USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=5 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= -0.0778 X(o=-0.078,f=-0.52) USER MOD Single : A 5 SER OG : rot -74:sc= 0.799 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.384 X(o=-0.38,f=-0.19) USER MOD Single : A 14 GLN :FLIP amide:sc= -3.61! C(o=-7.1!,f=-3.6!) USER MOD Single : A 15 ASN :FLIP amide:sc= -1.66 F(o=-3!,f=-1.7) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -39:sc= 0.5 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 6.164 -1.967 8.124 1.00 0.00 N ATOM 28 CA CYS A 2 4.872 -1.531 7.524 1.00 0.00 C ATOM 29 C CYS A 2 5.111 -0.379 6.540 1.00 0.00 C ATOM 30 O CYS A 2 6.149 0.253 6.551 1.00 0.00 O ATOM 31 CB CYS A 2 4.003 -1.118 8.722 1.00 0.00 C ATOM 32 SG CYS A 2 4.046 0.675 9.012 1.00 0.00 S ATOM 0 HA CYS A 2 4.381 -2.312 6.943 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.974 -1.432 8.548 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.348 -1.638 9.616 1.00 0.00 H new ATOM 37 N LYS A 3 4.163 -0.105 5.686 1.00 0.00 N ATOM 38 CA LYS A 3 4.346 0.995 4.707 1.00 0.00 C ATOM 39 C LYS A 3 3.497 2.197 5.111 1.00 0.00 C ATOM 40 O LYS A 3 2.309 2.079 5.332 1.00 0.00 O ATOM 41 CB LYS A 3 3.864 0.413 3.380 1.00 0.00 C ATOM 42 CG LYS A 3 4.863 -0.636 2.892 1.00 0.00 C ATOM 43 CD LYS A 3 5.004 -0.543 1.372 1.00 0.00 C ATOM 44 CE LYS A 3 6.445 -0.871 0.974 1.00 0.00 C ATOM 45 NZ LYS A 3 6.923 0.334 0.241 1.00 0.00 N ATOM 0 H LYS A 3 3.271 -0.597 5.627 1.00 0.00 H new ATOM 0 HA LYS A 3 5.378 1.342 4.649 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.879 -0.037 3.504 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.761 1.206 2.639 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.831 -0.479 3.367 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.526 -1.633 3.176 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.315 -1.236 0.889 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.740 0.458 1.032 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.061 -1.071 1.851 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.489 -1.760 0.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.906 0.187 -0.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.321 0.495 -0.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.876 1.163 0.868 1.00 0.00 H new ATOM 59 N GLN A 4 4.090 3.355 5.201 1.00 0.00 N ATOM 60 CA GLN A 4 3.305 4.556 5.581 1.00 0.00 C ATOM 61 C GLN A 4 2.000 4.569 4.799 1.00 0.00 C ATOM 62 O GLN A 4 1.993 4.389 3.602 1.00 0.00 O ATOM 63 CB GLN A 4 4.176 5.734 5.165 1.00 0.00 C ATOM 64 CG GLN A 4 3.525 7.041 5.620 1.00 0.00 C ATOM 65 CD GLN A 4 4.415 7.720 6.662 1.00 0.00 C ATOM 66 OE1 GLN A 4 5.012 7.062 7.492 1.00 0.00 O ATOM 67 NE2 GLN A 4 4.529 9.020 6.655 1.00 0.00 N ATOM 0 H GLN A 4 5.082 3.519 5.028 1.00 0.00 H new ATOM 0 HA GLN A 4 3.058 4.584 6.642 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.169 5.638 5.605 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.306 5.738 4.083 1.00 0.00 H new ATOM 0 HG2 GLN A 4 3.377 7.702 4.766 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.540 6.841 6.042 1.00 0.00 H new ATOM 0 HE21 GLN A 4 4.028 9.572 5.959 1.00 0.00 H new ATOM 0 HE22 GLN A 4 5.119 9.484 7.346 1.00 0.00 H new ATOM 76 N SER A 5 0.893 4.776 5.446 1.00 0.00 N ATOM 77 CA SER A 5 -0.382 4.793 4.686 1.00 0.00 C ATOM 78 C SER A 5 -0.341 5.939 3.675 1.00 0.00 C ATOM 79 O SER A 5 -0.589 7.084 3.998 1.00 0.00 O ATOM 80 CB SER A 5 -1.479 5.009 5.726 1.00 0.00 C ATOM 81 OG SER A 5 -1.814 3.759 6.318 1.00 0.00 O ATOM 0 H SER A 5 0.814 4.932 6.451 1.00 0.00 H new ATOM 0 HA SER A 5 -0.557 3.872 4.129 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.140 5.708 6.491 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.359 5.451 5.258 1.00 0.00 H new ATOM 0 HG SER A 5 -2.336 3.226 5.683 1.00 0.00 H new ATOM 87 N GLY A 6 -0.012 5.629 2.454 1.00 0.00 N ATOM 88 CA GLY A 6 0.071 6.682 1.404 1.00 0.00 C ATOM 89 C GLY A 6 1.335 6.462 0.565 1.00 0.00 C ATOM 90 O GLY A 6 1.614 7.202 -0.358 1.00 0.00 O ATOM 0 H GLY A 6 0.205 4.685 2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.813 6.647 0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.093 7.670 1.864 1.00 0.00 H new ATOM 94 N GLU A 7 2.102 5.447 0.873 1.00 0.00 N ATOM 95 CA GLU A 7 3.342 5.183 0.083 1.00 0.00 C ATOM 96 C GLU A 7 3.029 4.249 -1.077 1.00 0.00 C ATOM 97 O GLU A 7 1.896 3.919 -1.331 1.00 0.00 O ATOM 98 CB GLU A 7 4.309 4.509 1.056 1.00 0.00 C ATOM 99 CG GLU A 7 5.191 5.570 1.721 1.00 0.00 C ATOM 100 CD GLU A 7 6.289 6.004 0.746 1.00 0.00 C ATOM 101 OE1 GLU A 7 5.978 6.196 -0.417 1.00 0.00 O ATOM 102 OE2 GLU A 7 7.421 6.136 1.181 1.00 0.00 O ATOM 0 H GLU A 7 1.924 4.792 1.634 1.00 0.00 H new ATOM 0 HA GLU A 7 3.762 6.097 -0.337 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.753 3.957 1.814 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.929 3.786 0.526 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.588 6.430 2.012 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.636 5.170 2.632 1.00 0.00 H new ATOM 109 N MET A 8 4.026 3.823 -1.782 1.00 0.00 N ATOM 110 CA MET A 8 3.783 2.903 -2.932 1.00 0.00 C ATOM 111 C MET A 8 3.276 1.549 -2.423 1.00 0.00 C ATOM 112 O MET A 8 3.952 0.866 -1.679 1.00 0.00 O ATOM 113 CB MET A 8 5.144 2.748 -3.609 1.00 0.00 C ATOM 114 CG MET A 8 4.977 2.874 -5.124 1.00 0.00 C ATOM 115 SD MET A 8 5.733 4.419 -5.686 1.00 0.00 S ATOM 116 CE MET A 8 6.590 3.739 -7.127 1.00 0.00 C ATOM 0 H MET A 8 5.003 4.067 -1.619 1.00 0.00 H new ATOM 0 HA MET A 8 3.029 3.287 -3.620 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.833 3.510 -3.244 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.578 1.780 -3.359 1.00 0.00 H new ATOM 0 HG2 MET A 8 5.443 2.025 -5.624 1.00 0.00 H new ATOM 0 HG3 MET A 8 3.919 2.857 -5.387 1.00 0.00 H new ATOM 0 HE1 MET A 8 7.134 4.535 -7.636 1.00 0.00 H new ATOM 0 HE2 MET A 8 7.291 2.969 -6.804 1.00 0.00 H new ATOM 0 HE3 MET A 8 5.862 3.302 -7.811 1.00 0.00 H new ATOM 126 N CYS A 9 2.089 1.154 -2.808 1.00 0.00 N ATOM 127 CA CYS A 9 1.556 -0.157 -2.327 1.00 0.00 C ATOM 128 C CYS A 9 1.247 -1.088 -3.494 1.00 0.00 C ATOM 129 O CYS A 9 1.591 -0.832 -4.629 1.00 0.00 O ATOM 130 CB CYS A 9 0.273 0.183 -1.576 1.00 0.00 C ATOM 131 SG CYS A 9 -0.986 0.727 -2.755 1.00 0.00 S ATOM 0 H CYS A 9 1.471 1.677 -3.429 1.00 0.00 H new ATOM 0 HA CYS A 9 2.282 -0.674 -1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.081 -0.688 -1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.464 0.967 -0.843 1.00 0.00 H new ATOM 136 N ASN A 10 0.593 -2.174 -3.202 1.00 0.00 N ATOM 137 CA ASN A 10 0.241 -3.156 -4.270 1.00 0.00 C ATOM 138 C ASN A 10 -1.228 -3.575 -4.142 1.00 0.00 C ATOM 139 O ASN A 10 -1.775 -3.633 -3.061 1.00 0.00 O ATOM 140 CB ASN A 10 1.163 -4.350 -4.026 1.00 0.00 C ATOM 141 CG ASN A 10 1.850 -4.742 -5.336 1.00 0.00 C ATOM 142 OD1 ASN A 10 1.937 -5.908 -5.664 1.00 0.00 O ATOM 143 ND2 ASN A 10 2.347 -3.810 -6.102 1.00 0.00 N ATOM 0 H ASN A 10 0.283 -2.428 -2.264 1.00 0.00 H new ATOM 0 HA ASN A 10 0.365 -2.742 -5.271 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.910 -4.098 -3.273 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.590 -5.192 -3.638 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.809 -4.061 -6.976 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.274 -2.831 -5.827 1.00 0.00 H new ATOM 150 N LEU A 11 -1.872 -3.869 -5.239 1.00 0.00 N ATOM 151 CA LEU A 11 -3.304 -4.282 -5.172 1.00 0.00 C ATOM 152 C LEU A 11 -3.416 -5.763 -4.799 1.00 0.00 C ATOM 153 O LEU A 11 -4.473 -6.243 -4.438 1.00 0.00 O ATOM 154 CB LEU A 11 -3.850 -4.042 -6.578 1.00 0.00 C ATOM 155 CG LEU A 11 -4.492 -2.656 -6.642 1.00 0.00 C ATOM 156 CD1 LEU A 11 -4.578 -2.201 -8.101 1.00 0.00 C ATOM 157 CD2 LEU A 11 -5.898 -2.722 -6.043 1.00 0.00 C ATOM 0 H LEU A 11 -1.470 -3.841 -6.176 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.858 -3.724 -4.417 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.046 -4.117 -7.310 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.584 -4.807 -6.831 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.888 -1.946 -6.077 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.036 -1.213 -8.148 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.576 -2.157 -8.528 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.184 -2.908 -8.668 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.359 -1.735 -6.087 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.502 -3.430 -6.610 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.836 -3.048 -5.005 1.00 0.00 H new ATOM 169 N LEU A 12 -2.338 -6.491 -4.884 1.00 0.00 N ATOM 170 CA LEU A 12 -2.390 -7.939 -4.532 1.00 0.00 C ATOM 171 C LEU A 12 -1.430 -8.236 -3.378 1.00 0.00 C ATOM 172 O LEU A 12 -1.712 -9.041 -2.513 1.00 0.00 O ATOM 173 CB LEU A 12 -1.949 -8.671 -5.799 1.00 0.00 C ATOM 174 CG LEU A 12 -3.099 -9.540 -6.313 1.00 0.00 C ATOM 175 CD1 LEU A 12 -3.553 -10.493 -5.207 1.00 0.00 C ATOM 176 CD2 LEU A 12 -4.270 -8.643 -6.724 1.00 0.00 C ATOM 0 H LEU A 12 -1.425 -6.148 -5.181 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.383 -8.250 -4.207 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.653 -7.952 -6.563 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.077 -9.290 -5.589 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.761 -10.117 -7.174 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.372 -11.112 -5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.720 -11.131 -4.912 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.891 -9.916 -4.346 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.090 -9.260 -7.090 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.607 -8.067 -5.862 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.948 -7.963 -7.512 1.00 0.00 H new ATOM 188 N ASP A 13 -0.297 -7.589 -3.356 1.00 0.00 N ATOM 189 CA ASP A 13 0.680 -7.833 -2.257 1.00 0.00 C ATOM 190 C ASP A 13 0.953 -6.534 -1.493 1.00 0.00 C ATOM 191 O ASP A 13 2.088 -6.142 -1.304 1.00 0.00 O ATOM 192 CB ASP A 13 1.951 -8.320 -2.955 1.00 0.00 C ATOM 193 CG ASP A 13 2.739 -9.225 -2.007 1.00 0.00 C ATOM 194 OD1 ASP A 13 2.150 -9.708 -1.054 1.00 0.00 O ATOM 195 OD2 ASP A 13 3.920 -9.418 -2.249 1.00 0.00 O ATOM 0 H ASP A 13 -0.006 -6.902 -4.051 1.00 0.00 H new ATOM 0 HA ASP A 13 0.310 -8.557 -1.531 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.694 -8.864 -3.864 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.563 -7.469 -3.255 1.00 0.00 H new ATOM 200 N GLN A 14 -0.076 -5.864 -1.049 1.00 0.00 N ATOM 201 CA GLN A 14 0.134 -4.596 -0.295 1.00 0.00 C ATOM 202 C GLN A 14 0.486 -4.906 1.165 1.00 0.00 C ATOM 203 O GLN A 14 0.217 -5.976 1.672 1.00 0.00 O ATOM 204 CB GLN A 14 -1.203 -3.838 -0.416 1.00 0.00 C ATOM 205 CG GLN A 14 -1.581 -3.169 0.914 1.00 0.00 C ATOM 206 CD GLN A 14 -2.215 -4.200 1.854 1.00 0.00 C ATOM 207 OE1 GLN A 14 -2.148 -5.472 1.564 1.00 0.00 O flip ATOM 208 NE2 GLN A 14 -2.780 -3.842 2.869 1.00 0.00 N flip ATOM 0 H GLN A 14 -1.050 -6.139 -1.176 1.00 0.00 H new ATOM 0 HA GLN A 14 0.960 -4.001 -0.685 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.127 -3.083 -1.198 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.991 -4.529 -0.716 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.695 -2.737 1.379 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.278 -2.351 0.734 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.835 -2.850 3.099 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.199 -4.534 3.490 1.00 0.00 H new ATOM 217 N ASN A 15 1.081 -3.964 1.839 1.00 0.00 N ATOM 218 CA ASN A 15 1.450 -4.179 3.263 1.00 0.00 C ATOM 219 C ASN A 15 1.366 -2.850 4.011 1.00 0.00 C ATOM 220 O ASN A 15 2.281 -2.457 4.708 1.00 0.00 O ATOM 221 CB ASN A 15 2.888 -4.692 3.232 1.00 0.00 C ATOM 222 CG ASN A 15 2.904 -6.136 2.724 1.00 0.00 C ATOM 223 OD1 ASN A 15 2.874 -6.363 1.439 1.00 0.00 O flip ATOM 224 ND2 ASN A 15 2.944 -7.066 3.504 1.00 0.00 N flip ATOM 0 H ASN A 15 1.329 -3.049 1.462 1.00 0.00 H new ATOM 0 HA ASN A 15 0.789 -4.882 3.769 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.497 -4.061 2.585 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.325 -4.641 4.229 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.967 -6.889 4.508 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.954 -8.024 3.155 1.00 0.00 H new ATOM 231 N CYS A 16 0.272 -2.150 3.871 1.00 0.00 N ATOM 232 CA CYS A 16 0.139 -0.846 4.575 1.00 0.00 C ATOM 233 C CYS A 16 0.246 -1.070 6.082 1.00 0.00 C ATOM 234 O CYS A 16 0.060 -2.166 6.573 1.00 0.00 O ATOM 235 CB CYS A 16 -1.247 -0.305 4.219 1.00 0.00 C ATOM 236 SG CYS A 16 -1.541 -0.440 2.435 1.00 0.00 S ATOM 0 H CYS A 16 -0.530 -2.424 3.303 1.00 0.00 H new ATOM 0 HA CYS A 16 0.920 -0.145 4.281 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.011 -0.860 4.763 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.328 0.737 4.529 1.00 0.00 H new ATOM 241 N CYS A 17 0.555 -0.044 6.816 1.00 0.00 N ATOM 242 CA CYS A 17 0.689 -0.195 8.287 1.00 0.00 C ATOM 243 C CYS A 17 -0.630 -0.663 8.902 1.00 0.00 C ATOM 244 O CYS A 17 -0.661 -1.581 9.696 1.00 0.00 O ATOM 245 CB CYS A 17 1.072 1.196 8.794 1.00 0.00 C ATOM 246 SG CYS A 17 2.356 1.043 10.062 1.00 0.00 S ATOM 0 H CYS A 17 0.721 0.897 6.460 1.00 0.00 H new ATOM 0 HA CYS A 17 1.434 -0.943 8.559 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.432 1.809 7.968 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.197 1.698 9.206 1.00 0.00 H new ATOM 251 N ASP A 18 -1.721 -0.044 8.551 1.00 0.00 N ATOM 252 CA ASP A 18 -3.025 -0.474 9.132 1.00 0.00 C ATOM 253 C ASP A 18 -4.202 0.020 8.284 1.00 0.00 C ATOM 254 O ASP A 18 -5.194 0.487 8.808 1.00 0.00 O ATOM 255 CB ASP A 18 -3.062 0.161 10.520 1.00 0.00 C ATOM 256 CG ASP A 18 -4.277 -0.364 11.286 1.00 0.00 C ATOM 257 OD1 ASP A 18 -5.065 -1.080 10.689 1.00 0.00 O ATOM 258 OD2 ASP A 18 -4.401 -0.042 12.457 1.00 0.00 O ATOM 0 H ASP A 18 -1.769 0.734 7.893 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.112 -1.560 9.168 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.147 -0.073 11.064 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.113 1.246 10.434 1.00 0.00 H new ATOM 263 N GLY A 19 -4.113 -0.080 6.986 1.00 0.00 N ATOM 264 CA GLY A 19 -5.241 0.383 6.135 1.00 0.00 C ATOM 265 C GLY A 19 -5.389 -0.550 4.934 1.00 0.00 C ATOM 266 O GLY A 19 -5.678 -1.723 5.072 1.00 0.00 O ATOM 0 H GLY A 19 -3.312 -0.460 6.482 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.165 0.398 6.713 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.060 1.403 5.796 1.00 0.00 H new ATOM 270 N TYR A 20 -5.197 -0.033 3.755 1.00 0.00 N ATOM 271 CA TYR A 20 -5.321 -0.867 2.529 1.00 0.00 C ATOM 272 C TYR A 20 -4.606 -0.199 1.359 1.00 0.00 C ATOM 273 O TYR A 20 -4.265 0.963 1.412 1.00 0.00 O ATOM 274 CB TYR A 20 -6.816 -0.934 2.249 1.00 0.00 C ATOM 275 CG TYR A 20 -7.354 -2.269 2.695 1.00 0.00 C ATOM 276 CD1 TYR A 20 -7.100 -3.413 1.928 1.00 0.00 C ATOM 277 CD2 TYR A 20 -8.108 -2.365 3.869 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.600 -4.653 2.337 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.609 -3.606 4.278 1.00 0.00 C ATOM 280 CZ TYR A 20 -8.354 -4.750 3.512 1.00 0.00 C ATOM 281 OH TYR A 20 -8.848 -5.973 3.914 1.00 0.00 O ATOM 0 H TYR A 20 -4.956 0.944 3.586 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.877 -1.854 2.660 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.331 -0.129 2.774 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -7.004 -0.792 1.185 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.518 -3.337 1.021 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.303 -1.482 4.459 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.404 -5.536 1.746 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.192 -3.681 5.184 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.348 -5.865 4.750 1.00 0.00 H new ATOM 291 N CYS A 21 -4.393 -0.914 0.293 1.00 0.00 N ATOM 292 CA CYS A 21 -3.717 -0.296 -0.878 1.00 0.00 C ATOM 293 C CYS A 21 -4.740 -0.023 -1.983 1.00 0.00 C ATOM 294 O CYS A 21 -5.370 -0.926 -2.497 1.00 0.00 O ATOM 295 CB CYS A 21 -2.682 -1.324 -1.343 1.00 0.00 C ATOM 296 SG CYS A 21 -2.128 -0.915 -3.019 1.00 0.00 S ATOM 0 H CYS A 21 -4.656 -1.893 0.182 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.249 0.656 -0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.832 -1.333 -0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.115 -2.324 -1.326 1.00 0.00 H new ATOM 301 N ILE A 22 -4.897 1.213 -2.361 1.00 0.00 N ATOM 302 CA ILE A 22 -5.865 1.544 -3.442 1.00 0.00 C ATOM 303 C ILE A 22 -5.101 2.081 -4.650 1.00 0.00 C ATOM 304 O ILE A 22 -4.237 2.920 -4.518 1.00 0.00 O ATOM 305 CB ILE A 22 -6.807 2.613 -2.868 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.067 3.504 -1.855 1.00 0.00 C ATOM 307 CG2 ILE A 22 -7.993 1.931 -2.182 1.00 0.00 C ATOM 308 CD1 ILE A 22 -5.963 2.793 -0.501 1.00 0.00 C ATOM 0 H ILE A 22 -4.396 2.010 -1.968 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.433 0.673 -3.768 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.163 3.240 -3.685 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.070 3.740 -2.227 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.596 4.450 -1.738 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.662 2.689 -1.774 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.533 1.323 -2.908 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.630 1.295 -1.375 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.437 3.434 0.207 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.963 2.580 -0.124 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.414 1.859 -0.622 1.00 0.00 H new ATOM 320 N VAL A 23 -5.403 1.585 -5.820 1.00 0.00 N ATOM 321 CA VAL A 23 -4.684 2.043 -7.047 1.00 0.00 C ATOM 322 C VAL A 23 -3.187 1.735 -6.921 1.00 0.00 C ATOM 323 O VAL A 23 -2.715 0.718 -7.388 1.00 0.00 O ATOM 324 CB VAL A 23 -4.930 3.552 -7.134 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.051 4.146 -8.237 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.402 3.809 -7.468 1.00 0.00 C ATOM 0 H VAL A 23 -6.121 0.878 -5.981 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.038 1.536 -7.945 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.685 4.017 -6.179 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.224 5.220 -8.301 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.002 3.961 -8.006 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.300 3.681 -9.191 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.579 4.883 -7.530 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.644 3.345 -8.424 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.032 3.382 -6.688 1.00 0.00 H new ATOM 336 N LEU A 24 -2.436 2.600 -6.297 1.00 0.00 N ATOM 337 CA LEU A 24 -0.972 2.344 -6.148 1.00 0.00 C ATOM 338 C LEU A 24 -0.425 3.037 -4.898 1.00 0.00 C ATOM 339 O LEU A 24 0.749 3.338 -4.813 1.00 0.00 O ATOM 340 CB LEU A 24 -0.340 2.940 -7.407 1.00 0.00 C ATOM 341 CG LEU A 24 -0.100 1.831 -8.432 1.00 0.00 C ATOM 342 CD1 LEU A 24 0.512 2.433 -9.698 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.860 0.795 -7.843 1.00 0.00 C ATOM 0 H LEU A 24 -2.770 3.471 -5.884 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.753 1.282 -6.037 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.994 3.704 -7.828 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.602 3.429 -7.157 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.047 1.351 -8.679 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.684 1.644 -10.430 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.171 3.173 -10.116 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.460 2.912 -9.452 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.033 0.003 -8.572 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.807 1.275 -7.597 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.425 0.368 -6.940 1.00 0.00 H new ATOM 355 N VAL A 25 -1.258 3.297 -3.927 1.00 0.00 N ATOM 356 CA VAL A 25 -0.759 3.971 -2.696 1.00 0.00 C ATOM 357 C VAL A 25 -1.488 3.453 -1.450 1.00 0.00 C ATOM 358 O VAL A 25 -2.701 3.396 -1.403 1.00 0.00 O ATOM 359 CB VAL A 25 -1.040 5.472 -2.883 1.00 0.00 C ATOM 360 CG1 VAL A 25 0.240 6.181 -3.323 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.132 5.698 -3.938 1.00 0.00 C ATOM 0 H VAL A 25 -2.253 3.074 -3.932 1.00 0.00 H new ATOM 0 HA VAL A 25 0.303 3.773 -2.551 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.384 5.878 -1.932 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.040 7.244 -3.455 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.009 6.048 -2.562 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.585 5.757 -4.266 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.312 6.767 -4.052 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.808 5.281 -4.892 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.052 5.207 -3.621 1.00 0.00 H new ATOM 371 N CYS A 26 -0.749 3.088 -0.434 1.00 0.00 N ATOM 372 CA CYS A 26 -1.381 2.589 0.820 1.00 0.00 C ATOM 373 C CYS A 26 -2.189 3.714 1.474 1.00 0.00 C ATOM 374 O CYS A 26 -1.947 4.879 1.235 1.00 0.00 O ATOM 375 CB CYS A 26 -0.207 2.188 1.718 1.00 0.00 C ATOM 376 SG CYS A 26 0.086 0.406 1.586 1.00 0.00 S ATOM 0 H CYS A 26 0.271 3.115 -0.421 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.064 1.758 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.689 2.736 1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.421 2.455 2.753 1.00 0.00 H new ATOM 381 N THR A 27 -3.142 3.379 2.298 1.00 0.00 N ATOM 382 CA THR A 27 -3.956 4.437 2.967 1.00 0.00 C ATOM 383 C THR A 27 -4.151 4.101 4.447 1.00 0.00 C ATOM 384 O THR A 27 -3.558 3.133 4.896 1.00 0.00 O ATOM 385 CB THR A 27 -5.299 4.442 2.231 1.00 0.00 C ATOM 386 OG1 THR A 27 -6.075 5.547 2.677 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.056 3.140 2.514 1.00 0.00 C ATOM 388 OXT THR A 27 -4.891 4.813 5.104 1.00 0.00 O ATOM 0 H THR A 27 -3.394 2.420 2.538 1.00 0.00 H new ATOM 0 HA THR A 27 -3.472 5.413 2.926 1.00 0.00 H new ATOM 0 HB THR A 27 -5.121 4.525 1.159 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.954 5.663 3.643 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.010 3.152 1.987 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.463 2.292 2.171 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.235 3.049 3.585 1.00 0.00 H new