USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 239 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 1 CYS N :NH3+ -148:sc= 0.229 (180deg=0.0293) USER MOD Single : A 6 GLN :FLIP amide:sc= -1.73 F(o=-2.9!,f=-1.7) USER MOD Single : A 10 ASN : amide:sc= -0.045 K(o=-0.045,f=-5.3!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -1.72 K(o=-1.7,f=-11!) USER MOD Single : A 22 ASN :FLIP amide:sc= 0 F(o=-0.68,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.730 -2.597 -3.425 1.00 0.00 N ATOM 2 CA CYS A 1 -9.428 -2.700 -2.806 1.00 0.00 C ATOM 3 C CYS A 1 -8.377 -2.820 -3.887 1.00 0.00 C ATOM 4 O CYS A 1 -8.659 -3.331 -4.979 1.00 0.00 O ATOM 5 CB CYS A 1 -9.396 -3.907 -1.869 1.00 0.00 C ATOM 6 SG CYS A 1 -9.813 -5.505 -2.652 1.00 0.00 S ATOM 0 H1 CYS A 1 -11.349 -2.006 -2.835 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.634 -2.166 -4.366 1.00 0.00 H new ATOM 0 H3 CYS A 1 -11.145 -3.546 -3.520 1.00 0.00 H new ATOM 0 HA CYS A 1 -9.221 -1.809 -2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.400 -3.983 -1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.091 -3.729 -1.048 1.00 0.00 H new ATOM 13 N VAL A 2 -7.189 -2.317 -3.617 1.00 0.00 N ATOM 14 CA VAL A 2 -6.109 -2.368 -4.584 1.00 0.00 C ATOM 15 C VAL A 2 -5.199 -3.548 -4.322 1.00 0.00 C ATOM 16 O VAL A 2 -5.311 -4.220 -3.291 1.00 0.00 O ATOM 17 CB VAL A 2 -5.303 -1.039 -4.668 1.00 0.00 C ATOM 18 CG1 VAL A 2 -6.175 0.081 -5.205 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.725 -0.647 -3.314 1.00 0.00 C ATOM 0 H VAL A 2 -6.946 -1.867 -2.734 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.575 -2.503 -5.560 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.472 -1.204 -5.354 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.594 1.002 -5.256 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.530 -0.180 -6.202 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.028 0.227 -4.543 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -4.169 0.285 -3.412 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.535 -0.513 -2.598 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.056 -1.433 -2.963 1.00 0.00 H new ATOM 29 N LEU A 3 -4.326 -3.821 -5.249 1.00 0.00 N ATOM 30 CA LEU A 3 -3.464 -4.970 -5.137 1.00 0.00 C ATOM 31 C LEU A 3 -2.008 -4.542 -4.992 1.00 0.00 C ATOM 32 O LEU A 3 -1.713 -3.344 -4.912 1.00 0.00 O ATOM 33 CB LEU A 3 -3.600 -5.876 -6.366 1.00 0.00 C ATOM 34 CG LEU A 3 -5.015 -6.297 -6.798 1.00 0.00 C ATOM 35 CD1 LEU A 3 -4.955 -7.084 -8.094 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.696 -7.124 -5.724 1.00 0.00 C ATOM 0 H LEU A 3 -4.190 -3.265 -6.093 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.768 -5.522 -4.248 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.130 -5.369 -7.209 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.024 -6.782 -6.178 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.601 -5.391 -6.953 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.963 -7.376 -8.389 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.513 -6.465 -8.875 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.346 -7.976 -7.950 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.694 -7.406 -6.060 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.111 -8.023 -5.531 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.773 -6.538 -4.808 1.00 0.00 H new ATOM 48 N ILE A 4 -1.112 -5.516 -4.960 1.00 0.00 N ATOM 49 CA ILE A 4 0.329 -5.269 -4.891 1.00 0.00 C ATOM 50 C ILE A 4 0.840 -4.294 -5.973 1.00 0.00 C ATOM 51 O ILE A 4 0.290 -4.219 -7.089 1.00 0.00 O ATOM 52 CB ILE A 4 1.170 -6.598 -4.857 1.00 0.00 C ATOM 53 CG1 ILE A 4 0.703 -7.661 -5.899 1.00 0.00 C ATOM 54 CG2 ILE A 4 1.157 -7.193 -3.465 1.00 0.00 C ATOM 55 CD1 ILE A 4 0.949 -7.325 -7.357 1.00 0.00 C ATOM 0 H ILE A 4 -1.360 -6.505 -4.981 1.00 0.00 H new ATOM 0 HA ILE A 4 0.485 -4.767 -3.936 1.00 0.00 H new ATOM 0 HB ILE A 4 2.187 -6.321 -5.135 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.204 -8.603 -5.675 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -0.365 -7.828 -5.762 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.743 -8.112 -3.457 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.588 -6.481 -2.761 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.130 -7.415 -3.174 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.583 -8.138 -7.984 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.424 -6.405 -7.612 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.018 -7.191 -7.524 1.00 0.00 H new ATOM 67 N GLY A 5 1.825 -3.496 -5.606 1.00 0.00 N ATOM 68 CA GLY A 5 2.421 -2.530 -6.524 1.00 0.00 C ATOM 69 C GLY A 5 1.611 -1.255 -6.676 1.00 0.00 C ATOM 70 O GLY A 5 2.105 -0.253 -7.204 1.00 0.00 O ATOM 0 H GLY A 5 2.235 -3.495 -4.672 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.421 -2.275 -6.172 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.537 -2.995 -7.503 1.00 0.00 H new ATOM 74 N GLN A 6 0.373 -1.288 -6.259 1.00 0.00 N ATOM 75 CA GLN A 6 -0.471 -0.120 -6.300 1.00 0.00 C ATOM 76 C GLN A 6 -0.272 0.705 -5.062 1.00 0.00 C ATOM 77 O GLN A 6 0.180 0.196 -4.022 1.00 0.00 O ATOM 78 CB GLN A 6 -1.913 -0.529 -6.451 1.00 0.00 C ATOM 79 CG GLN A 6 -2.276 -0.928 -7.865 1.00 0.00 C ATOM 80 CD GLN A 6 -3.285 -2.036 -7.926 1.00 0.00 C ATOM 81 OE1 GLN A 6 -2.813 -3.234 -8.091 1.00 0.00 O flip ATOM 82 NE2 GLN A 6 -4.485 -1.816 -7.871 1.00 0.00 N flip ATOM 0 H GLN A 6 -0.079 -2.121 -5.882 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.197 0.489 -7.162 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.119 -1.364 -5.781 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.552 0.296 -6.138 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.669 -0.058 -8.391 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.373 -1.238 -8.391 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.823 -0.863 -7.740 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.149 -2.586 -7.956 1.00 0.00 H new ATOM 91 N ARG A 7 -0.613 1.963 -5.174 1.00 0.00 N ATOM 92 CA ARG A 7 -0.430 2.898 -4.099 1.00 0.00 C ATOM 93 C ARG A 7 -1.618 2.861 -3.182 1.00 0.00 C ATOM 94 O ARG A 7 -2.763 3.050 -3.606 1.00 0.00 O ATOM 95 CB ARG A 7 -0.163 4.334 -4.591 1.00 0.00 C ATOM 96 CG ARG A 7 0.006 5.320 -3.435 1.00 0.00 C ATOM 97 CD ARG A 7 0.366 6.725 -3.867 1.00 0.00 C ATOM 98 NE ARG A 7 0.403 7.612 -2.697 1.00 0.00 N ATOM 99 CZ ARG A 7 0.936 8.838 -2.632 1.00 0.00 C ATOM 100 NH1 ARG A 7 1.565 9.364 -3.675 1.00 0.00 N ATOM 101 NH2 ARG A 7 0.833 9.528 -1.507 1.00 0.00 N ATOM 0 H ARG A 7 -1.026 2.366 -6.015 1.00 0.00 H new ATOM 0 HA ARG A 7 0.462 2.592 -3.553 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.735 4.343 -5.208 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.988 4.658 -5.225 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.921 5.354 -2.863 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.781 4.948 -2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.335 6.725 -4.365 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.364 7.091 -4.589 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.023 7.255 -1.842 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.648 8.833 -4.542 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.966 10.300 -3.610 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.352 9.124 -0.703 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.235 10.463 -1.444 1.00 0.00 H new ATOM 115 N CYS A 8 -1.336 2.638 -1.956 1.00 0.00 N ATOM 116 CA CYS A 8 -2.312 2.467 -0.937 1.00 0.00 C ATOM 117 C CYS A 8 -2.165 3.531 0.128 1.00 0.00 C ATOM 118 O CYS A 8 -1.123 4.214 0.215 1.00 0.00 O ATOM 119 CB CYS A 8 -2.080 1.112 -0.317 1.00 0.00 C ATOM 120 SG CYS A 8 -0.323 0.849 0.111 1.00 0.00 S ATOM 0 H CYS A 8 -0.378 2.565 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.313 2.547 -1.362 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.691 1.014 0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.405 0.336 -1.010 1.00 0.00 H new ATOM 125 N ASP A 9 -3.188 3.682 0.921 1.00 0.00 N ATOM 126 CA ASP A 9 -3.168 4.575 2.053 1.00 0.00 C ATOM 127 C ASP A 9 -4.046 3.997 3.128 1.00 0.00 C ATOM 128 O ASP A 9 -5.210 3.699 2.890 1.00 0.00 O ATOM 129 CB ASP A 9 -3.651 5.966 1.689 1.00 0.00 C ATOM 130 CG ASP A 9 -3.474 6.923 2.824 1.00 0.00 C ATOM 131 OD1 ASP A 9 -2.348 7.358 3.076 1.00 0.00 O ATOM 132 OD2 ASP A 9 -4.438 7.245 3.500 1.00 0.00 O ATOM 0 H ASP A 9 -4.070 3.185 0.801 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.140 4.672 2.401 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.102 6.327 0.819 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.703 5.925 1.408 1.00 0.00 H new ATOM 137 N ASN A 10 -3.502 3.850 4.302 1.00 0.00 N ATOM 138 CA ASN A 10 -4.203 3.184 5.396 1.00 0.00 C ATOM 139 C ASN A 10 -5.236 4.071 6.045 1.00 0.00 C ATOM 140 O ASN A 10 -6.197 3.582 6.644 1.00 0.00 O ATOM 141 CB ASN A 10 -3.227 2.646 6.466 1.00 0.00 C ATOM 142 CG ASN A 10 -2.343 1.507 5.976 1.00 0.00 C ATOM 143 OD1 ASN A 10 -2.000 1.427 4.800 1.00 0.00 O ATOM 144 ND2 ASN A 10 -1.953 0.630 6.865 1.00 0.00 N ATOM 0 H ASN A 10 -2.567 4.181 4.541 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.721 2.339 4.943 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.593 3.463 6.809 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.800 2.304 7.328 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.349 -0.144 6.587 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.253 0.720 7.836 1.00 0.00 H new ATOM 151 N ASP A 11 -5.076 5.359 5.894 1.00 0.00 N ATOM 152 CA ASP A 11 -5.961 6.308 6.549 1.00 0.00 C ATOM 153 C ASP A 11 -7.137 6.647 5.674 1.00 0.00 C ATOM 154 O ASP A 11 -8.283 6.518 6.075 1.00 0.00 O ATOM 155 CB ASP A 11 -5.232 7.616 6.882 1.00 0.00 C ATOM 156 CG ASP A 11 -4.096 7.477 7.856 1.00 0.00 C ATOM 157 OD1 ASP A 11 -4.326 7.572 9.070 1.00 0.00 O ATOM 158 OD2 ASP A 11 -2.936 7.327 7.419 1.00 0.00 O ATOM 0 H ASP A 11 -4.343 5.783 5.325 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.302 5.829 7.467 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.848 8.046 5.957 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.954 8.324 7.287 1.00 0.00 H new ATOM 163 N ARG A 12 -6.835 7.083 4.491 1.00 0.00 N ATOM 164 CA ARG A 12 -7.809 7.610 3.560 1.00 0.00 C ATOM 165 C ARG A 12 -8.208 6.598 2.517 1.00 0.00 C ATOM 166 O ARG A 12 -9.322 6.649 1.975 1.00 0.00 O ATOM 167 CB ARG A 12 -7.202 8.818 2.866 1.00 0.00 C ATOM 168 CG ARG A 12 -6.804 9.931 3.812 1.00 0.00 C ATOM 169 CD ARG A 12 -5.755 10.825 3.191 1.00 0.00 C ATOM 170 NE ARG A 12 -4.479 10.109 2.999 1.00 0.00 N ATOM 171 CZ ARG A 12 -3.320 10.680 2.632 1.00 0.00 C ATOM 172 NH1 ARG A 12 -3.264 11.972 2.347 1.00 0.00 N ATOM 173 NH2 ARG A 12 -2.223 9.944 2.541 1.00 0.00 N ATOM 0 H ARG A 12 -5.882 7.086 4.128 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.705 7.877 4.120 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.324 8.499 2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.918 9.208 2.143 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.682 10.522 4.072 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.420 9.505 4.739 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.114 11.196 2.231 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.593 11.695 3.828 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.477 9.101 3.157 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.106 12.544 2.405 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.378 12.395 2.069 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.260 8.946 2.749 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.341 10.375 2.263 1.00 0.00 H new ATOM 187 N GLY A 13 -7.320 5.695 2.227 1.00 0.00 N ATOM 188 CA GLY A 13 -7.557 4.755 1.173 1.00 0.00 C ATOM 189 C GLY A 13 -6.789 5.161 -0.072 1.00 0.00 C ATOM 190 O GLY A 13 -6.230 6.267 -0.110 1.00 0.00 O ATOM 0 H GLY A 13 -6.425 5.589 2.705 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.251 3.758 1.489 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.623 4.706 0.952 1.00 0.00 H new ATOM 194 N PRO A 14 -6.712 4.316 -1.099 1.00 0.00 N ATOM 195 CA PRO A 14 -7.322 2.993 -1.096 1.00 0.00 C ATOM 196 C PRO A 14 -6.471 1.980 -0.331 1.00 0.00 C ATOM 197 O PRO A 14 -5.260 2.152 -0.171 1.00 0.00 O ATOM 198 CB PRO A 14 -7.379 2.634 -2.578 1.00 0.00 C ATOM 199 CG PRO A 14 -6.212 3.341 -3.173 1.00 0.00 C ATOM 200 CD PRO A 14 -6.017 4.595 -2.361 1.00 0.00 C ATOM 0 HA PRO A 14 -8.295 2.983 -0.606 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.311 1.557 -2.729 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.315 2.961 -3.031 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.320 2.715 -3.141 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.396 3.581 -4.220 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.960 4.803 -2.196 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.438 5.465 -2.864 1.00 0.00 H new ATOM 208 N ARG A 15 -7.101 0.964 0.147 1.00 0.00 N ATOM 209 CA ARG A 15 -6.444 -0.064 0.899 1.00 0.00 C ATOM 210 C ARG A 15 -6.351 -1.316 0.053 1.00 0.00 C ATOM 211 O ARG A 15 -7.230 -1.595 -0.781 1.00 0.00 O ATOM 212 CB ARG A 15 -7.223 -0.323 2.194 1.00 0.00 C ATOM 213 CG ARG A 15 -7.236 0.878 3.132 1.00 0.00 C ATOM 214 CD ARG A 15 -8.148 0.668 4.328 1.00 0.00 C ATOM 215 NE ARG A 15 -8.134 1.839 5.225 1.00 0.00 N ATOM 216 CZ ARG A 15 -9.220 2.453 5.720 1.00 0.00 C ATOM 217 NH1 ARG A 15 -10.433 1.966 5.481 1.00 0.00 N ATOM 218 NH2 ARG A 15 -9.078 3.541 6.469 1.00 0.00 N ATOM 0 H ARG A 15 -8.103 0.816 0.028 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.434 0.247 1.166 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -8.249 -0.594 1.946 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.784 -1.176 2.711 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.222 1.074 3.481 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.560 1.762 2.582 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.166 0.483 3.984 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.831 -0.218 4.878 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.223 2.213 5.491 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -10.542 1.122 4.919 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -11.255 2.436 5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.146 3.907 6.666 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.901 4.011 6.847 1.00 0.00 H new ATOM 232 N CYS A 16 -5.282 -2.039 0.222 1.00 0.00 N ATOM 233 CA CYS A 16 -5.063 -3.261 -0.511 1.00 0.00 C ATOM 234 C CYS A 16 -5.936 -4.348 0.019 1.00 0.00 C ATOM 235 O CYS A 16 -6.305 -4.341 1.203 1.00 0.00 O ATOM 236 CB CYS A 16 -3.603 -3.642 -0.466 1.00 0.00 C ATOM 237 SG CYS A 16 -2.549 -2.366 -1.198 1.00 0.00 S ATOM 0 H CYS A 16 -4.533 -1.801 0.873 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.332 -3.105 -1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.304 -3.811 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.457 -4.582 -0.997 1.00 0.00 H new ATOM 242 N CYS A 17 -6.300 -5.254 -0.865 1.00 0.00 N ATOM 243 CA CYS A 17 -7.211 -6.346 -0.553 1.00 0.00 C ATOM 244 C CYS A 17 -6.645 -7.175 0.589 1.00 0.00 C ATOM 245 O CYS A 17 -5.439 -7.340 0.675 1.00 0.00 O ATOM 246 CB CYS A 17 -7.401 -7.195 -1.811 1.00 0.00 C ATOM 247 SG CYS A 17 -8.024 -6.258 -3.247 1.00 0.00 S ATOM 0 H CYS A 17 -5.971 -5.257 -1.830 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.179 -5.958 -0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.448 -7.655 -2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.095 -8.005 -1.589 1.00 0.00 H new ATOM 252 N SER A 18 -7.495 -7.630 1.497 1.00 0.00 N ATOM 253 CA SER A 18 -7.040 -8.411 2.631 1.00 0.00 C ATOM 254 C SER A 18 -6.549 -9.766 2.129 1.00 0.00 C ATOM 255 O SER A 18 -7.338 -10.688 1.887 1.00 0.00 O ATOM 256 CB SER A 18 -8.164 -8.564 3.670 1.00 0.00 C ATOM 257 OG SER A 18 -7.681 -9.114 4.886 1.00 0.00 O ATOM 0 H SER A 18 -8.502 -7.471 1.469 1.00 0.00 H new ATOM 0 HA SER A 18 -6.216 -7.899 3.128 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.615 -7.591 3.864 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.948 -9.205 3.267 1.00 0.00 H new ATOM 0 HG SER A 18 -8.420 -9.196 5.524 1.00 0.00 H new ATOM 263 N GLY A 19 -5.257 -9.854 1.967 1.00 0.00 N ATOM 264 CA GLY A 19 -4.611 -10.993 1.381 1.00 0.00 C ATOM 265 C GLY A 19 -3.485 -10.508 0.506 1.00 0.00 C ATOM 266 O GLY A 19 -2.562 -11.244 0.180 1.00 0.00 O ATOM 0 H GLY A 19 -4.610 -9.117 2.246 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.228 -11.653 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.324 -11.572 0.794 1.00 0.00 H new ATOM 270 N GLN A 20 -3.573 -9.235 0.144 1.00 0.00 N ATOM 271 CA GLN A 20 -2.574 -8.557 -0.642 1.00 0.00 C ATOM 272 C GLN A 20 -1.408 -8.089 0.209 1.00 0.00 C ATOM 273 O GLN A 20 -1.384 -8.338 1.427 1.00 0.00 O ATOM 274 CB GLN A 20 -3.200 -7.409 -1.478 1.00 0.00 C ATOM 275 CG GLN A 20 -3.895 -7.916 -2.713 1.00 0.00 C ATOM 276 CD GLN A 20 -2.930 -8.642 -3.626 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.282 -8.033 -4.464 1.00 0.00 O ATOM 278 NE2 GLN A 20 -2.844 -9.926 -3.492 1.00 0.00 N ATOM 0 H GLN A 20 -4.361 -8.640 0.399 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.164 -9.277 -1.350 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.913 -6.861 -0.862 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.419 -6.705 -1.766 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.705 -8.588 -2.428 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.347 -7.081 -3.248 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.399 -10.403 -2.782 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.221 -10.461 -4.097 1.00 0.00 H new ATOM 287 N GLY A 21 -0.450 -7.439 -0.412 1.00 0.00 N ATOM 288 CA GLY A 21 0.736 -6.981 0.282 1.00 0.00 C ATOM 289 C GLY A 21 0.463 -5.950 1.359 1.00 0.00 C ATOM 290 O GLY A 21 -0.645 -5.398 1.461 1.00 0.00 O ATOM 0 H GLY A 21 -0.469 -7.213 -1.406 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.234 -7.839 0.733 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.428 -6.557 -0.445 1.00 0.00 H new ATOM 294 N ASN A 22 1.474 -5.680 2.136 1.00 0.00 N ATOM 295 CA ASN A 22 1.395 -4.704 3.194 1.00 0.00 C ATOM 296 C ASN A 22 1.693 -3.359 2.610 1.00 0.00 C ATOM 297 O ASN A 22 2.571 -3.240 1.750 1.00 0.00 O ATOM 298 CB ASN A 22 2.392 -5.038 4.315 1.00 0.00 C ATOM 299 CG ASN A 22 2.444 -3.975 5.407 1.00 0.00 C ATOM 300 OD1 ASN A 22 3.410 -3.098 5.329 1.00 0.00 O flip ATOM 301 ND2 ASN A 22 1.638 -3.982 6.341 1.00 0.00 N flip ATOM 0 H ASN A 22 2.384 -6.133 2.055 1.00 0.00 H new ATOM 0 HA ASN A 22 0.396 -4.709 3.631 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.121 -5.995 4.761 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.386 -5.157 3.885 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.896 -4.682 6.369 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.713 -3.288 7.085 1.00 0.00 H new ATOM 308 N CYS A 23 0.970 -2.368 3.041 1.00 0.00 N ATOM 309 CA CYS A 23 1.128 -1.037 2.538 1.00 0.00 C ATOM 310 C CYS A 23 2.374 -0.424 3.142 1.00 0.00 C ATOM 311 O CYS A 23 2.381 -0.021 4.315 1.00 0.00 O ATOM 312 CB CYS A 23 -0.099 -0.204 2.894 1.00 0.00 C ATOM 313 SG CYS A 23 -0.179 1.395 2.050 1.00 0.00 S ATOM 0 H CYS A 23 0.249 -2.462 3.757 1.00 0.00 H new ATOM 0 HA CYS A 23 1.230 -1.060 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.995 -0.775 2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.110 -0.035 3.971 1.00 0.00 H new ATOM 318 N VAL A 24 3.436 -0.398 2.378 1.00 0.00 N ATOM 319 CA VAL A 24 4.670 0.142 2.846 1.00 0.00 C ATOM 320 C VAL A 24 4.803 1.551 2.299 1.00 0.00 C ATOM 321 O VAL A 24 4.896 1.742 1.081 1.00 0.00 O ATOM 322 CB VAL A 24 5.885 -0.671 2.364 1.00 0.00 C ATOM 323 CG1 VAL A 24 7.135 -0.274 3.132 1.00 0.00 C ATOM 324 CG2 VAL A 24 5.642 -2.165 2.437 1.00 0.00 C ATOM 0 H VAL A 24 3.462 -0.750 1.421 1.00 0.00 H new ATOM 0 HA VAL A 24 4.657 0.118 3.936 1.00 0.00 H new ATOM 0 HB VAL A 24 6.039 -0.432 1.312 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.982 -0.860 2.776 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.336 0.786 2.977 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.984 -0.463 4.195 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.528 -2.695 2.087 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.433 -2.450 3.468 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.790 -2.426 1.809 1.00 0.00 H new ATOM 334 N PRO A 25 4.779 2.548 3.165 1.00 0.00 N ATOM 335 CA PRO A 25 4.913 3.924 2.756 1.00 0.00 C ATOM 336 C PRO A 25 6.344 4.220 2.320 1.00 0.00 C ATOM 337 O PRO A 25 7.310 4.012 3.085 1.00 0.00 O ATOM 338 CB PRO A 25 4.549 4.731 4.012 1.00 0.00 C ATOM 339 CG PRO A 25 4.076 3.735 5.020 1.00 0.00 C ATOM 340 CD PRO A 25 4.639 2.412 4.605 1.00 0.00 C ATOM 0 HA PRO A 25 4.278 4.169 1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.412 5.283 4.384 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.772 5.464 3.793 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.415 4.004 6.020 1.00 0.00 H new ATOM 0 HG3 PRO A 25 2.987 3.701 5.051 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.597 2.213 5.086 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.973 1.590 4.869 1.00 0.00 H new ATOM 348 N LEU A 26 6.491 4.652 1.100 1.00 0.00 N ATOM 349 CA LEU A 26 7.770 4.993 0.572 1.00 0.00 C ATOM 350 C LEU A 26 7.795 6.458 0.224 1.00 0.00 C ATOM 351 O LEU A 26 6.989 6.925 -0.584 1.00 0.00 O ATOM 352 CB LEU A 26 8.111 4.132 -0.644 1.00 0.00 C ATOM 353 CG LEU A 26 8.273 2.643 -0.365 1.00 0.00 C ATOM 354 CD1 LEU A 26 8.451 1.867 -1.657 1.00 0.00 C ATOM 355 CD2 LEU A 26 9.457 2.400 0.556 1.00 0.00 C ATOM 0 H LEU A 26 5.719 4.776 0.445 1.00 0.00 H new ATOM 0 HA LEU A 26 8.529 4.797 1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.328 4.261 -1.391 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.036 4.505 -1.084 1.00 0.00 H new ATOM 0 HG LEU A 26 7.366 2.292 0.127 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.565 0.807 -1.432 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.577 2.012 -2.292 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.340 2.225 -2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.558 1.331 0.745 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.367 2.773 0.085 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.297 2.921 1.500 1.00 0.00 H new ATOM 367 N PRO A 27 8.735 7.196 0.802 1.00 0.00 N ATOM 368 CA PRO A 27 8.855 8.659 0.624 1.00 0.00 C ATOM 369 C PRO A 27 9.400 9.057 -0.762 1.00 0.00 C ATOM 370 O PRO A 27 10.241 9.951 -0.886 1.00 0.00 O ATOM 371 CB PRO A 27 9.846 9.054 1.724 1.00 0.00 C ATOM 372 CG PRO A 27 10.682 7.838 1.935 1.00 0.00 C ATOM 373 CD PRO A 27 9.787 6.661 1.691 1.00 0.00 C ATOM 0 HA PRO A 27 7.888 9.157 0.688 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.455 9.906 1.421 1.00 0.00 H new ATOM 0 HB3 PRO A 27 9.328 9.342 2.639 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.532 7.828 1.252 1.00 0.00 H new ATOM 0 HG3 PRO A 27 11.086 7.815 2.947 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.327 5.838 1.222 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.368 6.278 2.621 1.00 0.00 H new ATOM 381 N PHE A 28 8.910 8.399 -1.783 1.00 0.00 N ATOM 382 CA PHE A 28 9.327 8.642 -3.140 1.00 0.00 C ATOM 383 C PHE A 28 8.098 8.701 -4.028 1.00 0.00 C ATOM 384 O PHE A 28 7.748 9.755 -4.560 1.00 0.00 O ATOM 385 CB PHE A 28 10.261 7.522 -3.643 1.00 0.00 C ATOM 386 CG PHE A 28 11.434 7.239 -2.753 1.00 0.00 C ATOM 387 CD1 PHE A 28 12.499 8.117 -2.681 1.00 0.00 C ATOM 388 CD2 PHE A 28 11.459 6.093 -1.977 1.00 0.00 C ATOM 389 CE1 PHE A 28 13.567 7.855 -1.851 1.00 0.00 C ATOM 390 CE2 PHE A 28 12.521 5.829 -1.147 1.00 0.00 C ATOM 391 CZ PHE A 28 13.576 6.709 -1.085 1.00 0.00 C ATOM 0 H PHE A 28 8.202 7.671 -1.693 1.00 0.00 H new ATOM 0 HA PHE A 28 9.872 9.586 -3.174 1.00 0.00 H new ATOM 0 HB2 PHE A 28 9.680 6.607 -3.758 1.00 0.00 H new ATOM 0 HB3 PHE A 28 10.630 7.792 -4.633 1.00 0.00 H new ATOM 0 HD1 PHE A 28 12.494 9.016 -3.280 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.634 5.398 -2.025 1.00 0.00 H new ATOM 0 HE1 PHE A 28 14.395 8.546 -1.801 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.528 4.933 -0.545 1.00 0.00 H new ATOM 0 HZ PHE A 28 14.413 6.502 -0.435 1.00 0.00 H new ATOM 401 N LEU A 29 7.445 7.562 -4.173 1.00 0.00 N ATOM 402 CA LEU A 29 6.263 7.440 -5.016 1.00 0.00 C ATOM 403 C LEU A 29 4.988 7.304 -4.184 1.00 0.00 C ATOM 404 O LEU A 29 3.881 7.284 -4.724 1.00 0.00 O ATOM 405 CB LEU A 29 6.375 6.239 -5.997 1.00 0.00 C ATOM 406 CG LEU A 29 6.313 4.794 -5.415 1.00 0.00 C ATOM 407 CD1 LEU A 29 6.253 3.786 -6.545 1.00 0.00 C ATOM 408 CD2 LEU A 29 7.504 4.472 -4.510 1.00 0.00 C ATOM 0 H LEU A 29 7.717 6.694 -3.711 1.00 0.00 H new ATOM 0 HA LEU A 29 6.205 8.360 -5.598 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.575 6.335 -6.731 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.317 6.339 -6.537 1.00 0.00 H new ATOM 0 HG LEU A 29 5.412 4.735 -4.805 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.210 2.778 -6.132 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.364 3.969 -7.149 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.142 3.885 -7.168 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.409 3.454 -4.133 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.429 4.563 -5.079 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.523 5.169 -3.672 1.00 0.00 H new ATOM 420 N GLY A 30 5.142 7.200 -2.893 1.00 0.00 N ATOM 421 CA GLY A 30 4.015 6.981 -2.037 1.00 0.00 C ATOM 422 C GLY A 30 4.082 5.604 -1.435 1.00 0.00 C ATOM 423 O GLY A 30 5.090 4.908 -1.590 1.00 0.00 O ATOM 0 H GLY A 30 6.039 7.264 -2.412 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.998 7.731 -1.247 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.091 7.094 -2.604 1.00 0.00 H new ATOM 427 N GLY A 31 3.054 5.208 -0.750 1.00 0.00 N ATOM 428 CA GLY A 31 3.034 3.908 -0.157 1.00 0.00 C ATOM 429 C GLY A 31 2.445 2.904 -1.077 1.00 0.00 C ATOM 430 O GLY A 31 1.395 3.137 -1.655 1.00 0.00 O ATOM 0 H GLY A 31 2.217 5.768 -0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.049 3.611 0.107 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.459 3.937 0.769 1.00 0.00 H new ATOM 434 N VAL A 32 3.104 1.801 -1.207 1.00 0.00 N ATOM 435 CA VAL A 32 2.679 0.737 -2.097 1.00 0.00 C ATOM 436 C VAL A 32 2.669 -0.578 -1.354 1.00 0.00 C ATOM 437 O VAL A 32 3.457 -0.788 -0.418 1.00 0.00 O ATOM 438 CB VAL A 32 3.575 0.605 -3.378 1.00 0.00 C ATOM 439 CG1 VAL A 32 3.425 1.810 -4.294 1.00 0.00 C ATOM 440 CG2 VAL A 32 5.043 0.396 -3.018 1.00 0.00 C ATOM 0 H VAL A 32 3.964 1.597 -0.699 1.00 0.00 H new ATOM 0 HA VAL A 32 1.676 0.996 -2.435 1.00 0.00 H new ATOM 0 HB VAL A 32 3.226 -0.277 -3.915 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.061 1.682 -5.170 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.386 1.900 -4.610 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.721 2.713 -3.759 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.633 0.309 -3.931 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.399 1.246 -2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.147 -0.516 -2.430 1.00 0.00 H new ATOM 450 N CYS A 33 1.768 -1.436 -1.726 1.00 0.00 N ATOM 451 CA CYS A 33 1.684 -2.728 -1.103 1.00 0.00 C ATOM 452 C CYS A 33 2.666 -3.700 -1.684 1.00 0.00 C ATOM 453 O CYS A 33 2.627 -4.006 -2.886 1.00 0.00 O ATOM 454 CB CYS A 33 0.283 -3.296 -1.146 1.00 0.00 C ATOM 455 SG CYS A 33 -0.888 -2.427 -0.083 1.00 0.00 S ATOM 0 H CYS A 33 1.078 -1.267 -2.458 1.00 0.00 H new ATOM 0 HA CYS A 33 1.946 -2.574 -0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.080 -3.264 -2.173 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.317 -4.345 -0.852 1.00 0.00 H new ATOM 460 N ALA A 34 3.525 -4.184 -0.829 1.00 0.00 N ATOM 461 CA ALA A 34 4.522 -5.147 -1.169 1.00 0.00 C ATOM 462 C ALA A 34 4.273 -6.370 -0.323 1.00 0.00 C ATOM 463 O ALA A 34 3.930 -6.249 0.859 1.00 0.00 O ATOM 464 CB ALA A 34 5.913 -4.584 -0.913 1.00 0.00 C ATOM 0 H ALA A 34 3.546 -3.907 0.152 1.00 0.00 H new ATOM 0 HA ALA A 34 4.467 -5.402 -2.227 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.662 -5.331 -1.177 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.061 -3.691 -1.520 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.013 -4.327 0.142 1.00 0.00 H new ATOM 470 N VAL A 35 4.379 -7.519 -0.905 1.00 0.00 N ATOM 471 CA VAL A 35 4.108 -8.734 -0.195 1.00 0.00 C ATOM 472 C VAL A 35 5.401 -9.461 0.169 1.00 0.00 C ATOM 473 O VAL A 35 6.077 -10.019 -0.723 1.00 0.00 O ATOM 474 CB VAL A 35 3.071 -9.647 -0.937 1.00 0.00 C ATOM 475 CG1 VAL A 35 3.502 -9.992 -2.350 1.00 0.00 C ATOM 476 CG2 VAL A 35 2.774 -10.903 -0.141 1.00 0.00 C ATOM 477 OXT VAL A 35 5.758 -9.470 1.361 1.00 0.00 O ATOM 0 H VAL A 35 4.654 -7.646 -1.879 1.00 0.00 H new ATOM 0 HA VAL A 35 3.626 -8.463 0.745 1.00 0.00 H new ATOM 0 HB VAL A 35 2.152 -9.066 -1.019 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.747 -10.625 -2.816 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.615 -9.076 -2.930 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.454 -10.523 -2.321 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.052 -11.514 -0.682 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.694 -11.469 0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.362 -10.629 0.830 1.00 0.00 H new