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+ 174:sc= 0.0369 (180deg=0.032) USER MOD Single : A 4 GLN : amide:sc= -0.212 K(o=-0.21,f=-1.2!) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0501 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.267 K(o=-0.27,f=-2.3!) USER MOD Single : A 14 GLN : amide:sc= -3.36! C(o=-3.4!,f=-6.7!) USER MOD Single : A 15 ASN :FLIP amide:sc= -1.06 F(o=-2.2,f=-1.1) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -54:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 5.878 -2.518 7.934 1.00 0.00 N ATOM 28 CA CYS A 2 4.611 -1.976 7.368 1.00 0.00 C ATOM 29 C CYS A 2 4.909 -0.783 6.453 1.00 0.00 C ATOM 30 O CYS A 2 6.024 -0.306 6.385 1.00 0.00 O ATOM 31 CB CYS A 2 3.767 -1.578 8.586 1.00 0.00 C ATOM 32 SG CYS A 2 4.020 0.160 9.045 1.00 0.00 S ATOM 0 HA CYS A 2 4.080 -2.699 6.749 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.712 -1.746 8.368 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.024 -2.218 9.430 1.00 0.00 H new ATOM 37 N LYS A 3 3.925 -0.302 5.746 1.00 0.00 N ATOM 38 CA LYS A 3 4.165 0.850 4.838 1.00 0.00 C ATOM 39 C LYS A 3 3.454 2.097 5.365 1.00 0.00 C ATOM 40 O LYS A 3 2.354 2.028 5.881 1.00 0.00 O ATOM 41 CB LYS A 3 3.575 0.417 3.497 1.00 0.00 C ATOM 42 CG LYS A 3 4.568 -0.494 2.774 1.00 0.00 C ATOM 43 CD LYS A 3 4.244 -0.518 1.279 1.00 0.00 C ATOM 44 CE LYS A 3 5.184 -1.494 0.569 1.00 0.00 C ATOM 45 NZ LYS A 3 6.274 -0.644 0.014 1.00 0.00 N ATOM 0 H LYS A 3 2.969 -0.656 5.758 1.00 0.00 H new ATOM 0 HA LYS A 3 5.222 1.104 4.757 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.632 -0.107 3.654 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.355 1.292 2.885 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.586 -0.137 2.931 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.517 -1.503 3.184 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.207 -0.818 1.125 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.353 0.481 0.856 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.577 -2.238 1.262 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.666 -2.037 -0.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.011 -1.250 -0.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.887 -0.019 -0.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.687 -0.068 0.775 1.00 0.00 H new ATOM 59 N GLN A 4 4.067 3.240 5.230 1.00 0.00 N ATOM 60 CA GLN A 4 3.429 4.490 5.709 1.00 0.00 C ATOM 61 C GLN A 4 2.114 4.695 4.974 1.00 0.00 C ATOM 62 O GLN A 4 2.102 4.869 3.779 1.00 0.00 O ATOM 63 CB GLN A 4 4.412 5.581 5.315 1.00 0.00 C ATOM 64 CG GLN A 4 4.114 6.857 6.103 1.00 0.00 C ATOM 65 CD GLN A 4 5.258 7.130 7.081 1.00 0.00 C ATOM 66 OE1 GLN A 4 6.407 6.878 6.777 1.00 0.00 O ATOM 67 NE2 GLN A 4 4.991 7.639 8.252 1.00 0.00 N ATOM 0 H GLN A 4 4.987 3.359 4.806 1.00 0.00 H new ATOM 0 HA GLN A 4 3.216 4.481 6.778 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.432 5.252 5.511 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.341 5.778 4.245 1.00 0.00 H new ATOM 0 HG2 GLN A 4 3.995 7.699 5.421 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.175 6.751 6.646 1.00 0.00 H new ATOM 0 HE21 GLN A 4 4.027 7.851 8.508 1.00 0.00 H new ATOM 0 HE22 GLN A 4 5.747 7.825 8.911 1.00 0.00 H new ATOM 76 N SER A 5 1.009 4.674 5.659 1.00 0.00 N ATOM 77 CA SER A 5 -0.287 4.867 4.949 1.00 0.00 C ATOM 78 C SER A 5 -0.164 6.012 3.942 1.00 0.00 C ATOM 79 O SER A 5 -0.283 7.173 4.279 1.00 0.00 O ATOM 80 CB SER A 5 -1.303 5.200 6.041 1.00 0.00 C ATOM 81 OG SER A 5 -0.626 5.752 7.163 1.00 0.00 O ATOM 0 H SER A 5 0.943 4.534 6.667 1.00 0.00 H new ATOM 0 HA SER A 5 -0.588 3.983 4.386 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.041 5.908 5.663 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.845 4.301 6.335 1.00 0.00 H new ATOM 0 HG SER A 5 -1.276 5.968 7.864 1.00 0.00 H new ATOM 87 N GLY A 6 0.086 5.679 2.707 1.00 0.00 N ATOM 88 CA GLY A 6 0.234 6.723 1.657 1.00 0.00 C ATOM 89 C GLY A 6 1.480 6.427 0.812 1.00 0.00 C ATOM 90 O GLY A 6 1.821 7.171 -0.084 1.00 0.00 O ATOM 0 H GLY A 6 0.195 4.720 2.378 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.652 6.744 1.023 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.319 7.707 2.117 1.00 0.00 H new ATOM 94 N GLU A 7 2.158 5.343 1.087 1.00 0.00 N ATOM 95 CA GLU A 7 3.377 5.000 0.293 1.00 0.00 C ATOM 96 C GLU A 7 2.982 4.251 -0.974 1.00 0.00 C ATOM 97 O GLU A 7 1.822 4.093 -1.275 1.00 0.00 O ATOM 98 CB GLU A 7 4.210 4.091 1.197 1.00 0.00 C ATOM 99 CG GLU A 7 5.203 4.931 2.001 1.00 0.00 C ATOM 100 CD GLU A 7 6.620 4.676 1.484 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.868 4.964 0.325 1.00 0.00 O ATOM 102 OE2 GLU A 7 7.433 4.195 2.256 1.00 0.00 O ATOM 0 H GLU A 7 1.921 4.681 1.826 1.00 0.00 H new ATOM 0 HA GLU A 7 3.928 5.891 -0.010 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.558 3.537 1.872 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.745 3.356 0.596 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.957 5.989 1.912 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.139 4.676 3.059 1.00 0.00 H new ATOM 109 N MET A 8 3.943 3.782 -1.707 1.00 0.00 N ATOM 110 CA MET A 8 3.628 3.023 -2.955 1.00 0.00 C ATOM 111 C MET A 8 3.403 1.549 -2.611 1.00 0.00 C ATOM 112 O MET A 8 4.275 0.888 -2.081 1.00 0.00 O ATOM 113 CB MET A 8 4.851 3.193 -3.860 1.00 0.00 C ATOM 114 CG MET A 8 6.123 2.859 -3.080 1.00 0.00 C ATOM 115 SD MET A 8 7.011 4.388 -2.697 1.00 0.00 S ATOM 116 CE MET A 8 8.677 3.684 -2.676 1.00 0.00 C ATOM 0 H MET A 8 4.937 3.888 -1.502 1.00 0.00 H new ATOM 0 HA MET A 8 2.724 3.384 -3.446 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.765 2.541 -4.729 1.00 0.00 H new ATOM 0 HB3 MET A 8 4.900 4.216 -4.232 1.00 0.00 H new ATOM 0 HG2 MET A 8 5.871 2.332 -2.160 1.00 0.00 H new ATOM 0 HG3 MET A 8 6.758 2.194 -3.665 1.00 0.00 H new ATOM 0 HE1 MET A 8 9.401 4.468 -2.454 1.00 0.00 H new ATOM 0 HE2 MET A 8 8.735 2.910 -1.911 1.00 0.00 H new ATOM 0 HE3 MET A 8 8.901 3.249 -3.650 1.00 0.00 H new ATOM 126 N CYS A 9 2.235 1.031 -2.883 1.00 0.00 N ATOM 127 CA CYS A 9 1.960 -0.399 -2.540 1.00 0.00 C ATOM 128 C CYS A 9 1.349 -1.148 -3.722 1.00 0.00 C ATOM 129 O CYS A 9 1.281 -0.650 -4.827 1.00 0.00 O ATOM 130 CB CYS A 9 0.958 -0.324 -1.395 1.00 0.00 C ATOM 131 SG CYS A 9 -0.397 0.763 -1.883 1.00 0.00 S ATOM 0 H CYS A 9 1.463 1.530 -3.325 1.00 0.00 H new ATOM 0 HA CYS A 9 2.872 -0.936 -2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.579 -1.318 -1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.441 0.055 -0.494 1.00 0.00 H new ATOM 136 N ASN A 10 0.904 -2.351 -3.481 1.00 0.00 N ATOM 137 CA ASN A 10 0.292 -3.160 -4.574 1.00 0.00 C ATOM 138 C ASN A 10 -1.180 -3.438 -4.264 1.00 0.00 C ATOM 139 O ASN A 10 -1.657 -3.172 -3.178 1.00 0.00 O ATOM 140 CB ASN A 10 1.082 -4.470 -4.583 1.00 0.00 C ATOM 141 CG ASN A 10 2.269 -4.351 -5.539 1.00 0.00 C ATOM 142 OD1 ASN A 10 2.254 -3.549 -6.451 1.00 0.00 O ATOM 143 ND2 ASN A 10 3.306 -5.123 -5.366 1.00 0.00 N ATOM 0 H ASN A 10 0.938 -2.810 -2.571 1.00 0.00 H new ATOM 0 HA ASN A 10 0.329 -2.648 -5.535 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.434 -4.700 -3.578 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.436 -5.293 -4.890 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.105 -5.053 -5.997 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.318 -5.796 -4.600 1.00 0.00 H new ATOM 150 N LEU A 11 -1.903 -3.977 -5.204 1.00 0.00 N ATOM 151 CA LEU A 11 -3.342 -4.275 -4.956 1.00 0.00 C ATOM 152 C LEU A 11 -3.477 -5.485 -4.025 1.00 0.00 C ATOM 153 O LEU A 11 -4.225 -5.462 -3.068 1.00 0.00 O ATOM 154 CB LEU A 11 -3.925 -4.586 -6.333 1.00 0.00 C ATOM 155 CG LEU A 11 -4.478 -3.302 -6.952 1.00 0.00 C ATOM 156 CD1 LEU A 11 -3.629 -2.908 -8.163 1.00 0.00 C ATOM 157 CD2 LEU A 11 -5.924 -3.536 -7.398 1.00 0.00 C ATOM 0 H LEU A 11 -1.561 -4.224 -6.133 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.860 -3.446 -4.475 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.156 -5.012 -6.978 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.716 -5.331 -6.245 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.448 -2.501 -6.214 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.025 -1.993 -8.603 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.599 -2.743 -7.847 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.658 -3.708 -8.903 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.321 -2.622 -7.840 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.952 -4.338 -8.136 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.530 -3.815 -6.536 1.00 0.00 H new ATOM 169 N LEU A 12 -2.755 -6.540 -4.295 1.00 0.00 N ATOM 170 CA LEU A 12 -2.843 -7.746 -3.419 1.00 0.00 C ATOM 171 C LEU A 12 -1.517 -7.965 -2.683 1.00 0.00 C ATOM 172 O LEU A 12 -1.477 -8.553 -1.621 1.00 0.00 O ATOM 173 CB LEU A 12 -3.137 -8.911 -4.367 1.00 0.00 C ATOM 174 CG LEU A 12 -1.915 -9.182 -5.245 1.00 0.00 C ATOM 175 CD1 LEU A 12 -1.295 -10.524 -4.857 1.00 0.00 C ATOM 176 CD2 LEU A 12 -2.343 -9.227 -6.712 1.00 0.00 C ATOM 0 H LEU A 12 -2.110 -6.619 -5.081 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.614 -7.644 -2.655 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.391 -9.803 -3.794 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.000 -8.676 -4.990 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.182 -8.388 -5.102 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.424 -10.717 -5.483 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.991 -10.495 -3.811 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.028 -11.318 -5.000 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.473 -9.420 -7.339 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.076 -10.022 -6.853 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.786 -8.271 -6.991 1.00 0.00 H new ATOM 188 N ASP A 13 -0.432 -7.488 -3.235 1.00 0.00 N ATOM 189 CA ASP A 13 0.886 -7.662 -2.559 1.00 0.00 C ATOM 190 C ASP A 13 1.201 -6.421 -1.720 1.00 0.00 C ATOM 191 O ASP A 13 2.344 -6.073 -1.504 1.00 0.00 O ATOM 192 CB ASP A 13 1.902 -7.819 -3.690 1.00 0.00 C ATOM 193 CG ASP A 13 2.066 -9.303 -4.025 1.00 0.00 C ATOM 194 OD1 ASP A 13 1.800 -10.118 -3.159 1.00 0.00 O ATOM 195 OD2 ASP A 13 2.454 -9.597 -5.143 1.00 0.00 O ATOM 0 H ASP A 13 -0.402 -6.987 -4.123 1.00 0.00 H new ATOM 0 HA ASP A 13 0.900 -8.520 -1.887 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.569 -7.271 -4.571 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.861 -7.394 -3.394 1.00 0.00 H new ATOM 200 N GLN A 14 0.183 -5.753 -1.254 1.00 0.00 N ATOM 201 CA GLN A 14 0.392 -4.528 -0.432 1.00 0.00 C ATOM 202 C GLN A 14 0.730 -4.897 1.018 1.00 0.00 C ATOM 203 O GLN A 14 0.581 -6.027 1.440 1.00 0.00 O ATOM 204 CB GLN A 14 -0.951 -3.781 -0.545 1.00 0.00 C ATOM 205 CG GLN A 14 -1.395 -3.209 0.811 1.00 0.00 C ATOM 206 CD GLN A 14 -1.899 -4.343 1.708 1.00 0.00 C ATOM 207 OE1 GLN A 14 -1.550 -4.416 2.869 1.00 0.00 O ATOM 208 NE2 GLN A 14 -2.713 -5.236 1.214 1.00 0.00 N ATOM 0 H GLN A 14 -0.793 -6.005 -1.409 1.00 0.00 H new ATOM 0 HA GLN A 14 1.229 -3.917 -0.771 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.858 -2.972 -1.269 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.715 -4.460 -0.922 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.562 -2.696 1.291 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.183 -2.470 0.665 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.006 -5.175 0.239 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.056 -5.995 1.803 1.00 0.00 H new ATOM 217 N ASN A 15 1.174 -3.937 1.782 1.00 0.00 N ATOM 218 CA ASN A 15 1.513 -4.201 3.207 1.00 0.00 C ATOM 219 C ASN A 15 1.379 -2.907 4.013 1.00 0.00 C ATOM 220 O ASN A 15 2.214 -2.587 4.835 1.00 0.00 O ATOM 221 CB ASN A 15 2.966 -4.675 3.190 1.00 0.00 C ATOM 222 CG ASN A 15 3.006 -6.189 2.985 1.00 0.00 C ATOM 223 OD1 ASN A 15 3.055 -6.670 1.774 1.00 0.00 O flip ATOM 224 ND2 ASN A 15 2.989 -6.944 3.938 1.00 0.00 N flip ATOM 0 H ASN A 15 1.317 -2.974 1.477 1.00 0.00 H new ATOM 0 HA ASN A 15 0.855 -4.939 3.665 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.514 -4.175 2.391 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.457 -4.411 4.127 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.951 -6.568 4.886 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.013 -7.953 3.790 1.00 0.00 H new ATOM 231 N CYS A 16 0.331 -2.158 3.784 1.00 0.00 N ATOM 232 CA CYS A 16 0.151 -0.887 4.543 1.00 0.00 C ATOM 233 C CYS A 16 0.257 -1.171 6.041 1.00 0.00 C ATOM 234 O CYS A 16 0.186 -2.305 6.471 1.00 0.00 O ATOM 235 CB CYS A 16 -1.255 -0.383 4.200 1.00 0.00 C ATOM 236 SG CYS A 16 -1.517 -0.391 2.404 1.00 0.00 S ATOM 0 H CYS A 16 -0.403 -2.371 3.108 1.00 0.00 H new ATOM 0 HA CYS A 16 0.909 -0.148 4.285 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.001 -1.013 4.684 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.390 0.627 4.588 1.00 0.00 H new ATOM 241 N CYS A 17 0.444 -0.158 6.835 1.00 0.00 N ATOM 242 CA CYS A 17 0.573 -0.377 8.301 1.00 0.00 C ATOM 243 C CYS A 17 -0.776 -0.730 8.934 1.00 0.00 C ATOM 244 O CYS A 17 -0.848 -1.554 9.826 1.00 0.00 O ATOM 245 CB CYS A 17 1.102 0.950 8.851 1.00 0.00 C ATOM 246 SG CYS A 17 2.364 0.627 10.109 1.00 0.00 S ATOM 0 H CYS A 17 0.513 0.814 6.533 1.00 0.00 H new ATOM 0 HA CYS A 17 1.236 -1.212 8.528 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.524 1.548 8.043 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.285 1.528 9.282 1.00 0.00 H new ATOM 251 N ASP A 18 -1.845 -0.121 8.501 1.00 0.00 N ATOM 252 CA ASP A 18 -3.167 -0.449 9.114 1.00 0.00 C ATOM 253 C ASP A 18 -4.330 -0.041 8.205 1.00 0.00 C ATOM 254 O ASP A 18 -5.396 0.304 8.675 1.00 0.00 O ATOM 255 CB ASP A 18 -3.207 0.354 10.415 1.00 0.00 C ATOM 256 CG ASP A 18 -3.385 1.839 10.097 1.00 0.00 C ATOM 257 OD1 ASP A 18 -4.463 2.205 9.659 1.00 0.00 O ATOM 258 OD2 ASP A 18 -2.441 2.586 10.297 1.00 0.00 O ATOM 0 H ASP A 18 -1.864 0.580 7.760 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.273 -1.522 9.277 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.026 0.006 11.044 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.286 0.200 10.977 1.00 0.00 H new ATOM 263 N GLY A 19 -4.155 -0.081 6.913 1.00 0.00 N ATOM 264 CA GLY A 19 -5.274 0.306 6.017 1.00 0.00 C ATOM 265 C GLY A 19 -5.326 -0.642 4.821 1.00 0.00 C ATOM 266 O GLY A 19 -5.529 -1.831 4.960 1.00 0.00 O ATOM 0 H GLY A 19 -3.294 -0.362 6.445 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.217 0.272 6.562 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.140 1.332 5.675 1.00 0.00 H new ATOM 270 N TYR A 20 -5.151 -0.112 3.649 1.00 0.00 N ATOM 271 CA TYR A 20 -5.195 -0.949 2.421 1.00 0.00 C ATOM 272 C TYR A 20 -4.439 -0.264 1.294 1.00 0.00 C ATOM 273 O TYR A 20 -3.819 0.761 1.477 1.00 0.00 O ATOM 274 CB TYR A 20 -6.675 -1.042 2.062 1.00 0.00 C ATOM 275 CG TYR A 20 -7.220 -2.385 2.482 1.00 0.00 C ATOM 276 CD1 TYR A 20 -7.672 -2.583 3.791 1.00 0.00 C ATOM 277 CD2 TYR A 20 -7.279 -3.432 1.555 1.00 0.00 C ATOM 278 CE1 TYR A 20 -8.183 -3.829 4.175 1.00 0.00 C ATOM 279 CE2 TYR A 20 -7.789 -4.678 1.938 1.00 0.00 C ATOM 280 CZ TYR A 20 -8.240 -4.877 3.248 1.00 0.00 C ATOM 281 OH TYR A 20 -8.744 -6.105 3.626 1.00 0.00 O ATOM 0 H TYR A 20 -4.977 0.880 3.485 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.740 -1.927 2.576 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.229 -0.244 2.556 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.807 -0.905 0.989 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -7.627 -1.775 4.506 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.931 -3.279 0.544 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.533 -3.982 5.185 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -7.835 -5.486 1.223 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.713 -6.720 2.864 1.00 0.00 H new ATOM 291 N CYS A 21 -4.496 -0.818 0.128 1.00 0.00 N ATOM 292 CA CYS A 21 -3.789 -0.189 -1.016 1.00 0.00 C ATOM 293 C CYS A 21 -4.735 -0.033 -2.203 1.00 0.00 C ATOM 294 O CYS A 21 -5.158 -0.999 -2.806 1.00 0.00 O ATOM 295 CB CYS A 21 -2.648 -1.139 -1.364 1.00 0.00 C ATOM 296 SG CYS A 21 -1.726 -0.471 -2.763 1.00 0.00 S ATOM 0 H CYS A 21 -5.000 -1.678 -0.088 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.422 0.807 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.989 -1.265 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.042 -2.125 -1.610 1.00 0.00 H new ATOM 301 N ILE A 22 -5.046 1.179 -2.556 1.00 0.00 N ATOM 302 CA ILE A 22 -5.942 1.404 -3.723 1.00 0.00 C ATOM 303 C ILE A 22 -5.108 1.994 -4.855 1.00 0.00 C ATOM 304 O ILE A 22 -4.213 2.774 -4.618 1.00 0.00 O ATOM 305 CB ILE A 22 -7.032 2.385 -3.264 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.479 3.361 -2.211 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.208 1.598 -2.676 1.00 0.00 C ATOM 308 CD1 ILE A 22 -6.481 2.705 -0.824 1.00 0.00 C ATOM 0 H ILE A 22 -4.720 2.025 -2.088 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.404 0.484 -4.081 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.369 2.964 -4.124 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.465 3.659 -2.478 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.083 4.268 -2.193 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.983 2.292 -2.349 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.615 0.930 -3.435 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.864 1.011 -1.824 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.087 3.407 -0.089 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.500 2.430 -0.553 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.857 1.812 -0.843 1.00 0.00 H new ATOM 320 N VAL A 23 -5.365 1.603 -6.075 1.00 0.00 N ATOM 321 CA VAL A 23 -4.548 2.124 -7.211 1.00 0.00 C ATOM 322 C VAL A 23 -3.085 1.718 -6.999 1.00 0.00 C ATOM 323 O VAL A 23 -2.638 0.699 -7.487 1.00 0.00 O ATOM 324 CB VAL A 23 -4.719 3.647 -7.184 1.00 0.00 C ATOM 325 CG1 VAL A 23 -3.890 4.277 -8.305 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.198 3.989 -7.393 1.00 0.00 C ATOM 0 H VAL A 23 -6.103 0.948 -6.334 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.859 1.724 -8.176 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.381 4.036 -6.223 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.013 5.360 -8.284 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.838 4.028 -8.163 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.227 3.892 -9.267 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.327 5.071 -7.375 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.529 3.600 -8.356 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.791 3.539 -6.597 1.00 0.00 H new ATOM 336 N LEU A 24 -2.337 2.494 -6.263 1.00 0.00 N ATOM 337 CA LEU A 24 -0.913 2.132 -6.015 1.00 0.00 C ATOM 338 C LEU A 24 -0.392 2.832 -4.769 1.00 0.00 C ATOM 339 O LEU A 24 0.794 3.043 -4.613 1.00 0.00 O ATOM 340 CB LEU A 24 -0.165 2.613 -7.250 1.00 0.00 C ATOM 341 CG LEU A 24 -0.009 1.451 -8.221 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.611 1.838 -9.570 1.00 0.00 C ATOM 343 CD2 LEU A 24 1.476 1.131 -8.384 1.00 0.00 C ATOM 0 H LEU A 24 -2.649 3.360 -5.824 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.785 1.062 -5.848 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.709 3.430 -7.725 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.814 3.003 -6.969 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.527 0.572 -7.837 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.501 1.009 -10.269 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.669 2.069 -9.444 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.093 2.713 -9.962 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.595 0.299 -9.078 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.996 2.006 -8.773 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.898 0.859 -7.416 1.00 0.00 H new ATOM 355 N VAL A 25 -1.265 3.206 -3.883 1.00 0.00 N ATOM 356 CA VAL A 25 -0.805 3.899 -2.659 1.00 0.00 C ATOM 357 C VAL A 25 -1.571 3.418 -1.419 1.00 0.00 C ATOM 358 O VAL A 25 -2.775 3.238 -1.441 1.00 0.00 O ATOM 359 CB VAL A 25 -1.088 5.375 -2.921 1.00 0.00 C ATOM 360 CG1 VAL A 25 -0.007 5.948 -3.838 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.459 5.530 -3.587 1.00 0.00 C ATOM 0 H VAL A 25 -2.272 3.062 -3.954 1.00 0.00 H new ATOM 0 HA VAL A 25 0.248 3.702 -2.457 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.085 5.915 -1.974 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.210 7.003 -4.025 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.967 5.845 -3.360 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.007 5.406 -4.783 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.656 6.586 -3.772 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.467 4.988 -4.533 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.230 5.126 -2.931 1.00 0.00 H new ATOM 371 N CYS A 26 -0.863 3.211 -0.337 1.00 0.00 N ATOM 372 CA CYS A 26 -1.512 2.749 0.927 1.00 0.00 C ATOM 373 C CYS A 26 -2.315 3.897 1.552 1.00 0.00 C ATOM 374 O CYS A 26 -1.922 5.045 1.488 1.00 0.00 O ATOM 375 CB CYS A 26 -0.352 2.360 1.849 1.00 0.00 C ATOM 376 SG CYS A 26 0.061 0.608 1.634 1.00 0.00 S ATOM 0 H CYS A 26 0.146 3.344 -0.276 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.200 1.921 0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.520 2.976 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.623 2.552 2.887 1.00 0.00 H new ATOM 381 N THR A 27 -3.429 3.597 2.164 1.00 0.00 N ATOM 382 CA THR A 27 -4.249 4.670 2.795 1.00 0.00 C ATOM 383 C THR A 27 -4.276 4.489 4.315 1.00 0.00 C ATOM 384 O THR A 27 -3.411 3.796 4.826 1.00 0.00 O ATOM 385 CB THR A 27 -5.651 4.498 2.208 1.00 0.00 C ATOM 386 OG1 THR A 27 -6.568 5.307 2.933 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.072 3.031 2.309 1.00 0.00 C ATOM 388 OXT THR A 27 -5.161 5.049 4.942 1.00 0.00 O ATOM 0 H THR A 27 -3.807 2.654 2.254 1.00 0.00 H new ATOM 0 HA THR A 27 -3.847 5.664 2.601 1.00 0.00 H new ATOM 0 HB THR A 27 -5.647 4.801 1.161 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.499 5.103 3.889 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.071 2.910 1.890 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.368 2.411 1.753 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.077 2.725 3.355 1.00 0.00 H new