USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 168 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 CYS N :NH3+ -142:sc= 0.734 (180deg=0.112) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 26:sc= 0.865 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= -1.2 F(o=-1.9,f=-1.2) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 33:sc= 0.322 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.167 -9.572 4.692 1.00 0.00 N ATOM 2 CA CYS A 1 -4.338 -8.407 4.418 1.00 0.00 C ATOM 3 C CYS A 1 -4.808 -7.732 3.143 1.00 0.00 C ATOM 4 O CYS A 1 -5.837 -8.144 2.630 1.00 0.00 O ATOM 5 CB CYS A 1 -2.865 -8.896 4.467 1.00 0.00 C ATOM 6 SG CYS A 1 -2.568 -10.316 3.361 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.330 -9.649 5.716 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.079 -9.472 4.203 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.685 -10.429 4.353 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.421 -7.609 5.156 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.203 -8.076 4.187 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.611 -9.176 5.490 1.00 0.00 H new ATOM 11 N LYS A 2 -4.107 -6.700 2.608 1.00 0.00 N ATOM 12 CA LYS A 2 -4.665 -5.900 1.507 1.00 0.00 C ATOM 13 C LYS A 2 -4.308 -6.448 0.150 1.00 0.00 C ATOM 14 O LYS A 2 -3.492 -7.346 0.082 1.00 0.00 O ATOM 15 CB LYS A 2 -4.056 -4.468 1.479 1.00 0.00 C ATOM 16 CG LYS A 2 -4.556 -3.576 2.640 1.00 0.00 C ATOM 17 CD LYS A 2 -6.086 -3.295 2.569 1.00 0.00 C ATOM 18 CE LYS A 2 -6.639 -3.062 1.130 1.00 0.00 C ATOM 19 NZ LYS A 2 -7.993 -2.461 1.140 1.00 0.00 N ATOM 0 H LYS A 2 -3.178 -6.413 2.917 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.740 -5.913 1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.969 -4.540 1.526 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.303 -3.992 0.530 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.324 -4.059 3.589 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.016 -2.629 2.623 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.617 -4.135 3.016 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.309 -2.418 3.176 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.958 -2.410 0.582 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.669 -4.012 0.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.319 -2.325 0.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.650 -3.094 1.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.961 -1.542 1.626 1.00 0.00 H new ATOM 33 N ALA A 3 -4.895 -5.909 -0.945 1.00 0.00 N ATOM 34 CA ALA A 3 -4.695 -6.471 -2.266 1.00 0.00 C ATOM 35 C ALA A 3 -3.862 -5.442 -2.999 1.00 0.00 C ATOM 36 O ALA A 3 -4.302 -4.319 -3.187 1.00 0.00 O ATOM 37 CB ALA A 3 -6.076 -6.704 -2.933 1.00 0.00 C ATOM 0 H ALA A 3 -5.504 -5.091 -0.922 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.192 -7.438 -2.263 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.933 -7.127 -3.927 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.661 -7.394 -2.326 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.605 -5.755 -3.015 1.00 0.00 H new ATOM 43 N ALA A 4 -2.635 -5.827 -3.404 1.00 0.00 N ATOM 44 CA ALA A 4 -1.685 -4.881 -3.981 1.00 0.00 C ATOM 45 C ALA A 4 -2.330 -4.020 -5.050 1.00 0.00 C ATOM 46 O ALA A 4 -3.061 -4.550 -5.872 1.00 0.00 O ATOM 47 CB ALA A 4 -0.517 -5.638 -4.668 1.00 0.00 C ATOM 0 H ALA A 4 -2.289 -6.784 -3.339 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.331 -4.260 -3.158 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.183 -4.919 -5.093 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.001 -6.255 -3.933 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.912 -6.273 -5.461 1.00 0.00 H new ATOM 53 N GLY A 5 -2.079 -2.687 -5.010 1.00 0.00 N ATOM 54 CA GLY A 5 -2.731 -1.742 -5.911 1.00 0.00 C ATOM 55 C GLY A 5 -3.759 -0.882 -5.205 1.00 0.00 C ATOM 56 O GLY A 5 -4.272 0.012 -5.862 1.00 0.00 O ATOM 0 H GLY A 5 -1.426 -2.255 -4.356 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.977 -1.101 -6.367 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.214 -2.290 -6.720 1.00 0.00 H new ATOM 60 N LYS A 6 -4.102 -1.121 -3.911 1.00 0.00 N ATOM 61 CA LYS A 6 -5.280 -0.479 -3.306 1.00 0.00 C ATOM 62 C LYS A 6 -4.863 0.665 -2.392 1.00 0.00 C ATOM 63 O LYS A 6 -3.685 0.733 -2.075 1.00 0.00 O ATOM 64 CB LYS A 6 -6.096 -1.528 -2.475 1.00 0.00 C ATOM 65 CG LYS A 6 -7.425 -2.016 -3.124 1.00 0.00 C ATOM 66 CD LYS A 6 -7.317 -3.033 -4.298 1.00 0.00 C ATOM 67 CE LYS A 6 -6.754 -2.463 -5.623 1.00 0.00 C ATOM 68 NZ LYS A 6 -7.045 -3.338 -6.782 1.00 0.00 N ATOM 0 H LYS A 6 -3.587 -1.741 -3.286 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.899 -0.083 -4.111 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.461 -2.395 -2.295 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.326 -1.094 -1.502 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.036 -2.467 -2.342 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.965 -1.141 -3.485 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.684 -3.862 -3.981 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.308 -3.445 -4.492 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.180 -1.475 -5.801 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.676 -2.333 -5.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.648 -2.914 -7.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.617 -4.273 -6.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.074 -3.442 -6.889 1.00 0.00 H new ATOM 82 N PRO A 7 -5.780 1.594 -1.968 1.00 0.00 N ATOM 83 CA PRO A 7 -5.399 2.729 -1.128 1.00 0.00 C ATOM 84 C PRO A 7 -4.450 2.490 0.032 1.00 0.00 C ATOM 85 O PRO A 7 -4.895 2.004 1.060 1.00 0.00 O ATOM 86 CB PRO A 7 -6.802 3.147 -0.610 1.00 0.00 C ATOM 87 CG PRO A 7 -7.711 2.890 -1.830 1.00 0.00 C ATOM 88 CD PRO A 7 -7.191 1.533 -2.360 1.00 0.00 C ATOM 0 HA PRO A 7 -4.813 3.451 -1.697 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.107 2.555 0.253 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.824 4.193 -0.303 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.763 2.839 -1.548 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.619 3.679 -2.577 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.708 0.688 -1.905 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.314 1.438 -3.439 1.00 0.00 H new ATOM 96 N CYS A 8 -3.145 2.834 -0.105 1.00 0.00 N ATOM 97 CA CYS A 8 -2.224 2.842 1.041 1.00 0.00 C ATOM 98 C CYS A 8 -1.349 4.070 1.101 1.00 0.00 C ATOM 99 O CYS A 8 -1.076 4.630 0.051 1.00 0.00 O ATOM 100 CB CYS A 8 -1.368 1.593 1.315 1.00 0.00 C ATOM 101 SG CYS A 8 -0.026 1.494 0.112 1.00 0.00 S ATOM 0 H CYS A 8 -2.718 3.105 -0.991 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.957 2.847 1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.961 1.635 2.325 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.987 0.697 1.258 1.00 0.00 H new ATOM 106 N SER A 9 -0.915 4.486 2.316 1.00 0.00 N ATOM 107 CA SER A 9 -0.043 5.649 2.448 1.00 0.00 C ATOM 108 C SER A 9 1.236 5.144 3.084 1.00 0.00 C ATOM 109 O SER A 9 1.158 4.527 4.135 1.00 0.00 O ATOM 110 CB SER A 9 -0.734 6.638 3.422 1.00 0.00 C ATOM 111 OG SER A 9 -1.051 5.956 4.648 1.00 0.00 O ATOM 0 H SER A 9 -1.157 4.033 3.197 1.00 0.00 H new ATOM 0 HA SER A 9 0.155 6.139 1.495 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.079 7.486 3.623 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.642 7.037 2.970 1.00 0.00 H new ATOM 0 HG SER A 9 -0.435 5.204 4.772 1.00 0.00 H new ATOM 117 N ARG A 10 2.422 5.377 2.463 1.00 0.00 N ATOM 118 CA ARG A 10 3.677 4.813 2.985 1.00 0.00 C ATOM 119 C ARG A 10 4.124 5.305 4.353 1.00 0.00 C ATOM 120 O ARG A 10 5.259 5.032 4.707 1.00 0.00 O ATOM 121 CB ARG A 10 4.846 4.941 1.956 1.00 0.00 C ATOM 122 CG ARG A 10 5.958 3.852 2.130 1.00 0.00 C ATOM 123 CD ARG A 10 7.381 4.380 1.786 1.00 0.00 C ATOM 124 NE ARG A 10 7.555 4.545 0.338 1.00 0.00 N ATOM 125 CZ ARG A 10 7.846 3.560 -0.488 1.00 0.00 C ATOM 126 NH1 ARG A 10 7.957 2.303 -0.113 1.00 0.00 N ATOM 127 NH2 ARG A 10 8.037 3.840 -1.758 1.00 0.00 N ATOM 0 H ARG A 10 2.527 5.940 1.619 1.00 0.00 H new ATOM 0 HA ARG A 10 3.425 3.763 3.136 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.439 4.875 0.947 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.298 5.928 2.053 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.949 3.491 3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.728 2.999 1.491 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.547 5.335 2.285 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.130 3.686 2.167 1.00 0.00 H new ATOM 0 HE ARG A 10 7.444 5.480 -0.053 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.815 2.048 0.864 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.185 1.584 -0.800 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.959 4.803 -2.085 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.263 3.094 -2.416 1.00 0.00 H new ATOM 141 N ILE A 11 3.292 5.991 5.171 1.00 0.00 N ATOM 142 CA ILE A 11 3.616 6.181 6.588 1.00 0.00 C ATOM 143 C ILE A 11 2.842 5.155 7.398 1.00 0.00 C ATOM 144 O ILE A 11 3.421 4.621 8.333 1.00 0.00 O ATOM 145 CB ILE A 11 3.463 7.651 7.098 1.00 0.00 C ATOM 146 CG1 ILE A 11 2.106 8.314 6.702 1.00 0.00 C ATOM 147 CG2 ILE A 11 4.675 8.511 6.629 1.00 0.00 C ATOM 148 CD1 ILE A 11 1.829 9.660 7.426 1.00 0.00 C ATOM 0 H ILE A 11 2.411 6.411 4.874 1.00 0.00 H new ATOM 0 HA ILE A 11 4.683 6.007 6.726 1.00 0.00 H new ATOM 0 HB ILE A 11 3.455 7.606 8.187 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.096 8.483 5.625 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.295 7.620 6.923 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.558 9.533 6.990 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.597 8.089 7.029 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.719 8.514 5.540 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.869 10.058 7.099 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.805 9.496 8.503 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.618 10.372 7.185 1.00 0.00 H new ATOM 160 N ALA A 12 1.557 4.851 7.087 1.00 0.00 N ATOM 161 CA ALA A 12 0.801 3.856 7.847 1.00 0.00 C ATOM 162 C ALA A 12 0.278 2.786 6.912 1.00 0.00 C ATOM 163 O ALA A 12 -0.850 2.944 6.473 1.00 0.00 O ATOM 164 CB ALA A 12 -0.352 4.636 8.533 1.00 0.00 C ATOM 0 H ALA A 12 1.038 5.282 6.322 1.00 0.00 H new ATOM 0 HA ALA A 12 1.413 3.346 8.591 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.959 3.947 9.120 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.065 5.401 9.188 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.974 5.109 7.773 1.00 0.00 H new ATOM 170 N TYR A 13 1.048 1.713 6.582 1.00 0.00 N ATOM 171 CA TYR A 13 0.529 0.647 5.716 1.00 0.00 C ATOM 172 C TYR A 13 0.699 -0.754 6.276 1.00 0.00 C ATOM 173 O TYR A 13 1.822 -1.085 6.623 1.00 0.00 O ATOM 174 CB TYR A 13 1.155 0.713 4.298 1.00 0.00 C ATOM 175 CG TYR A 13 2.513 -0.002 4.143 1.00 0.00 C ATOM 176 CD1 TYR A 13 3.690 0.547 4.667 1.00 0.00 C ATOM 177 CD2 TYR A 13 2.591 -1.214 3.447 1.00 0.00 C ATOM 178 CE1 TYR A 13 4.918 -0.099 4.477 1.00 0.00 C ATOM 179 CE2 TYR A 13 3.824 -1.822 3.191 1.00 0.00 C ATOM 180 CZ TYR A 13 4.998 -1.263 3.709 1.00 0.00 C ATOM 181 OH TYR A 13 6.246 -1.854 3.476 1.00 0.00 O ATOM 0 H TYR A 13 2.007 1.575 6.900 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.543 0.837 5.661 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.451 0.279 3.588 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.281 1.760 4.023 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.650 1.473 5.221 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.684 -1.687 3.102 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.811 0.307 4.928 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.870 -2.721 2.595 1.00 0.00 H new ATOM 0 HH TYR A 13 6.130 -2.657 2.926 1.00 0.00 H new ATOM 191 N ASN A 14 -0.371 -1.590 6.351 1.00 0.00 N ATOM 192 CA ASN A 14 -0.213 -3.025 6.603 1.00 0.00 C ATOM 193 C ASN A 14 -0.719 -3.754 5.373 1.00 0.00 C ATOM 194 O ASN A 14 -1.901 -4.056 5.359 1.00 0.00 O ATOM 195 CB ASN A 14 -0.945 -3.408 7.920 1.00 0.00 C ATOM 196 CG ASN A 14 -2.448 -3.239 7.861 1.00 0.00 C ATOM 197 OD1 ASN A 14 -3.226 -4.299 7.535 1.00 0.00 O flip ATOM 198 ND2 ASN A 14 -2.926 -2.141 8.101 1.00 0.00 N flip ATOM 0 H ASN A 14 -1.338 -1.287 6.240 1.00 0.00 H new ATOM 0 HA ASN A 14 0.827 -3.312 6.758 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.716 -4.446 8.162 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.553 -2.797 8.733 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.315 -1.361 8.344 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.936 -2.004 8.059 1.00 0.00 H new ATOM 205 N CYS A 15 0.099 -4.043 4.327 1.00 0.00 N ATOM 206 CA CYS A 15 -0.445 -4.666 3.112 1.00 0.00 C ATOM 207 C CYS A 15 -0.159 -6.146 3.037 1.00 0.00 C ATOM 208 O CYS A 15 0.633 -6.613 3.839 1.00 0.00 O ATOM 209 CB CYS A 15 0.130 -4.039 1.811 1.00 0.00 C ATOM 210 SG CYS A 15 -0.473 -2.353 1.511 1.00 0.00 S ATOM 0 H CYS A 15 1.102 -3.859 4.307 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.518 -4.489 3.181 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.218 -4.025 1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.134 -4.670 0.962 1.00 0.00 H new ATOM 215 N CYS A 16 -0.769 -6.889 2.072 1.00 0.00 N ATOM 216 CA CYS A 16 -0.340 -8.274 1.863 1.00 0.00 C ATOM 217 C CYS A 16 1.114 -8.249 1.433 1.00 0.00 C ATOM 218 O CYS A 16 1.953 -8.344 2.316 1.00 0.00 O ATOM 219 CB CYS A 16 -1.226 -9.093 0.880 1.00 0.00 C ATOM 220 SG CYS A 16 -2.883 -9.542 1.516 1.00 0.00 S ATOM 0 H CYS A 16 -1.519 -6.562 1.463 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.458 -8.806 2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.350 -8.518 -0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.696 -10.008 0.614 1.00 0.00 H new ATOM 225 N THR A 17 1.459 -8.135 0.126 1.00 0.00 N ATOM 226 CA THR A 17 2.859 -8.034 -0.283 1.00 0.00 C ATOM 227 C THR A 17 3.022 -6.841 -1.197 1.00 0.00 C ATOM 228 O THR A 17 2.107 -6.613 -1.974 1.00 0.00 O ATOM 229 CB THR A 17 3.293 -9.360 -0.965 1.00 0.00 C ATOM 230 OG1 THR A 17 2.899 -10.444 -0.103 1.00 0.00 O ATOM 231 CG2 THR A 17 4.824 -9.411 -1.219 1.00 0.00 C ATOM 0 H THR A 17 0.789 -8.112 -0.643 1.00 0.00 H new ATOM 0 HA THR A 17 3.505 -7.883 0.582 1.00 0.00 H new ATOM 0 HB THR A 17 2.810 -9.436 -1.939 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.160 -11.297 -0.510 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.082 -10.356 -1.697 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.113 -8.585 -1.869 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.353 -9.328 -0.270 1.00 0.00 H new ATOM 239 N GLY A 18 4.155 -6.096 -1.142 1.00 0.00 N ATOM 240 CA GLY A 18 4.395 -5.020 -2.100 1.00 0.00 C ATOM 241 C GLY A 18 4.985 -3.790 -1.453 1.00 0.00 C ATOM 242 O GLY A 18 5.558 -3.899 -0.381 1.00 0.00 O ATOM 0 H GLY A 18 4.896 -6.227 -0.453 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.069 -5.375 -2.879 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.456 -4.756 -2.587 1.00 0.00 H new ATOM 246 N SER A 19 4.861 -2.623 -2.130 1.00 0.00 N ATOM 247 CA SER A 19 5.497 -1.377 -1.697 1.00 0.00 C ATOM 248 C SER A 19 4.477 -0.260 -1.640 1.00 0.00 C ATOM 249 O SER A 19 3.691 -0.212 -2.574 1.00 0.00 O ATOM 250 CB SER A 19 6.626 -1.018 -2.689 1.00 0.00 C ATOM 251 OG SER A 19 6.060 -0.886 -4.004 1.00 0.00 O ATOM 0 H SER A 19 4.317 -2.530 -2.988 1.00 0.00 H new ATOM 0 HA SER A 19 5.915 -1.509 -0.699 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.109 -0.088 -2.391 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.394 -1.792 -2.684 1.00 0.00 H new ATOM 0 HG SER A 19 5.147 -0.536 -3.934 1.00 0.00 H new ATOM 257 N CYS A 20 4.447 0.617 -0.601 1.00 0.00 N ATOM 258 CA CYS A 20 3.412 1.648 -0.551 1.00 0.00 C ATOM 259 C CYS A 20 3.886 2.888 -1.279 1.00 0.00 C ATOM 260 O CYS A 20 4.993 3.349 -1.058 1.00 0.00 O ATOM 261 CB CYS A 20 2.856 1.945 0.865 1.00 0.00 C ATOM 262 SG CYS A 20 1.526 0.754 1.194 1.00 0.00 S ATOM 0 H CYS A 20 5.106 0.622 0.178 1.00 0.00 H new ATOM 0 HA CYS A 20 2.543 1.248 -1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.644 1.855 1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.478 2.966 0.922 1.00 0.00 H new ATOM 267 N ARG A 21 3.034 3.366 -2.219 1.00 0.00 N ATOM 268 CA ARG A 21 3.378 4.378 -3.206 1.00 0.00 C ATOM 269 C ARG A 21 2.315 5.449 -3.123 1.00 0.00 C ATOM 270 O ARG A 21 1.237 5.085 -2.685 1.00 0.00 O ATOM 271 CB ARG A 21 3.481 3.760 -4.628 1.00 0.00 C ATOM 272 CG ARG A 21 4.777 4.222 -5.343 1.00 0.00 C ATOM 273 CD ARG A 21 4.863 3.708 -6.804 1.00 0.00 C ATOM 274 NE ARG A 21 6.058 4.279 -7.427 1.00 0.00 N ATOM 275 CZ ARG A 21 6.143 5.522 -7.863 1.00 0.00 C ATOM 276 NH1 ARG A 21 5.150 6.381 -7.811 1.00 0.00 N ATOM 277 NH2 ARG A 21 7.283 5.928 -8.375 1.00 0.00 N ATOM 0 H ARG A 21 2.071 3.041 -2.300 1.00 0.00 H new ATOM 0 HA ARG A 21 4.358 4.809 -3.002 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.469 2.672 -4.557 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.612 4.051 -5.219 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.821 5.311 -5.341 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.643 3.867 -4.784 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.911 2.619 -6.820 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.971 3.996 -7.360 1.00 0.00 H new ATOM 0 HE ARG A 21 6.876 3.679 -7.531 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.252 6.099 -7.417 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.277 7.329 -8.164 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.075 5.288 -8.428 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.376 6.884 -8.719 1.00 0.00 H new ATOM 291 N SER A 22 2.598 6.723 -3.476 1.00 0.00 N ATOM 292 CA SER A 22 1.659 7.837 -3.303 1.00 0.00 C ATOM 293 C SER A 22 0.258 7.492 -3.776 1.00 0.00 C ATOM 294 O SER A 22 -0.144 7.896 -4.856 1.00 0.00 O ATOM 295 CB SER A 22 2.184 9.066 -4.108 1.00 0.00 C ATOM 296 OG SER A 22 1.268 10.176 -4.098 1.00 0.00 O ATOM 0 H SER A 22 3.488 7.001 -3.889 1.00 0.00 H new ATOM 0 HA SER A 22 1.598 8.061 -2.238 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.139 9.386 -3.691 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.371 8.765 -5.139 1.00 0.00 H new ATOM 0 HG SER A 22 1.647 10.917 -4.615 1.00 0.00 H new ATOM 302 N GLY A 23 -0.491 6.735 -2.936 1.00 0.00 N ATOM 303 CA GLY A 23 -1.868 6.346 -3.231 1.00 0.00 C ATOM 304 C GLY A 23 -2.062 4.861 -3.451 1.00 0.00 C ATOM 305 O GLY A 23 -3.179 4.412 -3.243 1.00 0.00 O ATOM 0 H GLY A 23 -0.147 6.385 -2.042 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.508 6.666 -2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.201 6.880 -4.121 1.00 0.00 H new ATOM 309 N LYS A 24 -1.039 4.077 -3.865 1.00 0.00 N ATOM 310 CA LYS A 24 -1.259 2.670 -4.218 1.00 0.00 C ATOM 311 C LYS A 24 -0.484 1.763 -3.293 1.00 0.00 C ATOM 312 O LYS A 24 0.488 2.246 -2.736 1.00 0.00 O ATOM 313 CB LYS A 24 -0.682 2.403 -5.635 1.00 0.00 C ATOM 314 CG LYS A 24 -1.225 3.396 -6.697 1.00 0.00 C ATOM 315 CD LYS A 24 -0.537 3.164 -8.073 1.00 0.00 C ATOM 316 CE LYS A 24 -1.000 4.164 -9.170 1.00 0.00 C ATOM 317 NZ LYS A 24 -0.502 5.545 -8.963 1.00 0.00 N ATOM 0 H LYS A 24 -0.074 4.394 -3.959 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.330 2.477 -4.157 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.405 2.473 -5.600 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.926 1.384 -5.937 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.303 3.273 -6.799 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.051 4.420 -6.366 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.543 3.246 -7.950 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.744 2.147 -8.408 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.661 3.806 -10.142 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.090 4.180 -9.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.848 6.157 -9.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.846 5.905 -8.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.538 5.543 -8.964 1.00 0.00 H new ATOM 331 N CYS A 25 -0.866 0.466 -3.154 1.00 0.00 N ATOM 332 CA CYS A 25 -0.019 -0.500 -2.453 1.00 0.00 C ATOM 333 C CYS A 25 0.703 -1.399 -3.422 1.00 0.00 C ATOM 334 O CYS A 25 0.434 -1.377 -4.609 1.00 0.00 O ATOM 335 CB CYS A 25 -0.766 -1.326 -1.364 1.00 0.00 C ATOM 336 SG CYS A 25 0.523 -1.874 -0.191 1.00 0.00 S ATOM 0 H CYS A 25 -1.740 0.083 -3.515 1.00 0.00 H new ATOM 0 HA CYS A 25 0.718 0.095 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.521 -0.721 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.283 -2.179 -1.805 1.00 0.00 H new TER 341 CYS A 25