USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 174 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 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HE2:sc= -0.724 X(o=-0.72,f=-0.78) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0223) USER MOD Single : A 14 ASN : amide:sc= -0.19 K(o=-0.19,f=-5.1!) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.866 F(o=-3.1!,f=-0.87) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -7.93! C(o=-7.9!,f=-9!) USER MOD Single : A 27 ASN : amide:sc= -0.283 X(o=-0.28,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.192 7.822 0.412 1.00 0.00 N ATOM 2 CA VAL A 1 11.638 7.111 -0.785 1.00 0.00 C ATOM 3 C VAL A 1 11.745 5.565 -0.535 1.00 0.00 C ATOM 4 O VAL A 1 11.404 4.744 -1.405 1.00 0.00 O ATOM 5 CB VAL A 1 12.869 7.755 -1.408 1.00 0.00 C ATOM 6 CG1 VAL A 1 14.093 7.877 -0.424 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.177 7.024 -2.817 1.00 0.00 C ATOM 0 H1 VAL A 1 11.133 8.840 0.209 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.255 7.471 0.696 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.870 7.662 1.184 1.00 0.00 H new ATOM 0 HA VAL A 1 10.869 7.213 -1.551 1.00 0.00 H new ATOM 0 HB VAL A 1 12.660 8.803 -1.622 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.930 8.345 -0.941 1.00 0.00 H new ATOM 0 HG12 VAL A 1 13.810 8.486 0.435 1.00 0.00 H new ATOM 0 HG13 VAL A 1 14.386 6.884 -0.083 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.057 7.475 -3.276 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.361 5.964 -2.644 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.321 7.140 -3.482 1.00 0.00 H new ATOM 18 N GLY A 2 12.287 5.156 0.648 1.00 0.00 N ATOM 19 CA GLY A 2 12.381 3.754 0.972 1.00 0.00 C ATOM 20 C GLY A 2 11.012 3.287 1.436 1.00 0.00 C ATOM 21 O GLY A 2 10.897 2.787 2.542 1.00 0.00 O ATOM 0 H GLY A 2 12.651 5.786 1.363 1.00 0.00 H new ATOM 0 HA2 GLY A 2 12.704 3.183 0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.124 3.592 1.753 1.00 0.00 H new ATOM 25 N CYS A 3 9.998 3.366 0.554 1.00 0.00 N ATOM 26 CA CYS A 3 8.698 2.759 0.891 1.00 0.00 C ATOM 27 C CYS A 3 8.764 1.309 0.363 1.00 0.00 C ATOM 28 O CYS A 3 9.741 0.899 -0.244 1.00 0.00 O ATOM 29 CB CYS A 3 7.678 3.695 0.138 1.00 0.00 C ATOM 30 SG CYS A 3 5.981 3.658 0.858 1.00 0.00 S ATOM 0 H CYS A 3 10.047 3.822 -0.357 1.00 0.00 H new ATOM 0 HA CYS A 3 8.420 2.692 1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.052 4.719 0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.627 3.396 -0.909 1.00 0.00 H new ATOM 35 N GLU A 4 7.648 0.533 0.529 1.00 0.00 N ATOM 36 CA GLU A 4 7.625 -0.796 -0.083 1.00 0.00 C ATOM 37 C GLU A 4 6.845 -1.686 0.922 1.00 0.00 C ATOM 38 O GLU A 4 5.970 -2.416 0.472 1.00 0.00 O ATOM 39 CB GLU A 4 8.960 -1.536 -0.522 1.00 0.00 C ATOM 40 CG GLU A 4 9.527 -0.974 -1.915 1.00 0.00 C ATOM 41 CD GLU A 4 11.016 -1.204 -1.838 1.00 0.00 C ATOM 42 OE1 GLU A 4 11.767 -0.516 -1.022 1.00 0.00 O ATOM 43 OE2 GLU A 4 11.409 -2.060 -2.589 1.00 0.00 O ATOM 0 H GLU A 4 6.812 0.799 1.050 1.00 0.00 H new ATOM 0 HA GLU A 4 7.184 -0.633 -1.066 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.716 -1.412 0.254 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.769 -2.605 -0.613 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.088 -1.499 -2.763 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.295 0.084 -2.040 1.00 0.00 H new ATOM 50 N GLU A 5 7.236 -1.681 2.158 1.00 0.00 N ATOM 51 CA GLU A 5 6.467 -2.433 3.149 1.00 0.00 C ATOM 52 C GLU A 5 5.144 -1.767 3.231 1.00 0.00 C ATOM 53 O GLU A 5 4.155 -2.486 3.246 1.00 0.00 O ATOM 54 CB GLU A 5 7.105 -2.732 4.531 1.00 0.00 C ATOM 55 CG GLU A 5 8.324 -3.675 4.540 1.00 0.00 C ATOM 56 CD GLU A 5 9.043 -3.647 5.896 1.00 0.00 C ATOM 57 OE1 GLU A 5 9.770 -2.700 6.157 1.00 0.00 O ATOM 58 OE2 GLU A 5 8.999 -4.642 6.665 1.00 0.00 O ATOM 0 H GLU A 5 8.054 -1.187 2.515 1.00 0.00 H new ATOM 0 HA GLU A 5 6.407 -3.461 2.791 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.404 -1.785 4.980 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.337 -3.162 5.175 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.001 -4.692 4.319 1.00 0.00 H new ATOM 0 HG3 GLU A 5 9.018 -3.383 3.752 1.00 0.00 H new ATOM 65 N CYS A 6 5.103 -0.451 3.424 1.00 0.00 N ATOM 66 CA CYS A 6 3.778 0.166 3.775 1.00 0.00 C ATOM 67 C CYS A 6 2.589 -0.280 2.961 1.00 0.00 C ATOM 68 O CYS A 6 1.720 -0.658 3.726 1.00 0.00 O ATOM 69 CB CYS A 6 3.964 1.703 3.668 1.00 0.00 C ATOM 70 SG CYS A 6 2.540 2.747 3.869 1.00 0.00 S ATOM 0 H CYS A 6 5.894 0.189 3.356 1.00 0.00 H new ATOM 0 HA CYS A 6 3.524 -0.173 4.779 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.701 2.000 4.414 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.396 1.917 2.691 1.00 0.00 H new ATOM 75 N PRO A 7 2.423 -0.213 1.653 1.00 0.00 N ATOM 76 CA PRO A 7 1.209 -0.685 0.978 1.00 0.00 C ATOM 77 C PRO A 7 0.873 -2.093 1.302 1.00 0.00 C ATOM 78 O PRO A 7 -0.316 -2.404 1.270 1.00 0.00 O ATOM 79 CB PRO A 7 1.504 -0.468 -0.553 1.00 0.00 C ATOM 80 CG PRO A 7 3.085 -0.385 -0.617 1.00 0.00 C ATOM 81 CD PRO A 7 3.432 0.300 0.768 1.00 0.00 C ATOM 0 HA PRO A 7 0.326 -0.137 1.307 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.121 -1.291 -1.156 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.039 0.444 -0.926 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.542 -1.370 -0.712 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.429 0.209 -1.464 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.435 0.038 1.106 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.392 1.387 0.700 1.00 0.00 H new ATOM 89 N MET A 8 1.894 -2.834 1.817 1.00 0.00 N ATOM 90 CA MET A 8 1.606 -4.237 2.233 1.00 0.00 C ATOM 91 C MET A 8 0.422 -4.262 3.205 1.00 0.00 C ATOM 92 O MET A 8 -0.483 -5.020 2.920 1.00 0.00 O ATOM 93 CB MET A 8 2.705 -4.947 3.006 1.00 0.00 C ATOM 94 CG MET A 8 2.311 -6.317 3.541 1.00 0.00 C ATOM 95 SD MET A 8 1.932 -7.468 2.133 1.00 0.00 S ATOM 96 CE MET A 8 1.813 -8.992 3.165 1.00 0.00 C ATOM 0 H MET A 8 2.854 -2.516 1.948 1.00 0.00 H new ATOM 0 HA MET A 8 1.448 -4.741 1.280 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.574 -5.059 2.358 1.00 0.00 H new ATOM 0 HB3 MET A 8 3.010 -4.317 3.842 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.120 -6.725 4.147 1.00 0.00 H new ATOM 0 HG3 MET A 8 1.440 -6.226 4.191 1.00 0.00 H new ATOM 0 HE1 MET A 8 1.586 -9.846 2.527 1.00 0.00 H new ATOM 0 HE2 MET A 8 2.762 -9.162 3.674 1.00 0.00 H new ATOM 0 HE3 MET A 8 1.021 -8.870 3.904 1.00 0.00 H new ATOM 106 N HIS A 9 0.549 -3.548 4.347 1.00 0.00 N ATOM 107 CA HIS A 9 -0.428 -3.709 5.434 1.00 0.00 C ATOM 108 C HIS A 9 -1.817 -3.653 4.913 1.00 0.00 C ATOM 109 O HIS A 9 -2.599 -4.409 5.421 1.00 0.00 O ATOM 110 CB HIS A 9 -0.162 -2.717 6.626 1.00 0.00 C ATOM 111 CG HIS A 9 -1.142 -1.562 6.479 1.00 0.00 C ATOM 112 ND1 HIS A 9 -0.983 -0.552 5.656 1.00 0.00 N ATOM 113 CD2 HIS A 9 -2.238 -1.426 7.245 1.00 0.00 C ATOM 114 CE1 HIS A 9 -1.956 0.287 5.883 1.00 0.00 C ATOM 115 NE2 HIS A 9 -2.714 -0.148 6.788 1.00 0.00 N ATOM 0 H HIS A 9 1.295 -2.877 4.532 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.297 -4.704 5.860 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -0.301 -3.220 7.583 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.866 -2.355 6.603 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -0.238 -0.443 4.968 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.646 -2.089 7.993 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.092 1.225 5.366 1.00 0.00 H new ATOM 123 N CYS A 10 -2.071 -2.758 3.929 1.00 0.00 N ATOM 124 CA CYS A 10 -3.421 -2.539 3.498 1.00 0.00 C ATOM 125 C CYS A 10 -4.062 -3.896 3.412 1.00 0.00 C ATOM 126 O CYS A 10 -5.203 -3.969 3.911 1.00 0.00 O ATOM 127 CB CYS A 10 -3.602 -1.662 2.293 1.00 0.00 C ATOM 128 SG CYS A 10 -2.887 -0.013 2.537 1.00 0.00 S ATOM 0 H CYS A 10 -1.364 -2.203 3.447 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.938 -1.921 4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.136 -2.134 1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.665 -1.567 2.071 1.00 0.00 H new ATOM 133 N LYS A 11 -3.365 -4.894 2.745 1.00 0.00 N ATOM 134 CA LYS A 11 -4.039 -6.163 2.378 1.00 0.00 C ATOM 135 C LYS A 11 -4.725 -6.987 3.428 1.00 0.00 C ATOM 136 O LYS A 11 -4.240 -8.091 3.802 1.00 0.00 O ATOM 137 CB LYS A 11 -3.055 -7.050 1.514 1.00 0.00 C ATOM 138 CG LYS A 11 -2.633 -6.263 0.235 1.00 0.00 C ATOM 139 CD LYS A 11 -1.560 -6.961 -0.649 1.00 0.00 C ATOM 140 CE LYS A 11 -1.176 -6.417 -2.031 1.00 0.00 C ATOM 141 NZ LYS A 11 -0.011 -7.086 -2.514 1.00 0.00 N ATOM 0 H LYS A 11 -2.384 -4.832 2.471 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.904 -5.808 1.818 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.174 -7.311 2.100 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.541 -7.985 1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.521 -6.085 -0.372 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.253 -5.287 0.537 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.644 -7.002 -0.060 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.891 -7.989 -0.795 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.002 -6.558 -2.728 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.990 -5.345 -1.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.242 -6.711 -3.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.778 -6.930 -1.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.202 -8.105 -2.589 1.00 0.00 H new ATOM 155 N GLY A 12 -5.880 -6.495 3.992 1.00 0.00 N ATOM 156 CA GLY A 12 -6.591 -7.199 5.041 1.00 0.00 C ATOM 157 C GLY A 12 -8.049 -7.010 4.815 1.00 0.00 C ATOM 158 O GLY A 12 -8.807 -6.906 5.768 1.00 0.00 O ATOM 0 H GLY A 12 -6.312 -5.613 3.716 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.338 -8.259 5.028 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.304 -6.815 6.020 1.00 0.00 H new ATOM 162 N LYS A 13 -8.472 -7.055 3.539 1.00 0.00 N ATOM 163 CA LYS A 13 -9.920 -6.992 3.269 1.00 0.00 C ATOM 164 C LYS A 13 -9.945 -6.324 1.904 1.00 0.00 C ATOM 165 O LYS A 13 -10.550 -6.926 1.034 1.00 0.00 O ATOM 166 CB LYS A 13 -10.777 -6.226 4.297 1.00 0.00 C ATOM 167 CG LYS A 13 -10.308 -4.706 4.446 1.00 0.00 C ATOM 168 CD LYS A 13 -11.014 -3.666 3.487 1.00 0.00 C ATOM 169 CE LYS A 13 -10.998 -2.191 4.077 1.00 0.00 C ATOM 170 NZ LYS A 13 -11.555 -1.241 3.106 1.00 0.00 N ATOM 0 H LYS A 13 -7.870 -7.131 2.719 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.374 -7.982 3.323 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.823 -6.255 3.992 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.713 -6.723 5.265 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.478 -4.393 5.476 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.233 -4.659 4.272 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.515 -3.672 2.518 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.045 -3.975 3.316 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.576 -2.156 5.001 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.977 -1.905 4.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.599 -0.294 3.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.949 -1.212 2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.512 -1.543 2.834 1.00 0.00 H new ATOM 184 N ASN A 14 -9.229 -5.182 1.677 1.00 0.00 N ATOM 185 CA ASN A 14 -9.170 -4.548 0.321 1.00 0.00 C ATOM 186 C ASN A 14 -7.999 -3.586 0.341 1.00 0.00 C ATOM 187 O ASN A 14 -7.658 -2.964 1.411 1.00 0.00 O ATOM 188 CB ASN A 14 -10.463 -3.615 0.220 1.00 0.00 C ATOM 189 CG ASN A 14 -10.326 -2.698 -1.013 1.00 0.00 C ATOM 190 OD1 ASN A 14 -9.742 -1.644 -0.999 1.00 0.00 O ATOM 191 ND2 ASN A 14 -10.926 -3.175 -2.129 1.00 0.00 N ATOM 0 H ASN A 14 -8.697 -4.691 2.395 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.099 -5.289 -0.475 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.362 -4.226 0.137 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.567 -3.016 1.125 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.893 -2.638 -2.995 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -11.411 -4.072 -2.103 1.00 0.00 H new ATOM 198 N ALA A 15 -7.322 -3.436 -0.877 1.00 0.00 N ATOM 199 CA ALA A 15 -6.151 -2.734 -0.952 1.00 0.00 C ATOM 200 C ALA A 15 -5.463 -2.957 -2.205 1.00 0.00 C ATOM 201 O ALA A 15 -5.976 -3.721 -3.031 1.00 0.00 O ATOM 202 CB ALA A 15 -5.217 -3.338 0.045 1.00 0.00 C ATOM 0 H ALA A 15 -7.642 -3.826 -1.763 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.391 -1.680 -0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.265 -2.807 0.020 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.650 -3.261 1.042 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.053 -4.388 -0.199 1.00 0.00 H new ATOM 208 N ASN A 16 -4.165 -2.432 -2.291 1.00 0.00 N ATOM 209 CA ASN A 16 -3.069 -3.076 -2.968 1.00 0.00 C ATOM 210 C ASN A 16 -2.110 -1.991 -3.399 1.00 0.00 C ATOM 211 O ASN A 16 -1.226 -1.707 -2.593 1.00 0.00 O ATOM 212 CB ASN A 16 -3.448 -4.157 -4.061 1.00 0.00 C ATOM 213 CG ASN A 16 -2.210 -4.818 -4.709 1.00 0.00 C ATOM 214 OD1 ASN A 16 -0.867 -4.443 -4.400 1.00 0.00 O flip ATOM 215 ND2 ASN A 16 -2.371 -5.735 -5.518 1.00 0.00 N flip ATOM 0 H ASN A 16 -3.906 -1.540 -1.870 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.564 -3.743 -2.269 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.067 -4.928 -3.602 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.050 -3.685 -4.838 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.313 -6.035 -5.768 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.562 -6.193 -5.937 1.00 0.00 H new ATOM 222 N PRO A 17 -2.080 -1.445 -4.689 1.00 0.00 N ATOM 223 CA PRO A 17 -0.874 -1.137 -5.349 1.00 0.00 C ATOM 224 C PRO A 17 0.209 -0.295 -4.722 1.00 0.00 C ATOM 225 O PRO A 17 0.671 -0.592 -3.617 1.00 0.00 O ATOM 226 CB PRO A 17 -1.361 -0.558 -6.692 1.00 0.00 C ATOM 227 CG PRO A 17 -2.498 -1.483 -6.985 1.00 0.00 C ATOM 228 CD PRO A 17 -3.207 -1.404 -5.620 1.00 0.00 C ATOM 0 HA PRO A 17 -0.290 -2.057 -5.366 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.682 0.480 -6.605 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.590 -0.590 -7.462 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.124 -1.138 -7.808 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.170 -2.492 -7.235 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.790 -0.489 -5.515 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.893 -2.238 -5.468 1.00 0.00 H new ATOM 236 N THR A 18 0.803 0.738 -5.523 1.00 0.00 N ATOM 237 CA THR A 18 2.078 1.280 -5.233 1.00 0.00 C ATOM 238 C THR A 18 2.029 2.060 -3.973 1.00 0.00 C ATOM 239 O THR A 18 0.964 2.239 -3.379 1.00 0.00 O ATOM 240 CB THR A 18 2.554 2.196 -6.412 1.00 0.00 C ATOM 241 OG1 THR A 18 2.621 1.472 -7.643 1.00 0.00 O ATOM 242 CG2 THR A 18 3.963 2.746 -6.100 1.00 0.00 C ATOM 0 H THR A 18 0.354 1.146 -6.343 1.00 0.00 H new ATOM 0 HA THR A 18 2.787 0.461 -5.112 1.00 0.00 H new ATOM 0 HB THR A 18 1.832 3.006 -6.515 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.919 2.071 -8.359 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.295 3.383 -6.920 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.931 3.327 -5.179 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.659 1.916 -5.981 1.00 0.00 H new ATOM 250 N CYS A 19 3.188 2.603 -3.508 1.00 0.00 N ATOM 251 CA CYS A 19 3.200 3.339 -2.333 1.00 0.00 C ATOM 252 C CYS A 19 2.684 4.666 -2.638 1.00 0.00 C ATOM 253 O CYS A 19 1.925 5.246 -1.852 1.00 0.00 O ATOM 254 CB CYS A 19 4.657 3.467 -1.936 1.00 0.00 C ATOM 255 SG CYS A 19 4.730 4.523 -0.514 1.00 0.00 S ATOM 0 H CYS A 19 4.094 2.513 -3.968 1.00 0.00 H new ATOM 0 HA CYS A 19 2.606 2.878 -1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.080 2.488 -1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.242 3.885 -2.755 1.00 0.00 H new ATOM 260 N ASP A 20 3.009 5.212 -3.816 1.00 0.00 N ATOM 261 CA ASP A 20 2.479 6.447 -4.158 1.00 0.00 C ATOM 262 C ASP A 20 3.439 7.527 -3.673 1.00 0.00 C ATOM 263 O ASP A 20 3.112 8.453 -2.895 1.00 0.00 O ATOM 264 CB ASP A 20 1.067 6.764 -3.653 1.00 0.00 C ATOM 265 CG ASP A 20 1.047 6.492 -2.200 1.00 0.00 C ATOM 266 OD1 ASP A 20 0.710 5.251 -1.934 1.00 0.00 O ATOM 267 OD2 ASP A 20 1.177 7.451 -1.417 1.00 0.00 O ATOM 0 H ASP A 20 3.630 4.792 -4.508 1.00 0.00 H new ATOM 0 HA ASP A 20 2.369 6.417 -5.242 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.813 7.805 -3.852 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.328 6.151 -4.169 1.00 0.00 H new ATOM 272 N ASP A 21 4.766 7.405 -4.060 1.00 0.00 N ATOM 273 CA ASP A 21 5.776 8.324 -3.622 1.00 0.00 C ATOM 274 C ASP A 21 5.897 8.219 -2.091 1.00 0.00 C ATOM 275 O ASP A 21 5.282 7.345 -1.530 1.00 0.00 O ATOM 276 CB ASP A 21 5.503 9.740 -4.275 1.00 0.00 C ATOM 277 CG ASP A 21 6.701 10.664 -4.282 1.00 0.00 C ATOM 278 OD1 ASP A 21 6.908 11.244 -3.217 1.00 0.00 O ATOM 279 OD2 ASP A 21 7.396 10.707 -5.248 1.00 0.00 O ATOM 0 H ASP A 21 5.111 6.666 -4.673 1.00 0.00 H new ATOM 0 HA ASP A 21 6.782 8.090 -3.971 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.165 9.595 -5.301 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.688 10.224 -3.737 1.00 0.00 H new ATOM 284 N GLY A 22 6.740 9.002 -1.380 1.00 0.00 N ATOM 285 CA GLY A 22 6.937 8.861 0.083 1.00 0.00 C ATOM 286 C GLY A 22 5.582 8.672 0.788 1.00 0.00 C ATOM 287 O GLY A 22 5.454 7.672 1.479 1.00 0.00 O ATOM 0 H GLY A 22 7.300 9.745 -1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.584 8.008 0.289 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.439 9.745 0.476 1.00 0.00 H new ATOM 291 N VAL A 23 4.594 9.679 0.626 1.00 0.00 N ATOM 292 CA VAL A 23 3.248 9.509 1.265 1.00 0.00 C ATOM 293 C VAL A 23 2.838 8.083 1.031 1.00 0.00 C ATOM 294 O VAL A 23 3.219 7.523 0.023 1.00 0.00 O ATOM 295 CB VAL A 23 2.048 10.416 0.923 1.00 0.00 C ATOM 296 CG1 VAL A 23 1.688 10.427 -0.640 1.00 0.00 C ATOM 297 CG2 VAL A 23 0.792 9.948 1.738 1.00 0.00 C ATOM 0 H VAL A 23 4.719 10.541 0.095 1.00 0.00 H new ATOM 0 HA VAL A 23 3.443 9.825 2.290 1.00 0.00 H new ATOM 0 HB VAL A 23 2.334 11.433 1.193 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.835 11.084 -0.812 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.545 10.788 -1.208 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.438 9.416 -0.963 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.057 10.588 1.497 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.554 8.916 1.479 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.005 10.014 2.805 1.00 0.00 H new ATOM 307 N CYS A 24 2.097 7.432 1.961 1.00 0.00 N ATOM 308 CA CYS A 24 1.855 6.019 1.781 1.00 0.00 C ATOM 309 C CYS A 24 0.719 5.497 2.579 1.00 0.00 C ATOM 310 O CYS A 24 0.731 6.106 3.634 1.00 0.00 O ATOM 311 CB CYS A 24 3.023 5.076 2.002 1.00 0.00 C ATOM 312 SG CYS A 24 3.368 4.647 3.759 1.00 0.00 S ATOM 0 H CYS A 24 1.685 7.853 2.794 1.00 0.00 H new ATOM 0 HA CYS A 24 1.629 6.013 0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.834 4.155 1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.918 5.526 1.573 1.00 0.00 H new ATOM 317 N ASN A 25 -0.161 4.588 2.046 1.00 0.00 N ATOM 318 CA ASN A 25 -1.347 4.035 2.861 1.00 0.00 C ATOM 319 C ASN A 25 -2.206 3.248 1.911 1.00 0.00 C ATOM 320 O ASN A 25 -1.658 2.631 0.980 1.00 0.00 O ATOM 321 CB ASN A 25 -2.084 5.300 3.413 1.00 0.00 C ATOM 322 CG ASN A 25 -1.399 6.071 4.547 1.00 0.00 C ATOM 323 OD1 ASN A 25 -0.479 5.674 5.210 1.00 0.00 O ATOM 324 ND2 ASN A 25 -1.873 7.305 4.861 1.00 0.00 N ATOM 0 H ASN A 25 -0.096 4.222 1.096 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.068 3.378 3.685 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.241 5.989 2.583 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.070 4.991 3.762 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.449 7.836 5.622 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.653 7.700 4.336 1.00 0.00 H new ATOM 331 N CYS A 26 -3.533 3.284 2.229 1.00 0.00 N ATOM 332 CA CYS A 26 -4.444 2.462 1.462 1.00 0.00 C ATOM 333 C CYS A 26 -5.407 3.419 0.690 1.00 0.00 C ATOM 334 O CYS A 26 -5.360 4.634 0.895 1.00 0.00 O ATOM 335 CB CYS A 26 -5.407 1.713 2.372 1.00 0.00 C ATOM 336 SG CYS A 26 -4.310 0.959 3.659 1.00 0.00 S ATOM 0 H CYS A 26 -3.953 3.846 2.970 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.842 1.793 0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.141 2.385 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.963 0.951 1.825 1.00 0.00 H new ATOM 341 N ASN A 27 -6.216 2.930 -0.258 1.00 0.00 N ATOM 342 CA ASN A 27 -7.167 3.828 -0.980 1.00 0.00 C ATOM 343 C ASN A 27 -7.716 3.046 -2.207 1.00 0.00 C ATOM 344 O ASN A 27 -8.919 2.972 -2.384 1.00 0.00 O ATOM 345 CB ASN A 27 -6.473 5.120 -1.542 1.00 0.00 C ATOM 346 CG ASN A 27 -5.406 5.107 -2.651 1.00 0.00 C ATOM 347 OD1 ASN A 27 -5.585 5.686 -3.683 1.00 0.00 O ATOM 348 ND2 ASN A 27 -4.232 4.530 -2.361 1.00 0.00 N ATOM 0 H ASN A 27 -6.244 1.952 -0.547 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.940 4.128 -0.273 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.275 5.767 -1.898 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.018 5.618 -0.686 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.462 4.578 -3.028 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.109 4.043 -1.473 1.00 0.00 H new ATOM 355 N VAL A 28 -6.856 2.399 -2.993 1.00 0.00 N ATOM 356 CA VAL A 28 -7.292 1.668 -4.218 1.00 0.00 C ATOM 357 C VAL A 28 -7.992 2.687 -5.079 1.00 0.00 C ATOM 358 O VAL A 28 -7.531 3.850 -5.007 1.00 0.00 O ATOM 359 CB VAL A 28 -8.077 0.335 -4.092 1.00 0.00 C ATOM 360 CG1 VAL A 28 -7.187 -0.746 -3.392 1.00 0.00 C ATOM 361 CG2 VAL A 28 -9.358 0.482 -3.266 1.00 0.00 C ATOM 362 OXT VAL A 28 -8.919 2.273 -5.875 1.00 0.00 O ATOM 0 H VAL A 28 -5.852 2.357 -2.818 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.385 1.257 -4.661 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.343 0.039 -5.107 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -7.746 -1.678 -3.308 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.287 -0.915 -3.983 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -6.908 -0.399 -2.397 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.867 -0.480 -3.210 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.106 0.818 -2.260 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -10.014 1.213 -3.739 1.00 0.00 H new