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+ -166:sc= 0 (180deg=-0.093) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot -59:sc= 0.859 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= -3.63! C(o=-3.6!,f=-7.7!) USER MOD Single : A 15 ASN :FLIP amide:sc= -2.05 F(o=-3.4!,f=-2) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 5.950 -2.357 7.738 1.00 0.00 N ATOM 28 CA CYS A 2 4.683 -1.785 7.202 1.00 0.00 C ATOM 29 C CYS A 2 4.980 -0.590 6.291 1.00 0.00 C ATOM 30 O CYS A 2 6.108 -0.157 6.166 1.00 0.00 O ATOM 31 CB CYS A 2 3.879 -1.374 8.441 1.00 0.00 C ATOM 32 SG CYS A 2 4.238 0.333 8.939 1.00 0.00 S ATOM 0 HA CYS A 2 4.127 -2.495 6.589 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.814 -1.476 8.234 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.110 -2.049 9.265 1.00 0.00 H new ATOM 37 N LYS A 3 3.979 -0.057 5.649 1.00 0.00 N ATOM 38 CA LYS A 3 4.214 1.102 4.750 1.00 0.00 C ATOM 39 C LYS A 3 3.356 2.289 5.187 1.00 0.00 C ATOM 40 O LYS A 3 2.176 2.154 5.439 1.00 0.00 O ATOM 41 CB LYS A 3 3.795 0.613 3.364 1.00 0.00 C ATOM 42 CG LYS A 3 5.034 0.161 2.590 1.00 0.00 C ATOM 43 CD LYS A 3 5.002 -1.358 2.416 1.00 0.00 C ATOM 44 CE LYS A 3 6.433 -1.889 2.306 1.00 0.00 C ATOM 45 NZ LYS A 3 6.907 -1.446 0.964 1.00 0.00 N ATOM 0 H LYS A 3 3.011 -0.374 5.709 1.00 0.00 H new ATOM 0 HA LYS A 3 5.250 1.439 4.766 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.088 -0.212 3.455 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.286 1.411 2.823 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.065 0.649 1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.937 0.457 3.123 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.495 -1.821 3.262 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.436 -1.621 1.523 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.064 -1.489 3.099 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.459 -2.975 2.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.775 -1.962 0.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.172 -1.642 0.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.105 -0.425 0.985 1.00 0.00 H new ATOM 59 N GLN A 4 3.936 3.453 5.272 1.00 0.00 N ATOM 60 CA GLN A 4 3.146 4.639 5.681 1.00 0.00 C ATOM 61 C GLN A 4 1.852 4.674 4.879 1.00 0.00 C ATOM 62 O GLN A 4 1.835 4.348 3.711 1.00 0.00 O ATOM 63 CB GLN A 4 4.030 5.824 5.324 1.00 0.00 C ATOM 64 CG GLN A 4 3.453 7.102 5.934 1.00 0.00 C ATOM 65 CD GLN A 4 3.989 7.270 7.358 1.00 0.00 C ATOM 66 OE1 GLN A 4 3.299 6.986 8.318 1.00 0.00 O ATOM 67 NE2 GLN A 4 5.200 7.722 7.537 1.00 0.00 N ATOM 0 H GLN A 4 4.921 3.631 5.076 1.00 0.00 H new ATOM 0 HA GLN A 4 2.877 4.637 6.737 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.042 5.659 5.693 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.098 5.926 4.241 1.00 0.00 H new ATOM 0 HG2 GLN A 4 3.727 7.964 5.326 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.364 7.053 5.946 1.00 0.00 H new ATOM 0 HE21 GLN A 4 5.780 7.960 6.732 1.00 0.00 H new ATOM 0 HE22 GLN A 4 5.567 7.837 8.482 1.00 0.00 H new ATOM 76 N SER A 5 0.766 5.053 5.482 1.00 0.00 N ATOM 77 CA SER A 5 -0.505 5.086 4.716 1.00 0.00 C ATOM 78 C SER A 5 -0.429 6.167 3.641 1.00 0.00 C ATOM 79 O SER A 5 -0.665 7.332 3.891 1.00 0.00 O ATOM 80 CB SER A 5 -1.591 5.404 5.741 1.00 0.00 C ATOM 81 OG SER A 5 -2.358 6.514 5.288 1.00 0.00 O ATOM 0 H SER A 5 0.702 5.338 6.459 1.00 0.00 H new ATOM 0 HA SER A 5 -0.710 4.144 4.207 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.236 4.537 5.885 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.140 5.630 6.707 1.00 0.00 H new ATOM 0 HG SER A 5 -1.771 7.289 5.165 1.00 0.00 H new ATOM 87 N GLY A 6 -0.093 5.777 2.448 1.00 0.00 N ATOM 88 CA GLY A 6 0.015 6.760 1.335 1.00 0.00 C ATOM 89 C GLY A 6 1.282 6.470 0.527 1.00 0.00 C ATOM 90 O GLY A 6 1.566 7.126 -0.455 1.00 0.00 O ATOM 0 H GLY A 6 0.114 4.812 2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.863 6.697 0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.047 7.775 1.732 1.00 0.00 H new ATOM 94 N GLU A 7 2.046 5.487 0.929 1.00 0.00 N ATOM 95 CA GLU A 7 3.294 5.157 0.174 1.00 0.00 C ATOM 96 C GLU A 7 2.960 4.334 -1.059 1.00 0.00 C ATOM 97 O GLU A 7 1.816 4.135 -1.394 1.00 0.00 O ATOM 98 CB GLU A 7 4.142 4.326 1.135 1.00 0.00 C ATOM 99 CG GLU A 7 5.202 5.217 1.781 1.00 0.00 C ATOM 100 CD GLU A 7 6.593 4.682 1.442 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.792 3.485 1.570 1.00 0.00 O ATOM 102 OE2 GLU A 7 7.436 5.477 1.060 1.00 0.00 O ATOM 0 H GLU A 7 1.862 4.901 1.743 1.00 0.00 H new ATOM 0 HA GLU A 7 3.812 6.055 -0.161 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.509 3.880 1.903 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.619 3.505 0.599 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.098 6.242 1.424 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.063 5.240 2.862 1.00 0.00 H new ATOM 109 N MET A 8 3.957 3.843 -1.724 1.00 0.00 N ATOM 110 CA MET A 8 3.709 3.007 -2.935 1.00 0.00 C ATOM 111 C MET A 8 3.332 1.588 -2.496 1.00 0.00 C ATOM 112 O MET A 8 4.064 0.943 -1.771 1.00 0.00 O ATOM 113 CB MET A 8 5.035 3.014 -3.700 1.00 0.00 C ATOM 114 CG MET A 8 5.022 4.143 -4.734 1.00 0.00 C ATOM 115 SD MET A 8 4.532 5.691 -3.932 1.00 0.00 S ATOM 116 CE MET A 8 5.445 6.815 -5.019 1.00 0.00 C ATOM 0 H MET A 8 4.939 3.981 -1.486 1.00 0.00 H new ATOM 0 HA MET A 8 2.894 3.381 -3.555 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.866 3.150 -3.008 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.187 2.055 -4.195 1.00 0.00 H new ATOM 0 HG2 MET A 8 6.009 4.250 -5.183 1.00 0.00 H new ATOM 0 HG3 MET A 8 4.329 3.904 -5.541 1.00 0.00 H new ATOM 0 HE1 MET A 8 5.281 7.844 -4.699 1.00 0.00 H new ATOM 0 HE2 MET A 8 6.509 6.585 -4.969 1.00 0.00 H new ATOM 0 HE3 MET A 8 5.095 6.694 -6.044 1.00 0.00 H new ATOM 126 N CYS A 9 2.185 1.101 -2.899 1.00 0.00 N ATOM 127 CA CYS A 9 1.774 -0.266 -2.461 1.00 0.00 C ATOM 128 C CYS A 9 1.405 -1.151 -3.644 1.00 0.00 C ATOM 129 O CYS A 9 1.617 -0.813 -4.792 1.00 0.00 O ATOM 130 CB CYS A 9 0.547 -0.039 -1.585 1.00 0.00 C ATOM 131 SG CYS A 9 -0.794 0.618 -2.606 1.00 0.00 S ATOM 0 H CYS A 9 1.523 1.585 -3.505 1.00 0.00 H new ATOM 0 HA CYS A 9 2.585 -0.774 -1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.240 -0.975 -1.117 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.783 0.657 -0.780 1.00 0.00 H new ATOM 136 N ASN A 10 0.845 -2.288 -3.353 1.00 0.00 N ATOM 137 CA ASN A 10 0.441 -3.228 -4.435 1.00 0.00 C ATOM 138 C ASN A 10 -1.022 -3.639 -4.244 1.00 0.00 C ATOM 139 O ASN A 10 -1.437 -4.003 -3.161 1.00 0.00 O ATOM 140 CB ASN A 10 1.370 -4.436 -4.282 1.00 0.00 C ATOM 141 CG ASN A 10 2.450 -4.389 -5.366 1.00 0.00 C ATOM 142 OD1 ASN A 10 2.385 -5.118 -6.336 1.00 0.00 O ATOM 143 ND2 ASN A 10 3.448 -3.555 -5.242 1.00 0.00 N ATOM 0 H ASN A 10 0.648 -2.611 -2.406 1.00 0.00 H new ATOM 0 HA ASN A 10 0.522 -2.784 -5.427 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.831 -4.431 -3.294 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.798 -5.361 -4.363 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.172 -3.516 -5.959 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.503 -2.943 -4.428 1.00 0.00 H new ATOM 150 N LEU A 11 -1.807 -3.582 -5.284 1.00 0.00 N ATOM 151 CA LEU A 11 -3.243 -3.969 -5.151 1.00 0.00 C ATOM 152 C LEU A 11 -3.379 -5.449 -4.767 1.00 0.00 C ATOM 153 O LEU A 11 -4.460 -5.926 -4.484 1.00 0.00 O ATOM 154 CB LEU A 11 -3.923 -3.675 -6.507 1.00 0.00 C ATOM 155 CG LEU A 11 -3.120 -4.194 -7.719 1.00 0.00 C ATOM 156 CD1 LEU A 11 -2.218 -3.082 -8.259 1.00 0.00 C ATOM 157 CD2 LEU A 11 -2.271 -5.418 -7.353 1.00 0.00 C ATOM 0 H LEU A 11 -1.520 -3.286 -6.217 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.723 -3.398 -4.356 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.914 -4.130 -6.515 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.065 -2.599 -6.608 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.832 -4.497 -8.486 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.654 -3.454 -9.114 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.830 -2.235 -8.569 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.526 -2.763 -7.479 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.720 -5.755 -8.231 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.568 -5.150 -6.564 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.921 -6.220 -7.003 1.00 0.00 H new ATOM 169 N LEU A 12 -2.293 -6.177 -4.745 1.00 0.00 N ATOM 170 CA LEU A 12 -2.369 -7.619 -4.367 1.00 0.00 C ATOM 171 C LEU A 12 -1.419 -7.905 -3.200 1.00 0.00 C ATOM 172 O LEU A 12 -1.824 -8.393 -2.164 1.00 0.00 O ATOM 173 CB LEU A 12 -1.925 -8.385 -5.614 1.00 0.00 C ATOM 174 CG LEU A 12 -3.073 -9.268 -6.107 1.00 0.00 C ATOM 175 CD1 LEU A 12 -3.501 -10.222 -4.990 1.00 0.00 C ATOM 176 CD2 LEU A 12 -4.258 -8.384 -6.502 1.00 0.00 C ATOM 0 H LEU A 12 -1.359 -5.836 -4.972 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.370 -7.909 -4.048 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.628 -7.686 -6.396 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.053 -8.998 -5.386 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.743 -9.846 -6.970 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.319 -10.851 -5.342 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.657 -10.850 -4.705 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.832 -9.646 -4.126 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.078 -9.010 -6.854 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.587 -7.808 -5.637 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.955 -7.703 -7.297 1.00 0.00 H new ATOM 188 N ASP A 13 -0.158 -7.607 -3.361 1.00 0.00 N ATOM 189 CA ASP A 13 0.813 -7.864 -2.257 1.00 0.00 C ATOM 190 C ASP A 13 1.123 -6.566 -1.508 1.00 0.00 C ATOM 191 O ASP A 13 2.266 -6.186 -1.349 1.00 0.00 O ATOM 192 CB ASP A 13 2.068 -8.403 -2.944 1.00 0.00 C ATOM 193 CG ASP A 13 2.338 -9.827 -2.459 1.00 0.00 C ATOM 194 OD1 ASP A 13 1.965 -10.131 -1.337 1.00 0.00 O ATOM 195 OD2 ASP A 13 2.911 -10.593 -3.216 1.00 0.00 O ATOM 0 H ASP A 13 0.241 -7.198 -4.206 1.00 0.00 H new ATOM 0 HA ASP A 13 0.421 -8.566 -1.521 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.936 -8.394 -4.026 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.922 -7.763 -2.721 1.00 0.00 H new ATOM 200 N GLN A 14 0.113 -5.889 -1.043 1.00 0.00 N ATOM 201 CA GLN A 14 0.342 -4.617 -0.298 1.00 0.00 C ATOM 202 C GLN A 14 0.706 -4.911 1.162 1.00 0.00 C ATOM 203 O GLN A 14 0.420 -5.969 1.687 1.00 0.00 O ATOM 204 CB GLN A 14 -0.996 -3.860 -0.414 1.00 0.00 C ATOM 205 CG GLN A 14 -1.388 -3.208 0.927 1.00 0.00 C ATOM 206 CD GLN A 14 -1.895 -4.280 1.897 1.00 0.00 C ATOM 207 OE1 GLN A 14 -1.543 -4.280 3.059 1.00 0.00 O ATOM 208 NE2 GLN A 14 -2.716 -5.198 1.464 1.00 0.00 N ATOM 0 H GLN A 14 -0.865 -6.160 -1.146 1.00 0.00 H new ATOM 0 HA GLN A 14 1.171 -4.032 -0.697 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.917 -3.093 -1.184 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.780 -4.549 -0.729 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.529 -2.693 1.356 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.161 -2.457 0.764 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.012 -5.198 0.488 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.062 -5.915 2.102 1.00 0.00 H new ATOM 217 N ASN A 15 1.317 -3.968 1.821 1.00 0.00 N ATOM 218 CA ASN A 15 1.685 -4.169 3.250 1.00 0.00 C ATOM 219 C ASN A 15 1.524 -2.849 4.010 1.00 0.00 C ATOM 220 O ASN A 15 2.393 -2.440 4.757 1.00 0.00 O ATOM 221 CB ASN A 15 3.153 -4.605 3.236 1.00 0.00 C ATOM 222 CG ASN A 15 3.321 -5.841 2.351 1.00 0.00 C ATOM 223 OD1 ASN A 15 2.521 -6.860 2.511 1.00 0.00 O flip ATOM 224 ND2 ASN A 15 4.194 -5.883 1.505 1.00 0.00 N flip ATOM 0 H ASN A 15 1.579 -3.063 1.430 1.00 0.00 H new ATOM 0 HA ASN A 15 1.054 -4.910 3.741 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.779 -3.793 2.865 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.486 -4.825 4.250 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.820 -5.088 1.378 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.300 -6.713 0.922 1.00 0.00 H new ATOM 231 N CYS A 16 0.422 -2.172 3.822 1.00 0.00 N ATOM 232 CA CYS A 16 0.222 -0.879 4.532 1.00 0.00 C ATOM 233 C CYS A 16 0.387 -1.083 6.039 1.00 0.00 C ATOM 234 O CYS A 16 0.408 -2.195 6.528 1.00 0.00 O ATOM 235 CB CYS A 16 -1.206 -0.442 4.203 1.00 0.00 C ATOM 236 SG CYS A 16 -1.464 -0.461 2.409 1.00 0.00 S ATOM 0 H CYS A 16 -0.343 -2.458 3.211 1.00 0.00 H new ATOM 0 HA CYS A 16 0.948 -0.127 4.224 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.920 -1.108 4.688 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.388 0.559 4.594 1.00 0.00 H new ATOM 241 N CYS A 17 0.522 -0.016 6.773 1.00 0.00 N ATOM 242 CA CYS A 17 0.706 -0.135 8.246 1.00 0.00 C ATOM 243 C CYS A 17 -0.627 -0.344 8.968 1.00 0.00 C ATOM 244 O CYS A 17 -0.707 -1.086 9.926 1.00 0.00 O ATOM 245 CB CYS A 17 1.345 1.190 8.666 1.00 0.00 C ATOM 246 SG CYS A 17 2.584 0.896 9.954 1.00 0.00 S ATOM 0 H CYS A 17 0.513 0.939 6.415 1.00 0.00 H new ATOM 0 HA CYS A 17 1.321 -0.997 8.505 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.810 1.669 7.804 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.579 1.872 9.035 1.00 0.00 H new ATOM 251 N ASP A 18 -1.671 0.301 8.535 1.00 0.00 N ATOM 252 CA ASP A 18 -2.978 0.121 9.233 1.00 0.00 C ATOM 253 C ASP A 18 -4.150 0.500 8.326 1.00 0.00 C ATOM 254 O ASP A 18 -5.085 1.149 8.751 1.00 0.00 O ATOM 255 CB ASP A 18 -2.915 1.065 10.434 1.00 0.00 C ATOM 256 CG ASP A 18 -4.157 0.863 11.305 1.00 0.00 C ATOM 257 OD1 ASP A 18 -4.648 -0.252 11.352 1.00 0.00 O ATOM 258 OD2 ASP A 18 -4.597 1.829 11.908 1.00 0.00 O ATOM 0 H ASP A 18 -1.681 0.938 7.738 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.137 -0.918 9.523 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.014 0.871 11.016 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.859 2.099 10.095 1.00 0.00 H new ATOM 263 N GLY A 19 -4.120 0.101 7.085 1.00 0.00 N ATOM 264 CA GLY A 19 -5.247 0.444 6.183 1.00 0.00 C ATOM 265 C GLY A 19 -5.303 -0.560 5.034 1.00 0.00 C ATOM 266 O GLY A 19 -5.528 -1.739 5.229 1.00 0.00 O ATOM 0 H GLY A 19 -3.369 -0.444 6.662 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.186 0.432 6.736 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.120 1.454 5.792 1.00 0.00 H new ATOM 270 N TYR A 20 -5.109 -0.090 3.841 1.00 0.00 N ATOM 271 CA TYR A 20 -5.152 -0.986 2.655 1.00 0.00 C ATOM 272 C TYR A 20 -4.444 -0.321 1.480 1.00 0.00 C ATOM 273 O TYR A 20 -4.009 0.805 1.562 1.00 0.00 O ATOM 274 CB TYR A 20 -6.636 -1.142 2.353 1.00 0.00 C ATOM 275 CG TYR A 20 -7.129 -2.466 2.879 1.00 0.00 C ATOM 276 CD1 TYR A 20 -6.768 -3.654 2.236 1.00 0.00 C ATOM 277 CD2 TYR A 20 -7.950 -2.503 4.011 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.229 -4.882 2.724 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.412 -3.730 4.500 1.00 0.00 C ATOM 280 CZ TYR A 20 -8.051 -4.921 3.857 1.00 0.00 C ATOM 281 OH TYR A 20 -8.505 -6.132 4.338 1.00 0.00 O ATOM 0 H TYR A 20 -4.920 0.890 3.631 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.660 -1.943 2.830 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.197 -0.327 2.811 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.806 -1.082 1.278 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.133 -3.624 1.363 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.227 -1.585 4.507 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.951 -5.799 2.227 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.047 -3.759 5.373 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.062 -5.981 5.130 1.00 0.00 H new ATOM 291 N CYS A 21 -4.335 -0.999 0.380 1.00 0.00 N ATOM 292 CA CYS A 21 -3.668 -0.378 -0.795 1.00 0.00 C ATOM 293 C CYS A 21 -4.685 -0.178 -1.920 1.00 0.00 C ATOM 294 O CYS A 21 -5.197 -1.127 -2.480 1.00 0.00 O ATOM 295 CB CYS A 21 -2.580 -1.366 -1.220 1.00 0.00 C ATOM 296 SG CYS A 21 -2.009 -0.966 -2.889 1.00 0.00 S ATOM 0 H CYS A 21 -4.675 -1.950 0.240 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.246 0.600 -0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.745 -1.325 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.969 -2.384 -1.193 1.00 0.00 H new ATOM 301 N ILE A 22 -4.965 1.044 -2.269 1.00 0.00 N ATOM 302 CA ILE A 22 -5.931 1.296 -3.372 1.00 0.00 C ATOM 303 C ILE A 22 -5.175 1.883 -4.560 1.00 0.00 C ATOM 304 O ILE A 22 -4.263 2.658 -4.387 1.00 0.00 O ATOM 305 CB ILE A 22 -6.965 2.294 -2.834 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.308 3.284 -1.857 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.091 1.534 -2.125 1.00 0.00 C ATOM 308 CD1 ILE A 22 -6.175 2.649 -0.469 1.00 0.00 C ATOM 0 H ILE A 22 -4.567 1.879 -1.839 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.427 0.384 -3.702 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.376 2.858 -3.672 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.325 3.574 -2.228 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.905 4.193 -1.793 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.825 2.244 -1.743 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.573 0.857 -2.830 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.677 0.960 -1.296 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.709 3.360 0.213 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.163 2.382 -0.095 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.558 1.753 -0.536 1.00 0.00 H new ATOM 320 N VAL A 23 -5.529 1.504 -5.759 1.00 0.00 N ATOM 321 CA VAL A 23 -4.805 2.029 -6.954 1.00 0.00 C ATOM 322 C VAL A 23 -3.322 1.643 -6.873 1.00 0.00 C ATOM 323 O VAL A 23 -2.904 0.635 -7.407 1.00 0.00 O ATOM 324 CB VAL A 23 -4.981 3.550 -6.908 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.125 4.198 -7.997 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.452 3.898 -7.148 1.00 0.00 C ATOM 0 H VAL A 23 -6.288 0.854 -5.963 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.192 1.618 -7.886 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.670 3.921 -5.932 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.251 5.280 -7.963 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.077 3.950 -7.832 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.436 3.827 -8.973 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.580 4.980 -7.116 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.759 3.525 -8.125 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.066 3.437 -6.374 1.00 0.00 H new ATOM 336 N LEU A 24 -2.524 2.433 -6.207 1.00 0.00 N ATOM 337 CA LEU A 24 -1.068 2.107 -6.087 1.00 0.00 C ATOM 338 C LEU A 24 -0.474 2.807 -4.875 1.00 0.00 C ATOM 339 O LEU A 24 0.712 3.060 -4.806 1.00 0.00 O ATOM 340 CB LEU A 24 -0.438 2.640 -7.368 1.00 0.00 C ATOM 341 CG LEU A 24 -0.262 1.496 -8.359 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.660 1.976 -9.754 1.00 0.00 C ATOM 343 CD2 LEU A 24 1.202 1.054 -8.363 1.00 0.00 C ATOM 0 H LEU A 24 -2.815 3.292 -5.739 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.893 1.039 -5.958 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.068 3.417 -7.801 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.527 3.098 -7.149 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.892 0.655 -8.071 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.536 1.162 -10.468 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.702 2.296 -9.745 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.026 2.813 -10.045 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.333 0.235 -9.071 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.834 1.892 -8.656 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.484 0.719 -7.365 1.00 0.00 H new ATOM 355 N VAL A 25 -1.291 3.128 -3.920 1.00 0.00 N ATOM 356 CA VAL A 25 -0.779 3.818 -2.714 1.00 0.00 C ATOM 357 C VAL A 25 -1.476 3.302 -1.450 1.00 0.00 C ATOM 358 O VAL A 25 -2.682 3.154 -1.408 1.00 0.00 O ATOM 359 CB VAL A 25 -1.099 5.304 -2.923 1.00 0.00 C ATOM 360 CG1 VAL A 25 0.071 5.988 -3.629 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.370 5.471 -3.767 1.00 0.00 C ATOM 0 H VAL A 25 -2.294 2.942 -3.923 1.00 0.00 H new ATOM 0 HA VAL A 25 0.288 3.643 -2.581 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.262 5.763 -1.948 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.159 7.043 -3.776 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.969 5.894 -3.019 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.239 5.515 -4.597 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.579 6.532 -3.903 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.225 5.002 -4.740 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.210 4.998 -3.258 1.00 0.00 H new ATOM 371 N CYS A 26 -0.721 3.041 -0.417 1.00 0.00 N ATOM 372 CA CYS A 26 -1.329 2.555 0.855 1.00 0.00 C ATOM 373 C CYS A 26 -2.154 3.678 1.490 1.00 0.00 C ATOM 374 O CYS A 26 -1.950 4.842 1.209 1.00 0.00 O ATOM 375 CB CYS A 26 -0.144 2.191 1.755 1.00 0.00 C ATOM 376 SG CYS A 26 0.188 0.414 1.642 1.00 0.00 S ATOM 0 H CYS A 26 0.294 3.144 -0.399 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.994 1.705 0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.739 2.755 1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.362 2.465 2.787 1.00 0.00 H new ATOM 381 N THR A 27 -3.079 3.345 2.345 1.00 0.00 N ATOM 382 CA THR A 27 -3.906 4.406 2.994 1.00 0.00 C ATOM 383 C THR A 27 -4.131 4.073 4.471 1.00 0.00 C ATOM 384 O THR A 27 -4.524 4.964 5.206 1.00 0.00 O ATOM 385 CB THR A 27 -5.234 4.405 2.235 1.00 0.00 C ATOM 386 OG1 THR A 27 -6.063 5.444 2.738 1.00 0.00 O ATOM 387 CG2 THR A 27 -5.932 3.059 2.421 1.00 0.00 C ATOM 388 OXT THR A 27 -3.904 2.934 4.841 1.00 0.00 O ATOM 0 H THR A 27 -3.300 2.389 2.623 1.00 0.00 H new ATOM 0 HA THR A 27 -3.421 5.382 2.958 1.00 0.00 H new ATOM 0 HB THR A 27 -5.046 4.568 1.174 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.914 5.447 2.253 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.878 3.062 1.879 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.295 2.263 2.036 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.122 2.891 3.481 1.00 0.00 H new