 -7.278 -5.598 1.00 0.00 N ATOM 239 CA GLU A 17 -3.432 -8.330 -5.188 1.00 0.00 C ATOM 240 C GLU A 17 -4.518 -7.793 -4.232 1.00 0.00 C ATOM 241 O GLU A 17 -5.490 -8.481 -3.915 1.00 0.00 O ATOM 242 CB GLU A 17 -2.679 -9.568 -4.662 1.00 0.00 C ATOM 243 CG GLU A 17 -3.446 -10.862 -4.983 1.00 0.00 C ATOM 244 CD GLU A 17 -2.895 -12.133 -4.300 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.549 -13.197 -4.439 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.825 -12.106 -3.651 1.00 0.00 O ATOM 0 H GLU A 17 -1.569 -7.345 -5.157 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.982 -8.664 -6.068 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.686 -9.610 -5.109 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.540 -9.482 -3.584 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.487 -10.732 -4.689 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.436 -11.014 -6.062 1.00 0.00 H new ATOM 253 N ASN A 18 -4.392 -6.520 -3.842 1.00 0.00 N ATOM 254 CA ASN A 18 -5.440 -5.764 -3.150 1.00 0.00 C ATOM 255 C ASN A 18 -6.573 -5.345 -4.099 1.00 0.00 C ATOM 256 O ASN A 18 -7.665 -5.024 -3.621 1.00 0.00 O ATOM 257 CB ASN A 18 -4.841 -4.515 -2.481 1.00 0.00 C ATOM 258 CG ASN A 18 -3.992 -4.848 -1.267 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.485 -5.049 -0.164 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.692 -4.932 -1.435 1.00 0.00 N ATOM 0 H ASN A 18 -3.543 -5.977 -4.002 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.864 -6.422 -2.392 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.233 -3.976 -3.207 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.648 -3.846 -2.182 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.090 -5.165 -0.646 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.285 -4.764 -2.355 1.00 0.00 H new ATOM 267 N TYR A 19 -6.359 -5.336 -5.423 1.00 0.00 N ATOM 268 CA TYR A 19 -7.432 -4.965 -6.354 1.00 0.00 C ATOM 269 C TYR A 19 -8.400 -6.113 -6.614 1.00 0.00 C ATOM 270 O TYR A 19 -9.567 -5.880 -6.938 1.00 0.00 O ATOM 271 CB TYR A 19 -6.828 -4.610 -7.695 1.00 0.00 C ATOM 272 CG TYR A 19 -6.323 -3.223 -7.933 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.986 -3.101 -8.318 1.00 0.00 C ATOM 274 CD2 TYR A 19 -7.233 -2.175 -8.145 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.608 -2.047 -9.154 1.00 0.00 C ATOM 276 CE2 TYR A 19 -6.814 -1.032 -8.859 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.531 -1.017 -9.451 1.00 0.00 C ATOM 278 OH TYR A 19 -5.178 0.011 -10.268 1.00 0.00 O ATOM 0 H TYR A 19 -5.472 -5.576 -5.865 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.966 -4.132 -5.897 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.998 -5.294 -7.870 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.579 -4.819 -8.457 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.252 -3.814 -7.973 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.242 -2.243 -7.766 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.613 -2.019 -9.573 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.468 -0.177 -8.952 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.934 0.627 -10.364 1.00 0.00 H new ATOM 288 N CYS A 20 -7.901 -7.351 -6.563 1.00 0.00 N ATOM 289 CA CYS A 20 -8.669 -8.522 -6.942 1.00 0.00 C ATOM 290 C CYS A 20 -9.943 -8.681 -6.103 1.00 0.00 C ATOM 291 O CYS A 20 -9.992 -8.304 -4.927 1.00 0.00 O ATOM 292 CB CYS A 20 -7.836 -9.805 -6.839 1.00 0.00 C ATOM 293 SG CYS A 20 -6.137 -9.773 -7.456 1.00 0.00 S ATOM 0 H CYS A 20 -6.951 -7.561 -6.256 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.956 -8.364 -7.981 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.803 -10.097 -5.789 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.369 -10.592 -7.373 1.00 0.00 H new ATOM 385 N GLN B 4 7.680 -2.761 -10.722 1.00 0.00 N ATOM 386 CA GLN B 4 7.653 -1.798 -11.838 1.00 0.00 C ATOM 387 C GLN B 4 6.610 -0.693 -11.633 1.00 0.00 C ATOM 388 O GLN B 4 5.631 -0.887 -10.910 1.00 0.00 O ATOM 389 CB GLN B 4 7.401 -2.527 -13.171 1.00 0.00 C ATOM 390 CG GLN B 4 6.279 -3.580 -13.114 1.00 0.00 C ATOM 391 CD GLN B 4 6.025 -4.276 -14.451 1.00 0.00 C ATOM 392 OE1 GLN B 4 6.685 -4.064 -15.460 1.00 0.00 O ATOM 393 NE2 GLN B 4 5.054 -5.161 -14.498 1.00 0.00 N ATOM 0 HA GLN B 4 8.631 -1.317 -11.868 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.153 -1.789 -13.934 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.324 -3.013 -13.486 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.534 -4.331 -12.366 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.358 -3.100 -12.783 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.495 -5.349 -13.666 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.860 -5.659 -15.366 1.00 0.00 H new ATOM 402 N HIS B 5 6.818 0.461 -12.274 1.00 0.00 N ATOM 403 CA HIS B 5 5.852 1.563 -12.334 1.00 0.00 C ATOM 404 C HIS B 5 4.927 1.435 -13.555 1.00 0.00 C ATOM 405 O HIS B 5 5.369 1.080 -14.649 1.00 0.00 O ATOM 406 CB HIS B 5 6.564 2.919 -12.272 1.00 0.00 C ATOM 407 CG HIS B 5 7.759 3.075 -13.184 1.00 0.00 C ATOM 408 ND1 HIS B 5 9.052 3.331 -12.781 1.00 0.00 N ATOM 409 CD2 HIS B 5 7.777 2.993 -14.551 1.00 0.00 C ATOM 410 CE1 HIS B 5 9.831 3.391 -13.872 1.00 0.00 C ATOM 411 NE2 HIS B 5 9.094 3.195 -14.982 1.00 0.00 N ATOM 0 H HIS B 5 7.683 0.660 -12.777 1.00 0.00 H new ATOM 0 HA HIS B 5 5.210 1.501 -11.456 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.842 3.699 -12.513 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.889 3.092 -11.246 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.924 2.805 -15.186 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.896 3.571 -13.861 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.429 3.194 -15.946 1.00 0.00 H new ATOM 419 N LEU B 6 3.627 1.672 -13.360 1.00 0.00 N ATOM 420 CA LEU B 6 2.551 1.391 -14.314 1.00 0.00 C ATOM 421 C LEU B 6 1.333 2.298 -14.109 1.00 0.00 C ATOM 422 O LEU B 6 0.847 2.455 -12.992 1.00 0.00 O ATOM 423 CB LEU B 6 2.061 -0.048 -14.114 1.00 0.00 C ATOM 424 CG LEU B 6 3.125 -1.133 -14.124 1.00 0.00 C ATOM 425 CD1 LEU B 6 2.532 -2.390 -13.490 1.00 0.00 C ATOM 426 CD2 LEU B 6 3.678 -1.528 -15.487 1.00 0.00 C ATOM 0 H LEU B 6 3.280 2.084 -12.494 1.00 0.00 H new ATOM 0 HA LEU B 6 2.964 1.559 -15.309 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.530 -0.099 -13.163 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.336 -0.274 -14.896 1.00 0.00 H new ATOM 0 HG LEU B 6 3.965 -0.706 -13.576 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.280 -3.183 -13.487 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.229 -2.173 -12.466 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.664 -2.712 -14.065 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.428 -2.309 -15.363 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.868 -1.899 -16.115 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.134 -0.659 -15.960 1.00 0.00 H new ATOM 438 N CYS B 7 0.784 2.813 -15.199 1.00 0.00 N ATOM 439 CA CYS B 7 -0.377 3.706 -15.226 1.00 0.00 C ATOM 440 C CYS B 7 -1.510 3.047 -16.036 1.00 0.00 C ATOM 441 O CYS B 7 -1.263 2.567 -17.146 1.00 0.00 O ATOM 442 CB CYS B 7 0.058 5.027 -15.875 1.00 0.00 C ATOM 443 SG CYS B 7 1.504 5.835 -15.136 1.00 0.00 S ATOM 0 H CYS B 7 1.147 2.615 -16.131 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.746 3.897 -14.218 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.269 4.840 -16.928 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.781 5.722 -15.837 1.00 0.00 H new ATOM 448 N GLY B 8 -2.738 3.006 -15.504 1.00 0.00 N ATOM 449 CA GLY B 8 -3.932 2.571 -16.248 1.00 0.00 C ATOM 450 C GLY B 8 -3.805 1.166 -16.852 1.00 0.00 C ATOM 451 O GLY B 8 -3.714 0.176 -16.127 1.00 0.00 O ATOM 0 H GLY B 8 -2.935 3.275 -14.540 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.793 2.593 -15.580 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.130 3.284 -17.048 1.00 0.00 H new ATOM 455 N SER B 9 -3.753 1.068 -18.184 1.00 0.00 N ATOM 456 CA SER B 9 -3.609 -0.190 -18.937 1.00 0.00 C ATOM 457 C SER B 9 -2.363 -1.006 -18.573 1.00 0.00 C ATOM 458 O SER B 9 -2.447 -2.228 -18.485 1.00 0.00 O ATOM 459 CB SER B 9 -3.524 0.132 -20.434 1.00 0.00 C ATOM 460 OG SER B 9 -4.640 0.896 -20.864 1.00 0.00 O ATOM 0 H SER B 9 -3.812 1.886 -18.791 1.00 0.00 H new ATOM 0 HA SER B 9 -4.481 -0.792 -18.679 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.605 0.681 -20.638 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.474 -0.795 -21.005 1.00 0.00 H new ATOM 0 HG SER B 9 -4.556 1.087 -21.822 1.00 0.00 H new ATOM 466 N HIS B 10 -1.222 -0.359 -18.302 1.00 0.00 N ATOM 467 CA HIS B 10 -0.020 -1.051 -17.807 1.00 0.00 C ATOM 468 C HIS B 10 -0.244 -1.602 -16.401 1.00 0.00 C ATOM 469 O HIS B 10 0.244 -2.673 -16.059 1.00 0.00 O ATOM 470 CB HIS B 10 1.156 -0.071 -17.736 1.00 0.00 C ATOM 471 CG HIS B 10 1.573 0.480 -19.068 1.00 0.00 C ATOM 472 ND1 HIS B 10 2.336 -0.136 -20.032 1.00 0.00 N ATOM 473 CD2 HIS B 10 1.235 1.712 -19.539 1.00 0.00 C ATOM 474 CE1 HIS B 10 2.460 0.713 -21.066 1.00 0.00 C ATOM 475 NE2 HIS B 10 1.802 1.860 -20.814 1.00 0.00 N ATOM 0 H HIS B 10 -1.104 0.648 -18.417 1.00 0.00 H new ATOM 0 HA HIS B 10 0.193 -1.868 -18.496 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.887 0.757 -17.080 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.008 -0.575 -17.280 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.636 2.447 -19.022 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.010 0.505 -21.972 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.730 2.673 -21.426 1.00 0.00 H new ATOM 483 N LEU B 11 -0.976 -0.850 -15.578 1.00 0.00 N ATOM 484 CA LEU B 11 -1.223 -1.182 -14.184 1.00 0.00 C ATOM 485 C LEU B 11 -2.139 -2.409 -14.135 1.00 0.00 C ATOM 486 O LEU B 11 -1.838 -3.380 -13.445 1.00 0.00 O ATOM 487 CB LEU B 11 -1.800 0.069 -13.508 1.00 0.00 C ATOM 488 CG LEU B 11 -1.420 0.249 -12.030 1.00 0.00 C ATOM 489 CD1 LEU B 11 -2.259 1.370 -11.460 1.00 0.00 C ATOM 490 CD2 LEU B 11 -1.654 -1.003 -11.210 1.00 0.00 C ATOM 0 H LEU B 11 -1.419 0.021 -15.871 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.320 -1.455 -13.638 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.468 0.947 -14.061 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.887 0.036 -13.586 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.355 0.474 -11.982 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.006 1.516 -10.410 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.062 2.289 -12.012 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.315 1.114 -11.547 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.368 -0.818 -10.174 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.709 -1.274 -11.253 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.053 -1.819 -11.612 1.00 0.00 H new ATOM 502 N VAL B 12 -3.170 -2.428 -14.986 1.00 0.00 N ATOM 503 CA VAL B 12 -3.991 -3.617 -15.246 1.00 0.00 C ATOM 504 C VAL B 12 -3.124 -4.751 -15.799 1.00 0.00 C ATOM 505 O VAL B 12 -3.388 -5.890 -15.465 1.00 0.00 O ATOM 506 CB VAL B 12 -5.161 -3.316 -16.207 1.00 0.00 C ATOM 507 CG1 VAL B 12 -5.918 -4.569 -16.655 1.00 0.00 C ATOM 508 CG2 VAL B 12 -6.166 -2.388 -15.518 1.00 0.00 C ATOM 0 H VAL B 12 -3.462 -1.609 -15.520 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.424 -3.928 -14.295 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.717 -2.855 -17.089 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.727 -4.284 -17.328 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.234 -5.241 -17.173 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.333 -5.075 -15.783 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.991 -2.177 -16.198 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.551 -2.871 -14.620 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.672 -1.455 -15.245 1.00 0.00 H new ATOM 518 N GLU B 13 -2.053 -4.513 -16.562 1.00 0.00 N ATOM 519 CA GLU B 13 -1.193 -5.599 -17.061 1.00 0.00 C ATOM 520 C GLU B 13 -0.464 -6.328 -15.913 1.00 0.00 C ATOM 521 O GLU B 13 -0.150 -7.514 -16.047 1.00 0.00 O ATOM 522 CB GLU B 13 -0.226 -5.077 -18.139 1.00 0.00 C ATOM 523 CG GLU B 13 0.325 -6.192 -19.035 1.00 0.00 C ATOM 524 CD GLU B 13 1.180 -5.607 -20.174 1.00 0.00 C ATOM 525 OE1 GLU B 13 0.644 -5.365 -21.282 1.00 0.00 O ATOM 526 OE2 GLU B 13 2.403 -5.397 -19.976 1.00 0.00 O ATOM 0 H GLU B 13 -1.758 -3.580 -16.849 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.831 -6.346 -17.534 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.741 -4.342 -18.757 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.604 -4.562 -17.656 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.926 -6.879 -18.440 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.500 -6.769 -19.453 1.00 0.00 H new ATOM 533 N ALA B 14 -0.260 -5.670 -14.762 1.00 0.00 N ATOM 534 CA ALA B 14 0.172 -6.331 -13.536 1.00 0.00 C ATOM 535 C ALA B 14 -1.036 -6.901 -12.795 1.00 0.00 C ATOM 536 O ALA B 14 -1.063 -8.087 -12.506 1.00 0.00 O ATOM 537 CB ALA B 14 0.968 -5.340 -12.690 1.00 0.00 C ATOM 0 H ALA B 14 -0.392 -4.664 -14.662 1.00 0.00 H new ATOM 0 HA ALA B 14 0.825 -7.173 -13.765 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.295 -5.827 -11.771 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.839 -5.001 -13.251 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.339 -4.484 -12.444 1.00 0.00 H new ATOM 543 N LEU B 15 -2.071 -6.105 -12.540 1.00 0.00 N ATOM 544 CA LEU B 15 -3.307 -6.499 -11.871 1.00 0.00 C ATOM 545 C LEU B 15 -3.888 -7.826 -12.405 1.00 0.00 C ATOM 546 O LEU B 15 -4.151 -8.762 -11.662 1.00 0.00 O ATOM 547 CB LEU B 15 -4.288 -5.344 -12.126 1.00 0.00 C ATOM 548 CG LEU B 15 -5.267 -5.084 -11.001 1.00 0.00 C ATOM 549 CD1 LEU B 15 -6.228 -3.982 -11.445 1.00 0.00 C ATOM 550 CD2 LEU B 15 -5.995 -6.347 -10.619 1.00 0.00 C ATOM 0 H LEU B 15 -2.070 -5.121 -12.807 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.124 -6.676 -10.811 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.717 -4.434 -12.309 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.849 -5.557 -13.036 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.735 -4.754 -10.109 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.943 -3.779 -10.647 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -5.665 -3.076 -11.667 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.763 -4.304 -12.338 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -6.692 -6.134 -9.809 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.545 -6.725 -11.481 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -5.275 -7.097 -10.290 1.00 0.00 H new ATOM 562 N TYR B 16 -4.003 -7.926 -13.721 1.00 0.00 N ATOM 563 CA TYR B 16 -4.537 -9.056 -14.487 1.00 0.00 C ATOM 564 C TYR B 16 -3.683 -10.319 -14.306 1.00 0.00 C ATOM 565 O TYR B 16 -4.209 -11.434 -14.305 1.00 0.00 O ATOM 566 CB TYR B 16 -4.599 -8.570 -15.951 1.00 0.00 C ATOM 567 CG TYR B 16 -5.412 -9.352 -16.960 1.00 0.00 C ATOM 568 CD1 TYR B 16 -6.414 -8.677 -17.690 1.00 0.00 C ATOM 569 CD2 TYR B 16 -5.124 -10.698 -17.249 1.00 0.00 C ATOM 570 CE1 TYR B 16 -7.181 -9.372 -18.646 1.00 0.00 C ATOM 571 CE2 TYR B 16 -5.886 -11.394 -18.204 1.00 0.00 C ATOM 572 CZ TYR B 16 -6.924 -10.738 -18.902 1.00 0.00 C ATOM 573 OH TYR B 16 -7.649 -11.424 -19.828 1.00 0.00 O ATOM 0 H TYR B 16 -3.705 -7.166 -14.332 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.527 -9.352 -14.141 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.984 -7.550 -15.941 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.576 -8.521 -16.323 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.593 -7.626 -17.515 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.316 -11.198 -16.736 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.966 -8.861 -19.184 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.677 -12.434 -18.405 1.00 0.00 H new ATOM 0 HH TYR B 16 -7.332 -12.350 -19.870 1.00 0.00 H new ATOM 583 N LEU B 17 -2.381 -10.150 -14.070 1.00 0.00 N ATOM 584 CA LEU B 17 -1.410 -11.222 -13.839 1.00 0.00 C ATOM 585 C LEU B 17 -1.414 -11.656 -12.371 1.00 0.00 C ATOM 586 O LEU B 17 -1.413 -12.844 -12.046 1.00 0.00 O ATOM 587 CB LEU B 17 -0.031 -10.651 -14.221 1.00 0.00 C ATOM 588 CG LEU B 17 1.145 -11.609 -13.979 1.00 0.00 C ATOM 589 CD1 LEU B 17 1.024 -12.912 -14.775 1.00 0.00 C ATOM 590 CD2 LEU B 17 2.459 -10.925 -14.360 1.00 0.00 C ATOM 0 H LEU B 17 -1.956 -9.224 -14.033 1.00 0.00 H new ATOM 0 HA LEU B 17 -1.657 -12.102 -14.433 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.046 -10.374 -15.275 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.139 -9.736 -13.653 1.00 0.00 H new ATOM 0 HG LEU B 17 1.128 -11.861 -12.919 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.883 -13.549 -14.564 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.109 -13.430 -14.488 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.994 -12.686 -15.841 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.289 -11.609 -14.186 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.432 -10.647 -15.414 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.593 -10.030 -13.752 1.00 0.00 H new ATOM 602 N VAL B 18 -1.445 -10.658 -11.491 1.00 0.00 N ATOM 603 CA VAL B 18 -1.485 -10.758 -10.033 1.00 0.00 C ATOM 604 C VAL B 18 -2.754 -11.479 -9.588 1.00 0.00 C ATOM 605 O VAL B 18 -2.717 -12.375 -8.743 1.00 0.00 O ATOM 606 CB VAL B 18 -1.427 -9.325 -9.461 1.00 0.00 C ATOM 607 CG1 VAL B 18 -1.655 -9.376 -7.958 1.00 0.00 C ATOM 608 CG2 VAL B 18 -0.084 -8.644 -9.789 1.00 0.00 C ATOM 0 H VAL B 18 -1.443 -9.686 -11.801 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.639 -11.336 -9.663 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.212 -8.728 -9.926 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.615 -8.366 -7.549 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.633 -9.812 -7.753 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.881 -9.986 -7.493 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.075 -7.637 -9.372 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.732 -9.223 -9.357 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.042 -8.590 -10.870 1.00 0.00 H new ATOM 618 N CYS B 19 -3.876 -11.135 -10.220 1.00 0.00 N ATOM 619 CA CYS B 19 -5.158 -11.798 -10.002 1.00 0.00 C ATOM 620 C CYS B 19 -5.259 -13.095 -10.804 1.00 0.00 C ATOM 621 O CYS B 19 -5.971 -14.006 -10.394 1.00 0.00 O ATOM 622 CB CYS B 19 -6.302 -10.847 -10.350 1.00 0.00 C ATOM 623 SG CYS B 19 -6.349 -9.310 -9.411 1.00 0.00 S ATOM 0 H CYS B 19 -3.919 -10.380 -10.905 1.00 0.00 H new ATOM 0 HA CYS B 19 -5.232 -12.065 -8.948 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.238 -10.602 -11.410 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.245 -11.372 -10.201 1.00 0.00 H new ATOM 674 N GLY B 23 -10.465 -12.166 -11.172 1.00 0.00 N ATOM 675 CA GLY B 23 -11.301 -10.965 -11.267 1.00 0.00 C ATOM 676 C GLY B 23 -10.881 -9.848 -10.307 1.00 0.00 C ATOM 677 O GLY B 23 -10.229 -10.093 -9.294 1.00 0.00 O ATOM 0 HA2 GLY B 23 -11.265 -10.587 -12.289 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.337 -11.237 -11.064 1.00 0.00 H new ATOM 681 N PHE B 24 -11.205 -8.613 -10.683 1.00 0.00 N ATOM 682 CA PHE B 24 -10.765 -7.338 -10.102 1.00 0.00 C ATOM 683 C PHE B 24 -11.585 -6.145 -10.638 1.00 0.00 C ATOM 684 O PHE B 24 -12.453 -6.303 -11.502 1.00 0.00 O ATOM 685 CB PHE B 24 -9.291 -7.127 -10.482 1.00 0.00 C ATOM 686 CG PHE B 24 -8.951 -7.161 -11.965 1.00 0.00 C ATOM 687 CD1 PHE B 24 -8.776 -5.965 -12.688 1.00 0.00 C ATOM 688 CD2 PHE B 24 -8.696 -8.394 -12.593 1.00 0.00 C ATOM 689 CE1 PHE B 24 -8.347 -6.001 -14.030 1.00 0.00 C ATOM 690 CE2 PHE B 24 -8.326 -8.438 -13.947 1.00 0.00 C ATOM 691 CZ PHE B 24 -8.145 -7.241 -14.661 1.00 0.00 C ATOM 0 H PHE B 24 -11.836 -8.461 -11.470 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.905 -7.384 -9.022 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -8.972 -6.164 -10.083 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.698 -7.892 -9.980 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.972 -5.016 -12.212 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.785 -9.312 -12.031 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -8.175 -5.082 -14.570 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -8.181 -9.389 -14.438 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.849 -7.274 -15.699 1.00 0.00 H new