USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=6 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 Set 1.1: A 3 LYS NZ :NH3+ -167:sc= -0.028 (180deg=-0.192) USER MOD Set 1.2: A 15 ASN :FLIP amide:sc= -0.87 F(o=-2.3,f=-0.9) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 5 SER OG : rot -68:sc= 1.21 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.107 F(o=-0.88,f=-0.11) USER MOD Single : A 14 GLN : amide:sc= -3.32! C(o=-3.3!,f=-8.6!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -43:sc= 0.486 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 5.921 -2.435 7.688 1.00 0.00 N ATOM 28 CA CYS A 2 4.639 -1.845 7.206 1.00 0.00 C ATOM 29 C CYS A 2 4.919 -0.596 6.363 1.00 0.00 C ATOM 30 O CYS A 2 6.008 -0.057 6.382 1.00 0.00 O ATOM 31 CB CYS A 2 3.849 -1.525 8.483 1.00 0.00 C ATOM 32 SG CYS A 2 4.123 0.182 9.035 1.00 0.00 S ATOM 0 HA CYS A 2 4.074 -2.516 6.559 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.786 -1.682 8.302 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.143 -2.215 9.274 1.00 0.00 H new ATOM 37 N LYS A 3 3.954 -0.130 5.619 1.00 0.00 N ATOM 38 CA LYS A 3 4.182 1.073 4.783 1.00 0.00 C ATOM 39 C LYS A 3 3.256 2.199 5.234 1.00 0.00 C ATOM 40 O LYS A 3 2.058 2.021 5.336 1.00 0.00 O ATOM 41 CB LYS A 3 3.829 0.623 3.366 1.00 0.00 C ATOM 42 CG LYS A 3 4.924 -0.304 2.831 1.00 0.00 C ATOM 43 CD LYS A 3 4.641 -0.635 1.364 1.00 0.00 C ATOM 44 CE LYS A 3 5.627 -1.703 0.883 1.00 0.00 C ATOM 45 NZ LYS A 3 4.785 -2.721 0.194 1.00 0.00 N ATOM 0 H LYS A 3 3.019 -0.533 5.556 1.00 0.00 H new ATOM 0 HA LYS A 3 5.202 1.452 4.853 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.870 0.106 3.367 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.723 1.490 2.714 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.899 0.175 2.925 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.960 -1.220 3.421 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.617 -0.993 1.252 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.734 0.263 0.753 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.368 -1.280 0.205 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.173 -2.142 1.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.345 -3.582 0.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.962 -2.950 0.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.459 -2.342 -0.718 1.00 0.00 H new ATOM 59 N GLN A 4 3.792 3.359 5.497 1.00 0.00 N ATOM 60 CA GLN A 4 2.927 4.485 5.927 1.00 0.00 C ATOM 61 C GLN A 4 1.703 4.535 5.026 1.00 0.00 C ATOM 62 O GLN A 4 1.787 4.250 3.852 1.00 0.00 O ATOM 63 CB GLN A 4 3.786 5.726 5.722 1.00 0.00 C ATOM 64 CG GLN A 4 3.076 6.952 6.302 1.00 0.00 C ATOM 65 CD GLN A 4 4.117 7.980 6.755 1.00 0.00 C ATOM 66 OE1 GLN A 4 5.102 8.201 6.079 1.00 0.00 O ATOM 67 NE2 GLN A 4 3.941 8.622 7.878 1.00 0.00 N ATOM 0 H GLN A 4 4.787 3.572 5.432 1.00 0.00 H new ATOM 0 HA GLN A 4 2.581 4.395 6.957 1.00 0.00 H new ATOM 0 HB2 GLN A 4 4.754 5.593 6.205 1.00 0.00 H new ATOM 0 HB3 GLN A 4 3.978 5.875 4.659 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.417 7.392 5.553 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.450 6.658 7.144 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.115 8.438 8.447 1.00 0.00 H new ATOM 0 HE22 GLN A 4 4.630 9.308 8.187 1.00 0.00 H new ATOM 76 N SER A 5 0.567 4.885 5.545 1.00 0.00 N ATOM 77 CA SER A 5 -0.627 4.935 4.667 1.00 0.00 C ATOM 78 C SER A 5 -0.429 6.027 3.617 1.00 0.00 C ATOM 79 O SER A 5 -0.660 7.195 3.861 1.00 0.00 O ATOM 80 CB SER A 5 -1.802 5.258 5.590 1.00 0.00 C ATOM 81 OG SER A 5 -2.159 4.092 6.320 1.00 0.00 O ATOM 0 H SER A 5 0.413 5.135 6.522 1.00 0.00 H new ATOM 0 HA SER A 5 -0.801 4.000 4.134 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.531 6.061 6.275 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.652 5.610 5.006 1.00 0.00 H new ATOM 0 HG SER A 5 -2.543 3.428 5.709 1.00 0.00 H new ATOM 87 N GLY A 6 0.011 5.646 2.453 1.00 0.00 N ATOM 88 CA GLY A 6 0.250 6.641 1.372 1.00 0.00 C ATOM 89 C GLY A 6 1.536 6.275 0.625 1.00 0.00 C ATOM 90 O GLY A 6 1.886 6.885 -0.366 1.00 0.00 O ATOM 0 H GLY A 6 0.217 4.679 2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.594 6.656 0.682 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.333 7.642 1.795 1.00 0.00 H new ATOM 94 N GLU A 7 2.244 5.277 1.091 1.00 0.00 N ATOM 95 CA GLU A 7 3.507 4.868 0.405 1.00 0.00 C ATOM 96 C GLU A 7 3.186 4.002 -0.811 1.00 0.00 C ATOM 97 O GLU A 7 2.047 3.756 -1.119 1.00 0.00 O ATOM 98 CB GLU A 7 4.274 4.051 1.444 1.00 0.00 C ATOM 99 CG GLU A 7 4.720 4.960 2.591 1.00 0.00 C ATOM 100 CD GLU A 7 6.242 5.105 2.568 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.912 4.174 2.983 1.00 0.00 O ATOM 102 OE2 GLU A 7 6.713 6.144 2.137 1.00 0.00 O ATOM 0 H GLU A 7 2.002 4.728 1.916 1.00 0.00 H new ATOM 0 HA GLU A 7 4.080 5.725 0.050 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.643 3.249 1.827 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.142 3.581 0.982 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.250 5.939 2.497 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.399 4.543 3.545 1.00 0.00 H new ATOM 109 N MET A 8 4.181 3.534 -1.500 1.00 0.00 N ATOM 110 CA MET A 8 3.912 2.674 -2.691 1.00 0.00 C ATOM 111 C MET A 8 3.311 1.339 -2.237 1.00 0.00 C ATOM 112 O MET A 8 3.909 0.617 -1.464 1.00 0.00 O ATOM 113 CB MET A 8 5.280 2.455 -3.340 1.00 0.00 C ATOM 114 CG MET A 8 5.122 2.424 -4.859 1.00 0.00 C ATOM 115 SD MET A 8 5.659 4.006 -5.553 1.00 0.00 S ATOM 116 CE MET A 8 5.597 3.519 -7.294 1.00 0.00 C ATOM 0 H MET A 8 5.166 3.705 -1.297 1.00 0.00 H new ATOM 0 HA MET A 8 3.205 3.128 -3.385 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.964 3.253 -3.051 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.715 1.519 -2.989 1.00 0.00 H new ATOM 0 HG2 MET A 8 5.713 1.611 -5.280 1.00 0.00 H new ATOM 0 HG3 MET A 8 4.082 2.233 -5.123 1.00 0.00 H new ATOM 0 HE1 MET A 8 5.896 4.361 -7.918 1.00 0.00 H new ATOM 0 HE2 MET A 8 6.276 2.683 -7.462 1.00 0.00 H new ATOM 0 HE3 MET A 8 4.581 3.219 -7.552 1.00 0.00 H new ATOM 126 N CYS A 9 2.128 1.005 -2.692 1.00 0.00 N ATOM 127 CA CYS A 9 1.512 -0.283 -2.251 1.00 0.00 C ATOM 128 C CYS A 9 1.183 -1.183 -3.439 1.00 0.00 C ATOM 129 O CYS A 9 1.571 -0.934 -4.564 1.00 0.00 O ATOM 130 CB CYS A 9 0.231 0.113 -1.521 1.00 0.00 C ATOM 131 SG CYS A 9 -1.001 0.680 -2.716 1.00 0.00 S ATOM 0 H CYS A 9 1.570 1.560 -3.340 1.00 0.00 H new ATOM 0 HA CYS A 9 2.195 -0.849 -1.618 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.157 -0.737 -0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.442 0.902 -0.799 1.00 0.00 H new ATOM 136 N ASN A 10 0.466 -2.234 -3.175 1.00 0.00 N ATOM 137 CA ASN A 10 0.087 -3.188 -4.260 1.00 0.00 C ATOM 138 C ASN A 10 -1.350 -3.686 -4.057 1.00 0.00 C ATOM 139 O ASN A 10 -1.769 -3.968 -2.953 1.00 0.00 O ATOM 140 CB ASN A 10 1.078 -4.346 -4.131 1.00 0.00 C ATOM 141 CG ASN A 10 1.647 -4.682 -5.509 1.00 0.00 C ATOM 142 OD1 ASN A 10 0.902 -4.514 -6.566 1.00 0.00 O flip ATOM 143 ND2 ASN A 10 2.780 -5.104 -5.625 1.00 0.00 N flip ATOM 0 H ASN A 10 0.121 -2.479 -2.247 1.00 0.00 H new ATOM 0 HA ASN A 10 0.124 -2.725 -5.246 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.884 -4.075 -3.449 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.581 -5.219 -3.708 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.362 -5.235 -4.798 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.149 -5.327 -6.549 1.00 0.00 H new ATOM 150 N LEU A 11 -2.106 -3.794 -5.116 1.00 0.00 N ATOM 151 CA LEU A 11 -3.515 -4.268 -4.982 1.00 0.00 C ATOM 152 C LEU A 11 -3.555 -5.745 -4.576 1.00 0.00 C ATOM 153 O LEU A 11 -4.561 -6.240 -4.107 1.00 0.00 O ATOM 154 CB LEU A 11 -4.124 -4.081 -6.372 1.00 0.00 C ATOM 155 CG LEU A 11 -5.589 -3.665 -6.237 1.00 0.00 C ATOM 156 CD1 LEU A 11 -5.675 -2.152 -6.032 1.00 0.00 C ATOM 157 CD2 LEU A 11 -6.344 -4.049 -7.511 1.00 0.00 C ATOM 0 H LEU A 11 -1.810 -3.575 -6.067 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.059 -3.719 -4.213 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.569 -3.322 -6.924 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.049 -5.008 -6.941 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.033 -4.172 -5.381 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.720 -1.857 -5.936 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.135 -1.876 -5.126 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.231 -1.643 -6.888 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.389 -3.754 -7.418 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.898 -3.540 -8.366 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.284 -5.127 -7.659 1.00 0.00 H new ATOM 169 N LEU A 12 -2.475 -6.456 -4.756 1.00 0.00 N ATOM 170 CA LEU A 12 -2.467 -7.900 -4.383 1.00 0.00 C ATOM 171 C LEU A 12 -1.567 -8.140 -3.168 1.00 0.00 C ATOM 172 O LEU A 12 -1.995 -8.674 -2.164 1.00 0.00 O ATOM 173 CB LEU A 12 -1.912 -8.625 -5.610 1.00 0.00 C ATOM 174 CG LEU A 12 -2.769 -9.856 -5.900 1.00 0.00 C ATOM 175 CD1 LEU A 12 -2.952 -10.664 -4.613 1.00 0.00 C ATOM 176 CD2 LEU A 12 -4.137 -9.408 -6.416 1.00 0.00 C ATOM 0 H LEU A 12 -1.601 -6.101 -5.144 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.461 -8.255 -4.111 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.911 -7.957 -6.472 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.878 -8.921 -5.435 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.278 -10.475 -6.651 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.563 -11.543 -4.819 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.978 -10.979 -4.240 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.445 -10.046 -3.863 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.752 -10.284 -6.624 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.626 -8.792 -5.662 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.009 -8.829 -7.330 1.00 0.00 H new ATOM 188 N ASP A 13 -0.322 -7.758 -3.250 1.00 0.00 N ATOM 189 CA ASP A 13 0.596 -7.977 -2.097 1.00 0.00 C ATOM 190 C ASP A 13 0.911 -6.652 -1.399 1.00 0.00 C ATOM 191 O ASP A 13 2.055 -6.265 -1.268 1.00 0.00 O ATOM 192 CB ASP A 13 1.863 -8.575 -2.710 1.00 0.00 C ATOM 193 CG ASP A 13 1.679 -10.083 -2.878 1.00 0.00 C ATOM 194 OD1 ASP A 13 0.555 -10.541 -2.756 1.00 0.00 O ATOM 195 OD2 ASP A 13 2.666 -10.756 -3.124 1.00 0.00 O ATOM 0 H ASP A 13 0.098 -7.306 -4.062 1.00 0.00 H new ATOM 0 HA ASP A 13 0.157 -8.630 -1.343 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.067 -8.112 -3.675 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.722 -8.371 -2.070 1.00 0.00 H new ATOM 200 N GLN A 14 -0.093 -5.957 -0.938 1.00 0.00 N ATOM 201 CA GLN A 14 0.155 -4.665 -0.241 1.00 0.00 C ATOM 202 C GLN A 14 0.555 -4.936 1.215 1.00 0.00 C ATOM 203 O GLN A 14 0.152 -5.916 1.809 1.00 0.00 O ATOM 204 CB GLN A 14 -1.180 -3.905 -0.333 1.00 0.00 C ATOM 205 CG GLN A 14 -1.485 -3.173 0.981 1.00 0.00 C ATOM 206 CD GLN A 14 -2.034 -4.172 2.001 1.00 0.00 C ATOM 207 OE1 GLN A 14 -1.606 -4.196 3.138 1.00 0.00 O ATOM 208 NE2 GLN A 14 -2.971 -5.004 1.637 1.00 0.00 N ATOM 0 H GLN A 14 -1.073 -6.229 -1.014 1.00 0.00 H new ATOM 0 HA GLN A 14 0.967 -4.087 -0.683 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.139 -3.188 -1.153 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.986 -4.603 -0.561 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.581 -2.702 1.367 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.210 -2.377 0.808 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.329 -4.983 0.682 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.345 -5.676 2.307 1.00 0.00 H new ATOM 217 N ASN A 15 1.340 -4.070 1.791 1.00 0.00 N ATOM 218 CA ASN A 15 1.760 -4.270 3.206 1.00 0.00 C ATOM 219 C ASN A 15 1.599 -2.963 3.985 1.00 0.00 C ATOM 220 O ASN A 15 2.459 -2.576 4.751 1.00 0.00 O ATOM 221 CB ASN A 15 3.235 -4.674 3.132 1.00 0.00 C ATOM 222 CG ASN A 15 3.383 -5.927 2.267 1.00 0.00 C ATOM 223 OD1 ASN A 15 2.478 -6.864 2.340 1.00 0.00 O flip ATOM 224 ND2 ASN A 15 4.332 -6.056 1.518 1.00 0.00 N flip ATOM 0 H ASN A 15 1.709 -3.231 1.343 1.00 0.00 H new ATOM 0 HA ASN A 15 1.160 -5.024 3.715 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.825 -3.859 2.713 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.621 -4.864 4.134 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.040 -5.324 1.461 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.420 -6.897 0.947 1.00 0.00 H new ATOM 231 N CYS A 16 0.501 -2.279 3.798 1.00 0.00 N ATOM 232 CA CYS A 16 0.294 -1.000 4.532 1.00 0.00 C ATOM 233 C CYS A 16 0.397 -1.245 6.038 1.00 0.00 C ATOM 234 O CYS A 16 0.384 -2.371 6.497 1.00 0.00 O ATOM 235 CB CYS A 16 -1.116 -0.534 4.160 1.00 0.00 C ATOM 236 SG CYS A 16 -1.305 -0.515 2.358 1.00 0.00 S ATOM 0 H CYS A 16 -0.257 -2.550 3.172 1.00 0.00 H new ATOM 0 HA CYS A 16 1.042 -0.252 4.271 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.857 -1.198 4.605 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.297 0.462 4.564 1.00 0.00 H new ATOM 241 N CYS A 17 0.512 -0.203 6.808 1.00 0.00 N ATOM 242 CA CYS A 17 0.632 -0.372 8.280 1.00 0.00 C ATOM 243 C CYS A 17 -0.733 -0.659 8.912 1.00 0.00 C ATOM 244 O CYS A 17 -0.853 -1.492 9.788 1.00 0.00 O ATOM 245 CB CYS A 17 1.202 0.956 8.783 1.00 0.00 C ATOM 246 SG CYS A 17 2.443 0.639 10.065 1.00 0.00 S ATOM 0 H CYS A 17 0.528 0.763 6.480 1.00 0.00 H new ATOM 0 HA CYS A 17 1.269 -1.216 8.544 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.651 1.507 7.956 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.402 1.578 9.183 1.00 0.00 H new ATOM 251 N ASP A 18 -1.762 0.016 8.484 1.00 0.00 N ATOM 252 CA ASP A 18 -3.105 -0.241 9.084 1.00 0.00 C ATOM 253 C ASP A 18 -4.231 0.260 8.174 1.00 0.00 C ATOM 254 O ASP A 18 -5.133 0.942 8.619 1.00 0.00 O ATOM 255 CB ASP A 18 -3.101 0.536 10.399 1.00 0.00 C ATOM 256 CG ASP A 18 -2.656 -0.383 11.538 1.00 0.00 C ATOM 257 OD1 ASP A 18 -2.755 -1.587 11.374 1.00 0.00 O ATOM 258 OD2 ASP A 18 -2.226 0.135 12.556 1.00 0.00 O ATOM 0 H ASP A 18 -1.736 0.727 7.753 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.282 -1.307 9.227 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.430 1.391 10.325 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.097 0.929 10.604 1.00 0.00 H new ATOM 263 N GLY A 19 -4.203 -0.068 6.909 1.00 0.00 N ATOM 264 CA GLY A 19 -5.288 0.399 6.010 1.00 0.00 C ATOM 265 C GLY A 19 -5.437 -0.566 4.836 1.00 0.00 C ATOM 266 O GLY A 19 -5.736 -1.732 5.003 1.00 0.00 O ATOM 0 H GLY A 19 -3.480 -0.635 6.466 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.226 0.464 6.561 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.063 1.401 5.643 1.00 0.00 H new ATOM 270 N TYR A 20 -5.232 -0.080 3.649 1.00 0.00 N ATOM 271 CA TYR A 20 -5.359 -0.936 2.441 1.00 0.00 C ATOM 272 C TYR A 20 -4.629 -0.288 1.268 1.00 0.00 C ATOM 273 O TYR A 20 -4.316 0.883 1.294 1.00 0.00 O ATOM 274 CB TYR A 20 -6.853 -0.987 2.153 1.00 0.00 C ATOM 275 CG TYR A 20 -7.423 -2.293 2.650 1.00 0.00 C ATOM 276 CD1 TYR A 20 -7.363 -3.433 1.840 1.00 0.00 C ATOM 277 CD2 TYR A 20 -8.009 -2.365 3.918 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.891 -4.646 2.297 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.537 -3.578 4.376 1.00 0.00 C ATOM 280 CZ TYR A 20 -8.478 -4.718 3.565 1.00 0.00 C ATOM 281 OH TYR A 20 -9.000 -5.913 4.016 1.00 0.00 O ATOM 0 H TYR A 20 -4.978 0.890 3.461 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.931 -1.927 2.590 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.356 -0.151 2.640 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -7.030 -0.886 1.082 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.909 -3.377 0.862 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.054 -1.486 4.543 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.845 -5.525 1.672 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.990 -3.635 5.355 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.369 -5.790 4.916 1.00 0.00 H new ATOM 291 N CYS A 21 -4.372 -1.024 0.227 1.00 0.00 N ATOM 292 CA CYS A 21 -3.684 -0.412 -0.939 1.00 0.00 C ATOM 293 C CYS A 21 -4.705 -0.086 -2.027 1.00 0.00 C ATOM 294 O CYS A 21 -5.430 -0.943 -2.491 1.00 0.00 O ATOM 295 CB CYS A 21 -2.691 -1.460 -1.438 1.00 0.00 C ATOM 296 SG CYS A 21 -2.092 -0.977 -3.078 1.00 0.00 S ATOM 0 H CYS A 21 -4.605 -2.012 0.133 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.179 0.516 -0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.856 -1.547 -0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.169 -2.438 -1.486 1.00 0.00 H new ATOM 301 N ILE A 22 -4.760 1.144 -2.445 1.00 0.00 N ATOM 302 CA ILE A 22 -5.727 1.524 -3.510 1.00 0.00 C ATOM 303 C ILE A 22 -4.977 2.248 -4.626 1.00 0.00 C ATOM 304 O ILE A 22 -4.144 3.091 -4.371 1.00 0.00 O ATOM 305 CB ILE A 22 -6.776 2.437 -2.849 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.217 3.100 -1.574 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.003 1.595 -2.488 1.00 0.00 C ATOM 308 CD1 ILE A 22 -7.368 3.646 -0.725 1.00 0.00 C ATOM 0 H ILE A 22 -4.177 1.905 -2.096 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.218 0.657 -3.952 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.045 3.227 -3.551 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.641 2.375 -0.999 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.536 3.908 -1.842 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.755 2.230 -2.019 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.418 1.150 -3.392 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.711 0.805 -1.796 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.967 4.113 0.174 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.926 4.385 -1.300 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.032 2.829 -0.444 1.00 0.00 H new ATOM 320 N VAL A 23 -5.246 1.899 -5.857 1.00 0.00 N ATOM 321 CA VAL A 23 -4.528 2.538 -6.999 1.00 0.00 C ATOM 322 C VAL A 23 -3.044 2.147 -6.950 1.00 0.00 C ATOM 323 O VAL A 23 -2.622 1.210 -7.598 1.00 0.00 O ATOM 324 CB VAL A 23 -4.724 4.048 -6.823 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.208 4.780 -8.064 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.215 4.346 -6.645 1.00 0.00 C ATOM 0 H VAL A 23 -5.936 1.195 -6.121 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.908 2.216 -7.969 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.172 4.386 -5.946 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.348 5.854 -7.938 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.148 4.566 -8.198 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.760 4.443 -8.941 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.359 5.419 -6.519 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.761 4.007 -7.525 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.588 3.824 -5.763 1.00 0.00 H new ATOM 336 N LEU A 24 -2.254 2.840 -6.178 1.00 0.00 N ATOM 337 CA LEU A 24 -0.807 2.494 -6.076 1.00 0.00 C ATOM 338 C LEU A 24 -0.224 3.090 -4.800 1.00 0.00 C ATOM 339 O LEU A 24 0.967 3.303 -4.690 1.00 0.00 O ATOM 340 CB LEU A 24 -0.160 3.117 -7.316 1.00 0.00 C ATOM 341 CG LEU A 24 0.035 2.044 -8.390 1.00 0.00 C ATOM 342 CD1 LEU A 24 0.806 2.636 -9.572 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.826 0.874 -7.801 1.00 0.00 C ATOM 0 H LEU A 24 -2.549 3.635 -5.611 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.634 1.419 -6.033 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.788 3.921 -7.701 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.800 3.561 -7.053 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.938 1.692 -8.732 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.944 1.871 -10.336 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.244 3.471 -9.992 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.780 2.989 -9.231 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.966 0.109 -8.564 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.799 1.228 -7.459 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.278 0.451 -6.959 1.00 0.00 H new ATOM 355 N VAL A 25 -1.054 3.368 -3.833 1.00 0.00 N ATOM 356 CA VAL A 25 -0.542 3.953 -2.576 1.00 0.00 C ATOM 357 C VAL A 25 -1.336 3.443 -1.369 1.00 0.00 C ATOM 358 O VAL A 25 -2.551 3.384 -1.385 1.00 0.00 O ATOM 359 CB VAL A 25 -0.737 5.457 -2.734 1.00 0.00 C ATOM 360 CG1 VAL A 25 0.415 6.041 -3.553 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.066 5.746 -3.444 1.00 0.00 C ATOM 0 H VAL A 25 -2.062 3.213 -3.865 1.00 0.00 H new ATOM 0 HA VAL A 25 0.499 3.683 -2.402 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.753 5.917 -1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.274 7.116 -3.665 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.358 5.850 -3.041 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.435 5.573 -4.537 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.195 6.823 -3.551 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.060 5.281 -4.430 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.889 5.339 -2.856 1.00 0.00 H new ATOM 371 N CYS A 26 -0.649 3.092 -0.317 1.00 0.00 N ATOM 372 CA CYS A 26 -1.335 2.609 0.908 1.00 0.00 C ATOM 373 C CYS A 26 -2.211 3.730 1.472 1.00 0.00 C ATOM 374 O CYS A 26 -1.939 4.897 1.272 1.00 0.00 O ATOM 375 CB CYS A 26 -0.203 2.277 1.884 1.00 0.00 C ATOM 376 SG CYS A 26 0.284 0.542 1.692 1.00 0.00 S ATOM 0 H CYS A 26 0.369 3.121 -0.256 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.978 1.749 0.723 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.652 2.927 1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.527 2.462 2.908 1.00 0.00 H new ATOM 381 N THR A 27 -3.253 3.393 2.175 1.00 0.00 N ATOM 382 CA THR A 27 -4.135 4.450 2.747 1.00 0.00 C ATOM 383 C THR A 27 -4.556 4.069 4.169 1.00 0.00 C ATOM 384 O THR A 27 -3.902 3.218 4.750 1.00 0.00 O ATOM 385 CB THR A 27 -5.347 4.507 1.815 1.00 0.00 C ATOM 386 OG1 THR A 27 -6.137 5.643 2.136 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.187 3.237 1.972 1.00 0.00 C ATOM 388 OXT THR A 27 -5.522 4.634 4.653 1.00 0.00 O ATOM 0 H THR A 27 -3.534 2.434 2.379 1.00 0.00 H new ATOM 0 HA THR A 27 -3.636 5.417 2.814 1.00 0.00 H new ATOM 0 HB THR A 27 -5.003 4.581 0.783 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.221 5.719 3.109 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.048 3.285 1.305 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.581 2.367 1.720 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.531 3.153 3.003 1.00 0.00 H new