USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 177 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.164 K(o=-0.16,f=-1.7!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -3.62! C(o=-3.6!,f=-6.6!) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.857 F(o=-2.1,f=-0.86) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -38:sc= 0.196 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 5.608 -2.943 7.358 1.00 0.00 N ATOM 28 CA CYS A 2 4.404 -2.118 7.036 1.00 0.00 C ATOM 29 C CYS A 2 4.820 -0.908 6.198 1.00 0.00 C ATOM 30 O CYS A 2 5.977 -0.536 6.165 1.00 0.00 O ATOM 31 CB CYS A 2 3.779 -1.720 8.388 1.00 0.00 C ATOM 32 SG CYS A 2 4.165 -0.005 8.860 1.00 0.00 S ATOM 0 HA CYS A 2 3.670 -2.661 6.441 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.697 -1.843 8.334 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.139 -2.396 9.164 1.00 0.00 H new ATOM 37 N LYS A 3 3.898 -0.303 5.509 1.00 0.00 N ATOM 38 CA LYS A 3 4.260 0.862 4.666 1.00 0.00 C ATOM 39 C LYS A 3 3.466 2.097 5.083 1.00 0.00 C ATOM 40 O LYS A 3 2.296 2.018 5.410 1.00 0.00 O ATOM 41 CB LYS A 3 3.887 0.437 3.248 1.00 0.00 C ATOM 42 CG LYS A 3 4.981 -0.473 2.682 1.00 0.00 C ATOM 43 CD LYS A 3 4.637 -0.849 1.240 1.00 0.00 C ATOM 44 CE LYS A 3 5.918 -0.904 0.405 1.00 0.00 C ATOM 45 NZ LYS A 3 5.974 -2.299 -0.118 1.00 0.00 N ATOM 0 H LYS A 3 2.912 -0.565 5.494 1.00 0.00 H new ATOM 0 HA LYS A 3 5.313 1.128 4.757 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.931 -0.086 3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.766 1.315 2.614 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.945 0.035 2.716 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.072 -1.372 3.291 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.133 -1.815 1.216 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.947 -0.119 0.818 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.892 -0.178 -0.408 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.795 -0.673 1.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.826 -2.417 -0.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.005 -2.967 0.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.130 -2.487 -0.696 1.00 0.00 H new ATOM 59 N GLN A 4 4.092 3.241 5.065 1.00 0.00 N ATOM 60 CA GLN A 4 3.374 4.485 5.446 1.00 0.00 C ATOM 61 C GLN A 4 2.060 4.561 4.680 1.00 0.00 C ATOM 62 O GLN A 4 1.991 4.205 3.520 1.00 0.00 O ATOM 63 CB GLN A 4 4.302 5.617 5.014 1.00 0.00 C ATOM 64 CG GLN A 4 3.691 6.965 5.403 1.00 0.00 C ATOM 65 CD GLN A 4 4.771 7.855 6.020 1.00 0.00 C ATOM 66 OE1 GLN A 4 5.947 7.657 5.781 1.00 0.00 O ATOM 67 NE2 GLN A 4 4.423 8.834 6.808 1.00 0.00 N ATOM 0 H GLN A 4 5.070 3.366 4.803 1.00 0.00 H new ATOM 0 HA GLN A 4 3.141 4.531 6.510 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.278 5.500 5.486 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.462 5.577 3.937 1.00 0.00 H new ATOM 0 HG2 GLN A 4 3.263 7.449 4.525 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.878 6.816 6.113 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.437 9.001 7.009 1.00 0.00 H new ATOM 0 HE22 GLN A 4 5.137 9.433 7.223 1.00 0.00 H new ATOM 76 N SER A 5 1.016 5.019 5.302 1.00 0.00 N ATOM 77 CA SER A 5 -0.274 5.105 4.574 1.00 0.00 C ATOM 78 C SER A 5 -0.176 6.175 3.492 1.00 0.00 C ATOM 79 O SER A 5 -0.357 7.351 3.739 1.00 0.00 O ATOM 80 CB SER A 5 -1.314 5.476 5.630 1.00 0.00 C ATOM 81 OG SER A 5 -1.454 4.400 6.548 1.00 0.00 O ATOM 0 H SER A 5 0.998 5.334 6.272 1.00 0.00 H new ATOM 0 HA SER A 5 -0.540 4.172 4.077 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.009 6.381 6.156 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.271 5.691 5.155 1.00 0.00 H new ATOM 0 HG SER A 5 -2.120 4.635 7.228 1.00 0.00 H new ATOM 87 N GLY A 6 0.122 5.766 2.294 1.00 0.00 N ATOM 88 CA GLY A 6 0.251 6.739 1.177 1.00 0.00 C ATOM 89 C GLY A 6 1.504 6.412 0.363 1.00 0.00 C ATOM 90 O GLY A 6 1.818 7.079 -0.602 1.00 0.00 O ATOM 0 H GLY A 6 0.283 4.792 2.038 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.632 6.697 0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.313 7.754 1.569 1.00 0.00 H new ATOM 94 N GLU A 7 2.225 5.386 0.738 1.00 0.00 N ATOM 95 CA GLU A 7 3.454 5.032 -0.038 1.00 0.00 C ATOM 96 C GLU A 7 3.093 4.127 -1.207 1.00 0.00 C ATOM 97 O GLU A 7 1.950 3.798 -1.420 1.00 0.00 O ATOM 98 CB GLU A 7 4.363 4.281 0.931 1.00 0.00 C ATOM 99 CG GLU A 7 5.264 5.277 1.663 1.00 0.00 C ATOM 100 CD GLU A 7 6.117 4.530 2.690 1.00 0.00 C ATOM 101 OE1 GLU A 7 5.897 3.343 2.863 1.00 0.00 O ATOM 102 OE2 GLU A 7 6.979 5.158 3.283 1.00 0.00 O ATOM 0 H GLU A 7 2.021 4.785 1.536 1.00 0.00 H new ATOM 0 HA GLU A 7 3.938 5.921 -0.441 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.763 3.721 1.649 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.970 3.556 0.389 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.905 5.797 0.951 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.659 6.035 2.159 1.00 0.00 H new ATOM 109 N MET A 8 4.065 3.719 -1.957 1.00 0.00 N ATOM 110 CA MET A 8 3.785 2.823 -3.118 1.00 0.00 C ATOM 111 C MET A 8 3.282 1.466 -2.615 1.00 0.00 C ATOM 112 O MET A 8 4.033 0.691 -2.056 1.00 0.00 O ATOM 113 CB MET A 8 5.128 2.671 -3.832 1.00 0.00 C ATOM 114 CG MET A 8 4.885 2.256 -5.284 1.00 0.00 C ATOM 115 SD MET A 8 6.164 2.971 -6.344 1.00 0.00 S ATOM 116 CE MET A 8 5.537 2.326 -7.914 1.00 0.00 C ATOM 0 H MET A 8 5.046 3.963 -1.823 1.00 0.00 H new ATOM 0 HA MET A 8 3.018 3.223 -3.782 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.679 3.611 -3.798 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.739 1.924 -3.326 1.00 0.00 H new ATOM 0 HG2 MET A 8 4.895 1.169 -5.368 1.00 0.00 H new ATOM 0 HG3 MET A 8 3.900 2.592 -5.609 1.00 0.00 H new ATOM 0 HE1 MET A 8 6.187 2.651 -8.726 1.00 0.00 H new ATOM 0 HE2 MET A 8 5.518 1.237 -7.878 1.00 0.00 H new ATOM 0 HE3 MET A 8 4.528 2.701 -8.085 1.00 0.00 H new ATOM 126 N CYS A 9 2.020 1.167 -2.797 1.00 0.00 N ATOM 127 CA CYS A 9 1.501 -0.146 -2.307 1.00 0.00 C ATOM 128 C CYS A 9 1.254 -1.110 -3.462 1.00 0.00 C ATOM 129 O CYS A 9 1.579 -0.844 -4.602 1.00 0.00 O ATOM 130 CB CYS A 9 0.184 0.167 -1.603 1.00 0.00 C ATOM 131 SG CYS A 9 -1.047 0.684 -2.823 1.00 0.00 S ATOM 0 H CYS A 9 1.335 1.766 -3.257 1.00 0.00 H new ATOM 0 HA CYS A 9 2.221 -0.626 -1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.170 -0.712 -1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.333 0.955 -0.865 1.00 0.00 H new ATOM 136 N ASN A 10 0.674 -2.233 -3.156 1.00 0.00 N ATOM 137 CA ASN A 10 0.383 -3.249 -4.210 1.00 0.00 C ATOM 138 C ASN A 10 -1.060 -3.747 -4.079 1.00 0.00 C ATOM 139 O ASN A 10 -1.579 -3.890 -2.991 1.00 0.00 O ATOM 140 CB ASN A 10 1.367 -4.393 -3.945 1.00 0.00 C ATOM 141 CG ASN A 10 2.535 -4.301 -4.928 1.00 0.00 C ATOM 142 OD1 ASN A 10 2.514 -4.917 -5.975 1.00 0.00 O ATOM 143 ND2 ASN A 10 3.562 -3.552 -4.633 1.00 0.00 N ATOM 0 H ASN A 10 0.385 -2.496 -2.214 1.00 0.00 H new ATOM 0 HA ASN A 10 0.492 -2.842 -5.215 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.735 -4.340 -2.921 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.862 -5.353 -4.053 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.347 -3.484 -5.281 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.580 -3.035 -3.754 1.00 0.00 H new ATOM 150 N LEU A 11 -1.712 -4.009 -5.179 1.00 0.00 N ATOM 151 CA LEU A 11 -3.122 -4.494 -5.112 1.00 0.00 C ATOM 152 C LEU A 11 -3.159 -5.970 -4.699 1.00 0.00 C ATOM 153 O LEU A 11 -4.074 -6.414 -4.037 1.00 0.00 O ATOM 154 CB LEU A 11 -3.666 -4.315 -6.529 1.00 0.00 C ATOM 155 CG LEU A 11 -3.762 -2.823 -6.851 1.00 0.00 C ATOM 156 CD1 LEU A 11 -2.645 -2.436 -7.820 1.00 0.00 C ATOM 157 CD2 LEU A 11 -5.118 -2.527 -7.494 1.00 0.00 C ATOM 0 H LEU A 11 -1.331 -3.909 -6.120 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.713 -3.949 -4.376 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.013 -4.812 -7.247 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.648 -4.781 -6.615 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.661 -2.247 -5.931 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.714 -1.373 -8.049 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.678 -2.647 -7.363 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.745 -3.012 -8.740 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.187 -1.464 -7.724 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.219 -3.104 -8.413 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.916 -2.802 -6.804 1.00 0.00 H new ATOM 169 N LEU A 12 -2.171 -6.731 -5.084 1.00 0.00 N ATOM 170 CA LEU A 12 -2.155 -8.176 -4.711 1.00 0.00 C ATOM 171 C LEU A 12 -1.019 -8.454 -3.722 1.00 0.00 C ATOM 172 O LEU A 12 -0.759 -9.585 -3.362 1.00 0.00 O ATOM 173 CB LEU A 12 -1.922 -8.924 -6.023 1.00 0.00 C ATOM 174 CG LEU A 12 -3.077 -9.897 -6.268 1.00 0.00 C ATOM 175 CD1 LEU A 12 -3.337 -10.709 -4.998 1.00 0.00 C ATOM 176 CD2 LEU A 12 -4.337 -9.107 -6.631 1.00 0.00 C ATOM 0 H LEU A 12 -1.375 -6.416 -5.639 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.080 -8.487 -4.226 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.847 -8.217 -6.849 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.978 -9.467 -5.982 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.819 -10.571 -7.085 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.160 -11.403 -5.172 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.440 -11.269 -4.734 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.597 -10.035 -4.182 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.162 -9.798 -6.806 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.594 -8.435 -5.812 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.154 -8.524 -7.534 1.00 0.00 H new ATOM 188 N ASP A 13 -0.343 -7.430 -3.281 1.00 0.00 N ATOM 189 CA ASP A 13 0.776 -7.629 -2.313 1.00 0.00 C ATOM 190 C ASP A 13 1.005 -6.345 -1.512 1.00 0.00 C ATOM 191 O ASP A 13 2.121 -5.892 -1.350 1.00 0.00 O ATOM 192 CB ASP A 13 1.998 -7.948 -3.175 1.00 0.00 C ATOM 193 CG ASP A 13 3.168 -8.342 -2.271 1.00 0.00 C ATOM 194 OD1 ASP A 13 2.938 -8.548 -1.091 1.00 0.00 O ATOM 195 OD2 ASP A 13 4.276 -8.430 -2.775 1.00 0.00 O ATOM 0 H ASP A 13 -0.516 -6.461 -3.549 1.00 0.00 H new ATOM 0 HA ASP A 13 0.569 -8.424 -1.596 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.768 -8.760 -3.865 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.267 -7.082 -3.780 1.00 0.00 H new ATOM 200 N GLN A 14 -0.045 -5.753 -1.017 1.00 0.00 N ATOM 201 CA GLN A 14 0.110 -4.494 -0.234 1.00 0.00 C ATOM 202 C GLN A 14 0.419 -4.814 1.231 1.00 0.00 C ATOM 203 O GLN A 14 -0.037 -5.799 1.779 1.00 0.00 O ATOM 204 CB GLN A 14 -1.239 -3.768 -0.386 1.00 0.00 C ATOM 205 CG GLN A 14 -1.660 -3.109 0.936 1.00 0.00 C ATOM 206 CD GLN A 14 -2.252 -4.167 1.869 1.00 0.00 C ATOM 207 OE1 GLN A 14 -1.842 -4.290 3.008 1.00 0.00 O ATOM 208 NE2 GLN A 14 -3.207 -4.941 1.433 1.00 0.00 N ATOM 0 H GLN A 14 -1.004 -6.085 -1.120 1.00 0.00 H new ATOM 0 HA GLN A 14 0.936 -3.877 -0.587 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.163 -3.011 -1.166 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.004 -4.477 -0.703 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.800 -2.634 1.408 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.393 -2.325 0.746 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.551 -4.838 0.478 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.610 -5.649 2.047 1.00 0.00 H new ATOM 217 N ASN A 15 1.184 -3.974 1.867 1.00 0.00 N ATOM 218 CA ASN A 15 1.522 -4.201 3.297 1.00 0.00 C ATOM 219 C ASN A 15 1.384 -2.889 4.071 1.00 0.00 C ATOM 220 O ASN A 15 2.240 -2.526 4.853 1.00 0.00 O ATOM 221 CB ASN A 15 2.977 -4.672 3.293 1.00 0.00 C ATOM 222 CG ASN A 15 3.165 -5.746 2.220 1.00 0.00 C ATOM 223 OD1 ASN A 15 3.328 -5.388 0.975 1.00 0.00 O flip ATOM 224 ND2 ASN A 15 3.162 -6.924 2.516 1.00 0.00 N flip ATOM 0 H ASN A 15 1.592 -3.135 1.455 1.00 0.00 H new ATOM 0 HA ASN A 15 0.865 -4.929 3.772 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.642 -3.830 3.100 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.244 -5.071 4.272 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.035 -7.205 3.488 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.287 -7.632 1.792 1.00 0.00 H new ATOM 231 N CYS A 16 0.312 -2.171 3.858 1.00 0.00 N ATOM 232 CA CYS A 16 0.135 -0.884 4.587 1.00 0.00 C ATOM 233 C CYS A 16 0.241 -1.132 6.090 1.00 0.00 C ATOM 234 O CYS A 16 0.123 -2.248 6.556 1.00 0.00 O ATOM 235 CB CYS A 16 -1.265 -0.379 4.229 1.00 0.00 C ATOM 236 SG CYS A 16 -1.518 -0.437 2.433 1.00 0.00 S ATOM 0 H CYS A 16 -0.441 -2.419 3.216 1.00 0.00 H new ATOM 0 HA CYS A 16 0.897 -0.154 4.313 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.017 -0.989 4.729 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.393 0.642 4.588 1.00 0.00 H new ATOM 241 N CYS A 17 0.488 -0.109 6.849 1.00 0.00 N ATOM 242 CA CYS A 17 0.630 -0.292 8.317 1.00 0.00 C ATOM 243 C CYS A 17 -0.730 -0.486 8.995 1.00 0.00 C ATOM 244 O CYS A 17 -0.845 -1.220 9.956 1.00 0.00 O ATOM 245 CB CYS A 17 1.310 0.986 8.803 1.00 0.00 C ATOM 246 SG CYS A 17 2.594 0.560 10.005 1.00 0.00 S ATOM 0 H CYS A 17 0.598 0.849 6.518 1.00 0.00 H new ATOM 0 HA CYS A 17 1.206 -1.185 8.560 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.748 1.522 7.961 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.576 1.652 9.258 1.00 0.00 H new ATOM 251 N ASP A 18 -1.762 0.157 8.521 1.00 0.00 N ATOM 252 CA ASP A 18 -3.089 -0.024 9.183 1.00 0.00 C ATOM 253 C ASP A 18 -4.247 0.383 8.265 1.00 0.00 C ATOM 254 O ASP A 18 -5.149 1.085 8.678 1.00 0.00 O ATOM 255 CB ASP A 18 -3.045 0.890 10.406 1.00 0.00 C ATOM 256 CG ASP A 18 -2.572 2.283 9.986 1.00 0.00 C ATOM 257 OD1 ASP A 18 -2.539 2.542 8.794 1.00 0.00 O ATOM 258 OD2 ASP A 18 -2.250 3.067 10.863 1.00 0.00 O ATOM 0 H ASP A 18 -1.748 0.788 7.720 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.260 -1.070 9.439 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.033 0.952 10.862 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.372 0.477 11.158 1.00 0.00 H new ATOM 263 N GLY A 19 -4.250 -0.049 7.034 1.00 0.00 N ATOM 264 CA GLY A 19 -5.371 0.325 6.137 1.00 0.00 C ATOM 265 C GLY A 19 -5.434 -0.651 4.964 1.00 0.00 C ATOM 266 O GLY A 19 -5.659 -1.833 5.129 1.00 0.00 O ATOM 0 H GLY A 19 -3.530 -0.639 6.616 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.312 0.309 6.687 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.233 1.342 5.770 1.00 0.00 H new ATOM 270 N TYR A 20 -5.242 -0.152 3.782 1.00 0.00 N ATOM 271 CA TYR A 20 -5.288 -1.015 2.574 1.00 0.00 C ATOM 272 C TYR A 20 -4.580 -0.317 1.416 1.00 0.00 C ATOM 273 O TYR A 20 -4.152 0.811 1.529 1.00 0.00 O ATOM 274 CB TYR A 20 -6.772 -1.166 2.264 1.00 0.00 C ATOM 275 CG TYR A 20 -7.262 -2.506 2.750 1.00 0.00 C ATOM 276 CD1 TYR A 20 -6.550 -3.669 2.436 1.00 0.00 C ATOM 277 CD2 TYR A 20 -8.433 -2.586 3.513 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.007 -4.912 2.885 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.891 -3.830 3.962 1.00 0.00 C ATOM 280 CZ TYR A 20 -8.178 -4.993 3.648 1.00 0.00 C ATOM 281 OH TYR A 20 -8.631 -6.219 4.090 1.00 0.00 O ATOM 0 H TYR A 20 -5.052 0.833 3.597 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.797 -1.976 2.726 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.336 -0.366 2.744 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.940 -1.075 1.191 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.647 -3.607 1.847 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.983 -1.688 3.755 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.457 -5.809 2.643 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.794 -3.893 4.551 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.455 -6.097 4.606 1.00 0.00 H new ATOM 291 N CYS A 21 -4.462 -0.970 0.300 1.00 0.00 N ATOM 292 CA CYS A 21 -3.791 -0.320 -0.858 1.00 0.00 C ATOM 293 C CYS A 21 -4.817 -0.029 -1.956 1.00 0.00 C ATOM 294 O CYS A 21 -5.434 -0.926 -2.498 1.00 0.00 O ATOM 295 CB CYS A 21 -2.748 -1.332 -1.337 1.00 0.00 C ATOM 296 SG CYS A 21 -2.232 -0.938 -3.031 1.00 0.00 S ATOM 0 H CYS A 21 -4.798 -1.919 0.137 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.330 0.632 -0.594 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.884 -1.318 -0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.163 -2.339 -1.300 1.00 0.00 H new ATOM 301 N ILE A 22 -4.993 1.215 -2.294 1.00 0.00 N ATOM 302 CA ILE A 22 -5.967 1.566 -3.364 1.00 0.00 C ATOM 303 C ILE A 22 -5.223 2.231 -4.520 1.00 0.00 C ATOM 304 O ILE A 22 -4.420 3.115 -4.317 1.00 0.00 O ATOM 305 CB ILE A 22 -6.961 2.540 -2.722 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.239 3.451 -1.712 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.067 1.749 -2.017 1.00 0.00 C ATOM 308 CD1 ILE A 22 -6.068 2.727 -0.373 1.00 0.00 C ATOM 0 H ILE A 22 -4.504 2.006 -1.876 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.483 0.692 -3.762 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.402 3.165 -3.499 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.264 3.740 -2.104 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.809 4.369 -1.567 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.774 2.441 -1.560 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.588 1.125 -2.743 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.627 1.117 -1.245 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.556 3.382 0.332 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.047 2.461 0.024 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.478 1.822 -0.521 1.00 0.00 H new ATOM 320 N VAL A 23 -5.473 1.796 -5.729 1.00 0.00 N ATOM 321 CA VAL A 23 -4.768 2.388 -6.904 1.00 0.00 C ATOM 322 C VAL A 23 -3.269 2.064 -6.830 1.00 0.00 C ATOM 323 O VAL A 23 -2.805 1.114 -7.429 1.00 0.00 O ATOM 324 CB VAL A 23 -5.024 3.897 -6.822 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.525 4.571 -8.100 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.526 4.148 -6.672 1.00 0.00 C ATOM 0 H VAL A 23 -6.137 1.054 -5.952 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.127 1.986 -7.851 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.494 4.309 -5.963 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.708 5.644 -8.041 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.456 4.391 -8.213 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.055 4.160 -8.959 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.712 5.220 -6.613 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.052 3.735 -7.533 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.886 3.667 -5.762 1.00 0.00 H new ATOM 336 N LEU A 24 -2.509 2.834 -6.103 1.00 0.00 N ATOM 337 CA LEU A 24 -1.047 2.554 -5.994 1.00 0.00 C ATOM 338 C LEU A 24 -0.481 3.182 -4.728 1.00 0.00 C ATOM 339 O LEU A 24 0.711 3.387 -4.601 1.00 0.00 O ATOM 340 CB LEU A 24 -0.431 3.199 -7.231 1.00 0.00 C ATOM 341 CG LEU A 24 -0.169 2.123 -8.280 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.499 2.676 -9.665 1.00 0.00 C ATOM 343 CD2 LEU A 24 1.303 1.715 -8.224 1.00 0.00 C ATOM 0 H LEU A 24 -2.835 3.646 -5.579 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.834 1.486 -5.939 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.102 3.959 -7.632 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.500 3.702 -6.968 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.794 1.253 -8.082 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.313 1.909 -10.417 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.548 2.970 -9.699 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.128 3.544 -9.869 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.496 0.946 -8.972 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.929 2.584 -8.427 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.535 1.324 -7.233 1.00 0.00 H new ATOM 355 N VAL A 25 -1.322 3.493 -3.787 1.00 0.00 N ATOM 356 CA VAL A 25 -0.823 4.111 -2.535 1.00 0.00 C ATOM 357 C VAL A 25 -1.500 3.492 -1.308 1.00 0.00 C ATOM 358 O VAL A 25 -2.703 3.311 -1.270 1.00 0.00 O ATOM 359 CB VAL A 25 -1.175 5.598 -2.643 1.00 0.00 C ATOM 360 CG1 VAL A 25 -0.058 6.336 -3.382 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.495 5.781 -3.403 1.00 0.00 C ATOM 0 H VAL A 25 -2.330 3.346 -3.831 1.00 0.00 H new ATOM 0 HA VAL A 25 0.248 3.952 -2.414 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.285 6.006 -1.638 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.309 7.394 -3.458 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.877 6.224 -2.833 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.055 5.917 -4.382 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.731 6.843 -3.471 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.398 5.366 -4.406 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.295 5.265 -2.872 1.00 0.00 H new ATOM 371 N CYS A 26 -0.730 3.179 -0.300 1.00 0.00 N ATOM 372 CA CYS A 26 -1.312 2.587 0.940 1.00 0.00 C ATOM 373 C CYS A 26 -2.142 3.634 1.684 1.00 0.00 C ATOM 374 O CYS A 26 -1.964 4.822 1.508 1.00 0.00 O ATOM 375 CB CYS A 26 -0.107 2.169 1.786 1.00 0.00 C ATOM 376 SG CYS A 26 0.153 0.382 1.644 1.00 0.00 S ATOM 0 H CYS A 26 0.282 3.308 -0.282 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.972 1.747 0.723 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.784 2.703 1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.272 2.440 2.829 1.00 0.00 H new ATOM 381 N THR A 27 -3.044 3.202 2.518 1.00 0.00 N ATOM 382 CA THR A 27 -3.882 4.173 3.278 1.00 0.00 C ATOM 383 C THR A 27 -4.184 3.627 4.678 1.00 0.00 C ATOM 384 O THR A 27 -3.684 2.560 4.994 1.00 0.00 O ATOM 385 CB THR A 27 -5.170 4.315 2.464 1.00 0.00 C ATOM 386 OG1 THR A 27 -5.892 5.451 2.917 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.030 3.062 2.634 1.00 0.00 C ATOM 388 OXT THR A 27 -4.907 4.285 5.406 1.00 0.00 O ATOM 0 H THR A 27 -3.239 2.219 2.707 1.00 0.00 H new ATOM 0 HA THR A 27 -3.382 5.132 3.413 1.00 0.00 H new ATOM 0 HB THR A 27 -4.919 4.438 1.410 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.819 5.518 3.892 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.946 3.168 2.053 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.477 2.191 2.284 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.281 2.933 3.687 1.00 0.00 H new