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=-0.00768 K(o=-0.0077,f=-1.4!) USER MOD Single : A 5 SER OG : rot -94:sc= 0.945 USER MOD Single : A 8 MET CE :methyl -160:sc= -0.0631 (180deg=-0.874) USER MOD Single : A 10 ASN : amide:sc= -0.115 X(o=-0.12,f=-0.43) USER MOD Single : A 14 GLN : amide:sc= -7.84! C(o=-7.8!,f=-8.4!) USER MOD Single : A 15 ASN :FLIP amide:sc= 0 F(o=-1.5,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -39:sc= 0.354 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 6.123 -2.318 7.753 1.00 0.00 N ATOM 28 CA CYS A 2 4.838 -1.776 7.230 1.00 0.00 C ATOM 29 C CYS A 2 5.102 -0.602 6.284 1.00 0.00 C ATOM 30 O CYS A 2 6.171 -0.026 6.279 1.00 0.00 O ATOM 31 CB CYS A 2 4.060 -1.347 8.479 1.00 0.00 C ATOM 32 SG CYS A 2 4.382 0.389 8.906 1.00 0.00 S ATOM 0 HA CYS A 2 4.275 -2.504 6.646 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.993 -1.488 8.310 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.337 -1.986 9.318 1.00 0.00 H new ATOM 37 N LYS A 3 4.136 -0.236 5.486 1.00 0.00 N ATOM 38 CA LYS A 3 4.344 0.903 4.553 1.00 0.00 C ATOM 39 C LYS A 3 3.515 2.101 5.010 1.00 0.00 C ATOM 40 O LYS A 3 2.328 1.991 5.240 1.00 0.00 O ATOM 41 CB LYS A 3 3.861 0.398 3.194 1.00 0.00 C ATOM 42 CG LYS A 3 5.035 -0.221 2.433 1.00 0.00 C ATOM 43 CD LYS A 3 5.662 0.831 1.517 1.00 0.00 C ATOM 44 CE LYS A 3 7.004 0.315 0.990 1.00 0.00 C ATOM 45 NZ LYS A 3 7.350 1.224 -0.138 1.00 0.00 N ATOM 0 H LYS A 3 3.217 -0.675 5.441 1.00 0.00 H new ATOM 0 HA LYS A 3 5.384 1.228 4.514 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.071 -0.341 3.329 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.434 1.220 2.619 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.779 -0.597 3.135 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.692 -1.073 1.845 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.992 1.050 0.685 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.808 1.763 2.063 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.769 0.340 1.766 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.925 -0.719 0.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.259 0.934 -0.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.608 1.174 -0.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.425 2.200 0.213 1.00 0.00 H new ATOM 59 N GLN A 4 4.129 3.243 5.141 1.00 0.00 N ATOM 60 CA GLN A 4 3.371 4.444 5.578 1.00 0.00 C ATOM 61 C GLN A 4 2.038 4.501 4.842 1.00 0.00 C ATOM 62 O GLN A 4 1.985 4.347 3.641 1.00 0.00 O ATOM 63 CB GLN A 4 4.252 5.618 5.166 1.00 0.00 C ATOM 64 CG GLN A 4 3.634 6.928 5.656 1.00 0.00 C ATOM 65 CD GLN A 4 4.733 7.983 5.805 1.00 0.00 C ATOM 66 OE1 GLN A 4 5.833 7.803 5.322 1.00 0.00 O ATOM 67 NE2 GLN A 4 4.479 9.083 6.458 1.00 0.00 N ATOM 0 H GLN A 4 5.122 3.395 4.964 1.00 0.00 H new ATOM 0 HA GLN A 4 3.154 4.445 6.646 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.252 5.498 5.584 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.360 5.640 4.082 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.877 7.272 4.951 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.132 6.772 6.611 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.555 9.234 6.863 1.00 0.00 H new ATOM 0 HE22 GLN A 4 5.204 9.793 6.563 1.00 0.00 H new ATOM 76 N SER A 5 0.959 4.718 5.535 1.00 0.00 N ATOM 77 CA SER A 5 -0.347 4.777 4.827 1.00 0.00 C ATOM 78 C SER A 5 -0.342 5.964 3.867 1.00 0.00 C ATOM 79 O SER A 5 -0.587 7.092 4.245 1.00 0.00 O ATOM 80 CB SER A 5 -1.401 4.953 5.919 1.00 0.00 C ATOM 81 OG SER A 5 -1.719 3.683 6.471 1.00 0.00 O ATOM 0 H SER A 5 0.923 4.855 6.545 1.00 0.00 H new ATOM 0 HA SER A 5 -0.548 3.882 4.238 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.027 5.618 6.698 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.296 5.418 5.505 1.00 0.00 H new ATOM 0 HG SER A 5 -2.500 3.312 6.010 1.00 0.00 H new ATOM 87 N GLY A 6 -0.050 5.706 2.626 1.00 0.00 N ATOM 88 CA GLY A 6 -0.006 6.800 1.618 1.00 0.00 C ATOM 89 C GLY A 6 1.206 6.596 0.702 1.00 0.00 C ATOM 90 O GLY A 6 1.428 7.350 -0.224 1.00 0.00 O ATOM 0 H GLY A 6 0.162 4.777 2.263 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.924 6.806 1.030 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.059 7.767 2.117 1.00 0.00 H new ATOM 94 N GLU A 7 1.989 5.576 0.947 1.00 0.00 N ATOM 95 CA GLU A 7 3.178 5.324 0.079 1.00 0.00 C ATOM 96 C GLU A 7 2.756 4.541 -1.156 1.00 0.00 C ATOM 97 O GLU A 7 1.593 4.309 -1.382 1.00 0.00 O ATOM 98 CB GLU A 7 4.137 4.495 0.935 1.00 0.00 C ATOM 99 CG GLU A 7 5.045 5.429 1.739 1.00 0.00 C ATOM 100 CD GLU A 7 6.028 6.121 0.792 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.387 5.513 -0.203 1.00 0.00 O ATOM 102 OE2 GLU A 7 6.403 7.245 1.077 1.00 0.00 O ATOM 0 H GLU A 7 1.857 4.909 1.708 1.00 0.00 H new ATOM 0 HA GLU A 7 3.643 6.248 -0.264 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.574 3.850 1.609 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.738 3.845 0.300 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.446 6.172 2.266 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.589 4.863 2.496 1.00 0.00 H new ATOM 109 N MET A 8 3.697 4.132 -1.952 1.00 0.00 N ATOM 110 CA MET A 8 3.355 3.351 -3.182 1.00 0.00 C ATOM 111 C MET A 8 3.202 1.867 -2.830 1.00 0.00 C ATOM 112 O MET A 8 4.015 1.307 -2.121 1.00 0.00 O ATOM 113 CB MET A 8 4.541 3.561 -4.126 1.00 0.00 C ATOM 114 CG MET A 8 4.094 3.328 -5.569 1.00 0.00 C ATOM 115 SD MET A 8 5.549 3.152 -6.632 1.00 0.00 S ATOM 116 CE MET A 8 6.199 4.827 -6.412 1.00 0.00 C ATOM 0 H MET A 8 4.693 4.302 -1.810 1.00 0.00 H new ATOM 0 HA MET A 8 2.416 3.672 -3.633 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.933 4.572 -4.015 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.349 2.876 -3.870 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.476 2.432 -5.629 1.00 0.00 H new ATOM 0 HG3 MET A 8 3.480 4.162 -5.910 1.00 0.00 H new ATOM 0 HE1 MET A 8 6.879 5.064 -7.230 1.00 0.00 H new ATOM 0 HE2 MET A 8 5.374 5.540 -6.408 1.00 0.00 H new ATOM 0 HE3 MET A 8 6.736 4.888 -5.465 1.00 0.00 H new ATOM 126 N CYS A 9 2.168 1.220 -3.307 1.00 0.00 N ATOM 127 CA CYS A 9 1.989 -0.226 -2.972 1.00 0.00 C ATOM 128 C CYS A 9 1.556 -1.033 -4.187 1.00 0.00 C ATOM 129 O CYS A 9 1.590 -0.574 -5.311 1.00 0.00 O ATOM 130 CB CYS A 9 0.888 -0.265 -1.920 1.00 0.00 C ATOM 131 SG CYS A 9 -0.628 0.441 -2.604 1.00 0.00 S ATOM 0 H CYS A 9 1.448 1.624 -3.906 1.00 0.00 H new ATOM 0 HA CYS A 9 2.926 -0.660 -2.622 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.711 -1.292 -1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.195 0.294 -1.036 1.00 0.00 H new ATOM 136 N ASN A 10 1.145 -2.244 -3.949 1.00 0.00 N ATOM 137 CA ASN A 10 0.696 -3.123 -5.065 1.00 0.00 C ATOM 138 C ASN A 10 -0.729 -3.612 -4.804 1.00 0.00 C ATOM 139 O ASN A 10 -1.105 -3.884 -3.680 1.00 0.00 O ATOM 140 CB ASN A 10 1.675 -4.296 -5.061 1.00 0.00 C ATOM 141 CG ASN A 10 2.674 -4.138 -6.210 1.00 0.00 C ATOM 142 OD1 ASN A 10 2.297 -3.809 -7.317 1.00 0.00 O ATOM 143 ND2 ASN A 10 3.940 -4.362 -5.991 1.00 0.00 N ATOM 0 H ASN A 10 1.100 -2.668 -3.022 1.00 0.00 H new ATOM 0 HA ASN A 10 0.685 -2.606 -6.024 1.00 0.00 H new ATOM 0 HB2 ASN A 10 2.204 -4.337 -4.109 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.132 -5.236 -5.165 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.614 -4.261 -6.749 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.256 -4.638 -5.061 1.00 0.00 H new ATOM 150 N LEU A 11 -1.529 -3.728 -5.828 1.00 0.00 N ATOM 151 CA LEU A 11 -2.926 -4.202 -5.625 1.00 0.00 C ATOM 152 C LEU A 11 -2.945 -5.720 -5.433 1.00 0.00 C ATOM 153 O LEU A 11 -3.990 -6.323 -5.286 1.00 0.00 O ATOM 154 CB LEU A 11 -3.675 -3.804 -6.899 1.00 0.00 C ATOM 155 CG LEU A 11 -3.016 -4.463 -8.111 1.00 0.00 C ATOM 156 CD1 LEU A 11 -4.066 -5.247 -8.899 1.00 0.00 C ATOM 157 CD2 LEU A 11 -2.410 -3.384 -9.010 1.00 0.00 C ATOM 0 H LEU A 11 -1.277 -3.516 -6.793 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.385 -3.767 -4.738 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.719 -4.110 -6.829 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.667 -2.720 -7.013 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.232 -5.141 -7.774 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.596 -5.717 -9.763 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.502 -6.015 -8.260 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.850 -4.568 -9.236 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.940 -3.853 -9.875 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.196 -2.707 -9.346 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.662 -2.822 -8.450 1.00 0.00 H new ATOM 169 N LEU A 12 -1.797 -6.344 -5.421 1.00 0.00 N ATOM 170 CA LEU A 12 -1.760 -7.821 -5.222 1.00 0.00 C ATOM 171 C LEU A 12 -1.764 -8.133 -3.726 1.00 0.00 C ATOM 172 O LEU A 12 -2.670 -8.760 -3.213 1.00 0.00 O ATOM 173 CB LEU A 12 -0.445 -8.297 -5.855 1.00 0.00 C ATOM 174 CG LEU A 12 -0.363 -7.882 -7.331 1.00 0.00 C ATOM 175 CD1 LEU A 12 -1.755 -7.890 -7.969 1.00 0.00 C ATOM 176 CD2 LEU A 12 0.242 -6.481 -7.434 1.00 0.00 C ATOM 0 H LEU A 12 -0.888 -5.897 -5.540 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.621 -8.316 -5.672 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.399 -7.877 -5.308 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.370 -9.381 -5.774 1.00 0.00 H new ATOM 0 HG LEU A 12 0.268 -8.595 -7.862 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.678 -7.593 -9.015 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.178 -8.893 -7.907 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.402 -7.190 -7.440 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.300 -6.186 -8.482 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.385 -5.773 -6.892 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.243 -6.484 -7.002 1.00 0.00 H new ATOM 188 N ASP A 13 -0.756 -7.694 -3.024 1.00 0.00 N ATOM 189 CA ASP A 13 -0.693 -7.957 -1.560 1.00 0.00 C ATOM 190 C ASP A 13 0.208 -6.923 -0.880 1.00 0.00 C ATOM 191 O ASP A 13 1.321 -7.217 -0.493 1.00 0.00 O ATOM 192 CB ASP A 13 -0.092 -9.357 -1.436 1.00 0.00 C ATOM 193 CG ASP A 13 -0.312 -9.889 -0.019 1.00 0.00 C ATOM 194 OD1 ASP A 13 0.439 -9.503 0.861 1.00 0.00 O ATOM 195 OD2 ASP A 13 -1.227 -10.676 0.162 1.00 0.00 O ATOM 0 H ASP A 13 0.028 -7.163 -3.403 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.671 -7.891 -1.083 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.553 -10.027 -2.162 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.974 -9.327 -1.662 1.00 0.00 H new ATOM 200 N GLN A 14 -0.261 -5.714 -0.728 1.00 0.00 N ATOM 201 CA GLN A 14 0.581 -4.675 -0.070 1.00 0.00 C ATOM 202 C GLN A 14 0.538 -4.848 1.448 1.00 0.00 C ATOM 203 O GLN A 14 -0.391 -5.410 1.994 1.00 0.00 O ATOM 204 CB GLN A 14 -0.028 -3.336 -0.462 1.00 0.00 C ATOM 205 CG GLN A 14 0.600 -2.241 0.405 1.00 0.00 C ATOM 206 CD GLN A 14 2.106 -2.176 0.136 1.00 0.00 C ATOM 207 OE1 GLN A 14 2.842 -1.573 0.892 1.00 0.00 O ATOM 208 NE2 GLN A 14 2.604 -2.774 -0.915 1.00 0.00 N ATOM 0 H GLN A 14 -1.185 -5.402 -1.029 1.00 0.00 H new ATOM 0 HA GLN A 14 1.624 -4.748 -0.379 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.153 -3.133 -1.518 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.109 -3.356 -0.322 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.139 -1.278 0.184 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.417 -2.448 1.459 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.990 -3.281 -1.552 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.607 -2.733 -1.098 1.00 0.00 H new ATOM 217 N ASN A 15 1.536 -4.369 2.135 1.00 0.00 N ATOM 218 CA ASN A 15 1.549 -4.508 3.618 1.00 0.00 C ATOM 219 C ASN A 15 1.486 -3.130 4.284 1.00 0.00 C ATOM 220 O ASN A 15 2.310 -2.795 5.114 1.00 0.00 O ATOM 221 CB ASN A 15 2.875 -5.198 3.940 1.00 0.00 C ATOM 222 CG ASN A 15 2.724 -6.710 3.760 1.00 0.00 C ATOM 223 OD1 ASN A 15 2.322 -7.182 2.612 1.00 0.00 O flip ATOM 224 ND2 ASN A 15 2.974 -7.470 4.675 1.00 0.00 N flip ATOM 0 H ASN A 15 2.342 -3.888 1.735 1.00 0.00 H new ATOM 0 HA ASN A 15 0.693 -5.075 3.985 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.661 -4.821 3.286 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.175 -4.972 4.963 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.288 -7.101 5.573 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.870 -8.476 4.545 1.00 0.00 H new ATOM 231 N CYS A 16 0.515 -2.327 3.939 1.00 0.00 N ATOM 232 CA CYS A 16 0.417 -0.985 4.574 1.00 0.00 C ATOM 233 C CYS A 16 0.563 -1.132 6.089 1.00 0.00 C ATOM 234 O CYS A 16 0.556 -2.226 6.617 1.00 0.00 O ATOM 235 CB CYS A 16 -0.975 -0.463 4.216 1.00 0.00 C ATOM 236 SG CYS A 16 -1.190 -0.460 2.417 1.00 0.00 S ATOM 0 H CYS A 16 -0.207 -2.541 3.251 1.00 0.00 H new ATOM 0 HA CYS A 16 1.195 -0.303 4.231 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.738 -1.088 4.681 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.107 0.545 4.608 1.00 0.00 H new ATOM 241 N CYS A 17 0.710 -0.047 6.790 1.00 0.00 N ATOM 242 CA CYS A 17 0.874 -0.133 8.268 1.00 0.00 C ATOM 243 C CYS A 17 -0.468 -0.362 8.966 1.00 0.00 C ATOM 244 O CYS A 17 -0.562 -1.139 9.897 1.00 0.00 O ATOM 245 CB CYS A 17 1.476 1.211 8.677 1.00 0.00 C ATOM 246 SG CYS A 17 2.742 0.949 9.945 1.00 0.00 S ATOM 0 H CYS A 17 0.724 0.898 6.405 1.00 0.00 H new ATOM 0 HA CYS A 17 1.507 -0.973 8.554 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.913 1.704 7.809 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.696 1.869 9.059 1.00 0.00 H new ATOM 251 N ASP A 18 -1.503 0.305 8.545 1.00 0.00 N ATOM 252 CA ASP A 18 -2.819 0.106 9.218 1.00 0.00 C ATOM 253 C ASP A 18 -3.982 0.506 8.303 1.00 0.00 C ATOM 254 O ASP A 18 -4.992 1.000 8.761 1.00 0.00 O ATOM 255 CB ASP A 18 -2.772 1.019 10.444 1.00 0.00 C ATOM 256 CG ASP A 18 -2.564 2.467 9.993 1.00 0.00 C ATOM 257 OD1 ASP A 18 -2.132 2.660 8.869 1.00 0.00 O ATOM 258 OD2 ASP A 18 -2.840 3.357 10.779 1.00 0.00 O ATOM 0 H ASP A 18 -1.499 0.972 7.774 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.982 -0.940 9.478 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.699 0.933 11.011 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.963 0.714 11.108 1.00 0.00 H new ATOM 263 N GLY A 19 -3.862 0.296 7.022 1.00 0.00 N ATOM 264 CA GLY A 19 -4.975 0.665 6.116 1.00 0.00 C ATOM 265 C GLY A 19 -5.119 -0.396 5.029 1.00 0.00 C ATOM 266 O GLY A 19 -5.324 -1.562 5.300 1.00 0.00 O ATOM 0 H GLY A 19 -3.045 -0.113 6.569 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.904 0.752 6.680 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.784 1.639 5.665 1.00 0.00 H new ATOM 270 N TYR A 20 -5.020 0.012 3.802 1.00 0.00 N ATOM 271 CA TYR A 20 -5.154 -0.945 2.674 1.00 0.00 C ATOM 272 C TYR A 20 -4.569 -0.335 1.398 1.00 0.00 C ATOM 273 O TYR A 20 -4.682 0.851 1.163 1.00 0.00 O ATOM 274 CB TYR A 20 -6.658 -1.147 2.530 1.00 0.00 C ATOM 275 CG TYR A 20 -7.055 -2.447 3.190 1.00 0.00 C ATOM 276 CD1 TYR A 20 -6.831 -3.665 2.536 1.00 0.00 C ATOM 277 CD2 TYR A 20 -7.640 -2.433 4.463 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.195 -4.868 3.153 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.003 -3.637 5.080 1.00 0.00 C ATOM 280 CZ TYR A 20 -7.781 -4.855 4.424 1.00 0.00 C ATOM 281 OH TYR A 20 -8.137 -6.041 5.032 1.00 0.00 O ATOM 0 H TYR A 20 -4.850 0.979 3.527 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.625 -1.882 2.848 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.193 -0.315 2.988 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.935 -1.162 1.476 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.378 -3.676 1.556 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -7.811 -1.494 4.968 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.023 -5.807 2.648 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.454 -3.626 6.061 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.529 -5.854 5.910 1.00 0.00 H new ATOM 291 N CYS A 21 -3.953 -1.125 0.565 1.00 0.00 N ATOM 292 CA CYS A 21 -3.382 -0.562 -0.689 1.00 0.00 C ATOM 293 C CYS A 21 -4.478 -0.386 -1.742 1.00 0.00 C ATOM 294 O CYS A 21 -5.012 -1.347 -2.262 1.00 0.00 O ATOM 295 CB CYS A 21 -2.348 -1.581 -1.163 1.00 0.00 C ATOM 296 SG CYS A 21 -1.830 -1.165 -2.846 1.00 0.00 S ATOM 0 H CYS A 21 -3.821 -2.128 0.696 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.936 0.419 -0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.487 -1.581 -0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.771 -2.585 -1.138 1.00 0.00 H new ATOM 301 N ILE A 22 -4.810 0.832 -2.069 1.00 0.00 N ATOM 302 CA ILE A 22 -5.865 1.067 -3.101 1.00 0.00 C ATOM 303 C ILE A 22 -5.261 1.837 -4.270 1.00 0.00 C ATOM 304 O ILE A 22 -4.331 2.592 -4.100 1.00 0.00 O ATOM 305 CB ILE A 22 -6.978 1.884 -2.425 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.449 2.593 -1.170 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.117 0.946 -2.029 1.00 0.00 C ATOM 308 CD1 ILE A 22 -7.608 3.277 -0.440 1.00 0.00 C ATOM 0 H ILE A 22 -4.399 1.675 -1.668 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.268 0.131 -3.488 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.334 2.638 -3.127 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.965 1.873 -0.510 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.695 3.330 -1.447 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.910 1.519 -1.549 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.511 0.456 -2.919 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.743 0.192 -1.336 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.231 3.780 0.451 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -8.073 4.009 -1.101 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.347 2.530 -0.150 1.00 0.00 H new ATOM 320 N VAL A 23 -5.764 1.640 -5.458 1.00 0.00 N ATOM 321 CA VAL A 23 -5.189 2.353 -6.634 1.00 0.00 C ATOM 322 C VAL A 23 -3.701 2.014 -6.754 1.00 0.00 C ATOM 323 O VAL A 23 -3.323 1.080 -7.433 1.00 0.00 O ATOM 324 CB VAL A 23 -5.397 3.846 -6.351 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.618 4.682 -7.369 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.886 4.179 -6.464 1.00 0.00 C ATOM 0 H VAL A 23 -6.546 1.018 -5.665 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.662 2.066 -7.573 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.040 4.074 -5.347 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.770 5.741 -7.162 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.556 4.447 -7.296 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.972 4.454 -8.374 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.038 5.240 -6.263 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.236 3.946 -7.470 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.447 3.589 -5.739 1.00 0.00 H new ATOM 336 N LEU A 24 -2.855 2.758 -6.095 1.00 0.00 N ATOM 337 CA LEU A 24 -1.389 2.474 -6.165 1.00 0.00 C ATOM 338 C LEU A 24 -0.686 3.031 -4.941 1.00 0.00 C ATOM 339 O LEU A 24 0.510 3.249 -4.943 1.00 0.00 O ATOM 340 CB LEU A 24 -0.908 3.184 -7.427 1.00 0.00 C ATOM 341 CG LEU A 24 -0.786 2.176 -8.566 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.889 2.910 -9.903 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.566 1.467 -8.470 1.00 0.00 C ATOM 0 H LEU A 24 -3.114 3.552 -5.510 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.178 1.405 -6.193 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.607 3.974 -7.701 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.055 3.660 -7.244 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.587 1.440 -8.495 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.802 2.193 -10.719 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.852 3.417 -9.966 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.087 3.644 -9.978 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.657 0.746 -9.282 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.368 2.201 -8.545 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.638 0.948 -7.514 1.00 0.00 H new ATOM 355 N VAL A 25 -1.412 3.267 -3.895 1.00 0.00 N ATOM 356 CA VAL A 25 -0.778 3.810 -2.681 1.00 0.00 C ATOM 357 C VAL A 25 -1.513 3.354 -1.417 1.00 0.00 C ATOM 358 O VAL A 25 -2.729 3.310 -1.363 1.00 0.00 O ATOM 359 CB VAL A 25 -0.868 5.331 -2.823 1.00 0.00 C ATOM 360 CG1 VAL A 25 0.353 5.850 -3.582 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.144 5.725 -3.581 1.00 0.00 C ATOM 0 H VAL A 25 -2.417 3.107 -3.831 1.00 0.00 H new ATOM 0 HA VAL A 25 0.250 3.462 -2.584 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.898 5.773 -1.827 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.286 6.933 -3.682 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.259 5.591 -3.034 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.386 5.396 -4.572 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.192 6.810 -3.673 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.130 5.277 -4.574 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.017 5.368 -3.034 1.00 0.00 H new ATOM 371 N CYS A 26 -0.769 3.029 -0.397 1.00 0.00 N ATOM 372 CA CYS A 26 -1.389 2.597 0.890 1.00 0.00 C ATOM 373 C CYS A 26 -2.279 3.723 1.428 1.00 0.00 C ATOM 374 O CYS A 26 -1.937 4.886 1.339 1.00 0.00 O ATOM 375 CB CYS A 26 -0.212 2.361 1.841 1.00 0.00 C ATOM 376 SG CYS A 26 0.353 0.644 1.719 1.00 0.00 S ATOM 0 H CYS A 26 0.251 3.044 -0.398 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.007 1.706 0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.605 3.039 1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.512 2.581 2.865 1.00 0.00 H new ATOM 381 N THR A 27 -3.411 3.398 1.988 1.00 0.00 N ATOM 382 CA THR A 27 -4.301 4.469 2.524 1.00 0.00 C ATOM 383 C THR A 27 -4.318 4.432 4.055 1.00 0.00 C ATOM 384 O THR A 27 -5.098 5.168 4.636 1.00 0.00 O ATOM 385 CB THR A 27 -5.688 4.161 1.959 1.00 0.00 C ATOM 386 OG1 THR A 27 -6.548 5.267 2.194 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.264 2.913 2.634 1.00 0.00 C ATOM 388 OXT THR A 27 -3.550 3.670 4.618 1.00 0.00 O ATOM 0 H THR A 27 -3.758 2.445 2.098 1.00 0.00 H new ATOM 0 HA THR A 27 -3.961 5.465 2.238 1.00 0.00 H new ATOM 0 HB THR A 27 -5.606 3.980 0.887 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.366 5.640 3.082 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.252 2.701 2.225 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.606 2.064 2.451 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.345 3.084 3.707 1.00 0.00 H new