USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.356 (180deg=-0.356) USER MOD Single : A 8 THR OG1 : rot 35:sc= 0.0736 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -85:sc= 0.708 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 37:sc= 0.0917 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.058 8.299 1.310 1.00 0.00 N ATOM 2 CA GLY A 1 2.006 9.085 0.703 1.00 0.00 C ATOM 3 C GLY A 1 1.856 8.853 -0.793 1.00 0.00 C ATOM 4 O GLY A 1 0.751 8.949 -1.323 1.00 0.00 O ATOM 0 H2 GLY A 1 3.104 8.507 2.328 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.061 8.853 1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.206 10.142 0.880 1.00 0.00 H new ATOM 8 N VAL A 2 2.953 8.557 -1.485 1.00 0.00 N ATOM 9 CA VAL A 2 2.884 8.337 -2.927 1.00 0.00 C ATOM 10 C VAL A 2 2.615 6.862 -3.258 1.00 0.00 C ATOM 11 O VAL A 2 3.308 5.958 -2.787 1.00 0.00 O ATOM 12 CB VAL A 2 4.155 8.854 -3.650 1.00 0.00 C ATOM 13 CG1 VAL A 2 5.402 8.095 -3.228 1.00 0.00 C ATOM 14 CG2 VAL A 2 3.974 8.814 -5.159 1.00 0.00 C ATOM 0 H VAL A 2 3.885 8.465 -1.080 1.00 0.00 H new ATOM 0 HA VAL A 2 2.041 8.918 -3.300 1.00 0.00 H new ATOM 0 HB VAL A 2 4.297 9.892 -3.350 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.267 8.492 -3.760 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.552 8.210 -2.155 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.283 7.038 -3.466 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.879 9.181 -5.644 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.783 7.789 -5.476 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.130 9.443 -5.441 1.00 0.00 H new ATOM 24 N PRO A 3 1.570 6.599 -4.054 1.00 0.00 N ATOM 25 CA PRO A 3 1.174 5.238 -4.424 1.00 0.00 C ATOM 26 C PRO A 3 2.011 4.616 -5.538 1.00 0.00 C ATOM 27 O PRO A 3 1.469 4.136 -6.534 1.00 0.00 O ATOM 28 CB PRO A 3 -0.274 5.417 -4.879 1.00 0.00 C ATOM 29 CG PRO A 3 -0.329 6.801 -5.425 1.00 0.00 C ATOM 30 CD PRO A 3 0.659 7.611 -4.626 1.00 0.00 C ATOM 0 HA PRO A 3 1.312 4.551 -3.589 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.545 4.681 -5.636 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.969 5.291 -4.049 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.073 6.811 -6.485 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.333 7.215 -5.335 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.195 8.321 -5.256 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.163 8.189 -3.846 1.00 0.00 H new ATOM 38 N ILE A 4 3.325 4.584 -5.363 1.00 0.00 N ATOM 39 CA ILE A 4 4.199 3.972 -6.375 1.00 0.00 C ATOM 40 C ILE A 4 4.359 2.477 -6.100 1.00 0.00 C ATOM 41 O ILE A 4 5.246 1.818 -6.638 1.00 0.00 O ATOM 42 CB ILE A 4 5.608 4.623 -6.458 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.503 4.234 -5.264 1.00 0.00 C ATOM 44 CG2 ILE A 4 5.495 6.132 -6.575 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.043 4.764 -3.925 1.00 0.00 C ATOM 0 H ILE A 4 3.809 4.964 -4.550 1.00 0.00 H new ATOM 0 HA ILE A 4 3.708 4.140 -7.334 1.00 0.00 H new ATOM 0 HB ILE A 4 6.088 4.236 -7.357 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.558 3.147 -5.209 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.514 4.595 -5.454 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.492 6.568 -6.632 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.936 6.386 -7.475 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.976 6.527 -5.702 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.735 4.439 -3.148 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.016 5.853 -3.954 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.046 4.383 -3.706 1.00 0.00 H new ATOM 57 N CYS A 5 3.486 1.956 -5.252 1.00 0.00 N ATOM 58 CA CYS A 5 3.511 0.552 -4.885 1.00 0.00 C ATOM 59 C CYS A 5 2.657 -0.265 -5.848 1.00 0.00 C ATOM 60 O CYS A 5 3.004 -1.389 -6.202 1.00 0.00 O ATOM 61 CB CYS A 5 3.007 0.395 -3.452 1.00 0.00 C ATOM 62 SG CYS A 5 3.653 1.671 -2.320 1.00 0.00 S ATOM 0 H CYS A 5 2.745 2.493 -4.802 1.00 0.00 H new ATOM 0 HA CYS A 5 4.534 0.181 -4.946 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.918 0.435 -3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.291 -0.589 -3.080 1.00 0.00 H new ATOM 67 N GLY A 6 1.544 0.323 -6.281 1.00 0.00 N ATOM 68 CA GLY A 6 0.653 -0.345 -7.214 1.00 0.00 C ATOM 69 C GLY A 6 -0.081 -1.524 -6.601 1.00 0.00 C ATOM 70 O GLY A 6 -0.351 -2.510 -7.279 1.00 0.00 O ATOM 0 H GLY A 6 1.243 1.256 -6.000 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.076 0.374 -7.588 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.229 -0.691 -8.072 1.00 0.00 H new ATOM 74 N GLU A 7 -0.420 -1.413 -5.323 1.00 0.00 N ATOM 75 CA GLU A 7 -1.139 -2.471 -4.635 1.00 0.00 C ATOM 76 C GLU A 7 -2.340 -1.913 -3.895 1.00 0.00 C ATOM 77 O GLU A 7 -2.280 -0.821 -3.326 1.00 0.00 O ATOM 78 CB GLU A 7 -0.250 -3.200 -3.629 1.00 0.00 C ATOM 79 CG GLU A 7 0.906 -3.969 -4.238 1.00 0.00 C ATOM 80 CD GLU A 7 1.567 -4.881 -3.226 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.944 -4.390 -2.138 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.705 -6.084 -3.508 1.00 0.00 O ATOM 0 H GLU A 7 -0.208 -0.600 -4.744 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.464 -3.176 -5.401 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.149 -2.471 -2.924 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.867 -3.893 -3.056 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.546 -4.560 -5.080 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.642 -3.268 -4.632 1.00 0.00 H new ATOM 89 N THR A 8 -3.420 -2.673 -3.886 1.00 0.00 N ATOM 90 CA THR A 8 -4.621 -2.275 -3.191 1.00 0.00 C ATOM 91 C THR A 8 -4.603 -2.836 -1.776 1.00 0.00 C ATOM 92 O THR A 8 -4.377 -4.029 -1.582 1.00 0.00 O ATOM 93 CB THR A 8 -5.873 -2.779 -3.920 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.724 -4.171 -4.233 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.123 -1.987 -5.195 1.00 0.00 C ATOM 0 H THR A 8 -3.485 -3.575 -4.357 1.00 0.00 H new ATOM 0 HA THR A 8 -4.652 -1.186 -3.161 1.00 0.00 H new ATOM 0 HB THR A 8 -6.730 -2.641 -3.261 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.230 -4.617 -3.514 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.017 -2.367 -5.690 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.265 -0.935 -4.948 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.267 -2.091 -5.862 1.00 0.00 H new ATOM 103 N CYS A 9 -4.851 -1.990 -0.792 1.00 0.00 N ATOM 104 CA CYS A 9 -4.859 -2.433 0.593 1.00 0.00 C ATOM 105 C CYS A 9 -6.281 -2.749 1.033 1.00 0.00 C ATOM 106 O CYS A 9 -6.656 -2.536 2.182 1.00 0.00 O ATOM 107 CB CYS A 9 -4.231 -1.377 1.514 1.00 0.00 C ATOM 108 SG CYS A 9 -3.852 -1.995 3.189 1.00 0.00 S ATOM 0 H CYS A 9 -5.049 -0.998 -0.923 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.258 -3.340 0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.313 -1.008 1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.910 -0.528 1.595 1.00 0.00 H new ATOM 113 N THR A 10 -7.074 -3.264 0.104 1.00 0.00 N ATOM 114 CA THR A 10 -8.457 -3.610 0.386 1.00 0.00 C ATOM 115 C THR A 10 -8.546 -4.717 1.435 1.00 0.00 C ATOM 116 O THR A 10 -9.531 -4.810 2.164 1.00 0.00 O ATOM 117 CB THR A 10 -9.211 -4.033 -0.895 1.00 0.00 C ATOM 118 OG1 THR A 10 -10.574 -4.348 -0.589 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.546 -5.228 -1.565 1.00 0.00 C ATOM 0 H THR A 10 -6.780 -3.451 -0.855 1.00 0.00 H new ATOM 0 HA THR A 10 -8.935 -2.714 0.782 1.00 0.00 H new ATOM 0 HB THR A 10 -9.180 -3.192 -1.588 1.00 0.00 H new ATOM 0 HG1 THR A 10 -11.041 -4.613 -1.409 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.103 -5.498 -2.462 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.523 -4.970 -1.837 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.536 -6.073 -0.876 1.00 0.00 H new ATOM 127 N LEU A 11 -7.512 -5.550 1.506 1.00 0.00 N ATOM 128 CA LEU A 11 -7.477 -6.645 2.467 1.00 0.00 C ATOM 129 C LEU A 11 -6.711 -6.246 3.727 1.00 0.00 C ATOM 130 O LEU A 11 -6.368 -7.099 4.544 1.00 0.00 O ATOM 131 CB LEU A 11 -6.831 -7.881 1.836 1.00 0.00 C ATOM 132 CG LEU A 11 -7.550 -8.439 0.606 1.00 0.00 C ATOM 133 CD1 LEU A 11 -6.781 -9.618 0.030 1.00 0.00 C ATOM 134 CD2 LEU A 11 -8.973 -8.854 0.960 1.00 0.00 C ATOM 0 H LEU A 11 -6.687 -5.487 0.909 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.504 -6.879 2.749 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.807 -7.633 1.556 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.774 -8.666 2.590 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.598 -7.655 -0.149 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.306 -10.003 -0.844 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.782 -9.294 -0.261 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.703 -10.404 0.781 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.468 -9.248 0.073 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.946 -9.623 1.732 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.523 -7.988 1.328 1.00 0.00 H new ATOM 146 N GLY A 12 -6.452 -4.948 3.878 1.00 0.00 N ATOM 147 CA GLY A 12 -5.733 -4.461 5.043 1.00 0.00 C ATOM 148 C GLY A 12 -4.324 -5.016 5.132 1.00 0.00 C ATOM 149 O GLY A 12 -3.881 -5.441 6.199 1.00 0.00 O ATOM 0 H GLY A 12 -6.728 -4.225 3.213 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.689 -3.372 5.010 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.284 -4.731 5.944 1.00 0.00 H new ATOM 153 N THR A 13 -3.616 -5.010 4.010 1.00 0.00 N ATOM 154 CA THR A 13 -2.257 -5.515 3.964 1.00 0.00 C ATOM 155 C THR A 13 -1.581 -5.106 2.655 1.00 0.00 C ATOM 156 O THR A 13 -2.249 -4.912 1.634 1.00 0.00 O ATOM 157 CB THR A 13 -2.223 -7.055 4.125 1.00 0.00 C ATOM 158 OG1 THR A 13 -0.874 -7.510 4.287 1.00 0.00 O ATOM 159 CG2 THR A 13 -2.856 -7.754 2.928 1.00 0.00 C ATOM 0 H THR A 13 -3.965 -4.659 3.118 1.00 0.00 H new ATOM 0 HA THR A 13 -1.709 -5.076 4.798 1.00 0.00 H new ATOM 0 HB THR A 13 -2.801 -7.305 5.015 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.868 -8.485 4.389 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.815 -8.833 3.074 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.895 -7.440 2.831 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.311 -7.489 2.022 1.00 0.00 H new ATOM 167 N CYS A 14 -0.263 -4.971 2.699 1.00 0.00 N ATOM 168 CA CYS A 14 0.527 -4.587 1.537 1.00 0.00 C ATOM 169 C CYS A 14 1.781 -5.441 1.471 1.00 0.00 C ATOM 170 O CYS A 14 2.419 -5.697 2.495 1.00 0.00 O ATOM 171 CB CYS A 14 0.913 -3.109 1.610 1.00 0.00 C ATOM 172 SG CYS A 14 -0.498 -1.969 1.808 1.00 0.00 S ATOM 0 H CYS A 14 0.290 -5.125 3.542 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.072 -4.744 0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.599 -2.966 2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.455 -2.843 0.703 1.00 0.00 H new ATOM 177 N TYR A 15 2.130 -5.885 0.275 1.00 0.00 N ATOM 178 CA TYR A 15 3.304 -6.710 0.082 1.00 0.00 C ATOM 179 C TYR A 15 4.517 -5.829 -0.168 1.00 0.00 C ATOM 180 O TYR A 15 5.651 -6.205 0.135 1.00 0.00 O ATOM 181 CB TYR A 15 3.099 -7.671 -1.088 1.00 0.00 C ATOM 182 CG TYR A 15 1.984 -8.679 -0.882 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.658 -8.275 -0.776 1.00 0.00 C ATOM 184 CD2 TYR A 15 2.263 -10.037 -0.792 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.356 -9.193 -0.585 1.00 0.00 C ATOM 186 CE2 TYR A 15 1.254 -10.961 -0.602 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.054 -10.535 -0.499 1.00 0.00 C ATOM 188 OH TYR A 15 -1.062 -11.452 -0.310 1.00 0.00 O ATOM 0 H TYR A 15 1.611 -5.685 -0.580 1.00 0.00 H new ATOM 0 HA TYR A 15 3.470 -7.299 0.984 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.887 -7.091 -1.986 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.030 -8.209 -1.268 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.417 -7.225 -0.844 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.285 -10.376 -0.872 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.380 -8.861 -0.503 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.488 -12.013 -0.534 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.681 -12.354 -0.273 1.00 0.00 H new ATOM 198 N THR A 16 4.266 -4.656 -0.729 1.00 0.00 N ATOM 199 CA THR A 16 5.308 -3.712 -1.032 1.00 0.00 C ATOM 200 C THR A 16 5.935 -3.137 0.239 1.00 0.00 C ATOM 201 O THR A 16 5.341 -2.303 0.931 1.00 0.00 O ATOM 202 CB THR A 16 4.743 -2.584 -1.904 1.00 0.00 C ATOM 203 OG1 THR A 16 3.371 -2.335 -1.567 1.00 0.00 O ATOM 204 CG2 THR A 16 4.863 -2.924 -3.382 1.00 0.00 C ATOM 0 H THR A 16 3.330 -4.340 -0.984 1.00 0.00 H new ATOM 0 HA THR A 16 6.094 -4.236 -1.576 1.00 0.00 H new ATOM 0 HB THR A 16 5.327 -1.684 -1.711 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.795 -2.956 -2.060 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.455 -2.107 -3.978 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.912 -3.070 -3.638 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.308 -3.838 -3.591 1.00 0.00 H new ATOM 212 N ALA A 17 7.143 -3.597 0.541 1.00 0.00 N ATOM 213 CA ALA A 17 7.866 -3.148 1.721 1.00 0.00 C ATOM 214 C ALA A 17 8.043 -1.635 1.712 1.00 0.00 C ATOM 215 O ALA A 17 8.367 -1.040 0.680 1.00 0.00 O ATOM 216 CB ALA A 17 9.219 -3.840 1.804 1.00 0.00 C ATOM 0 H ALA A 17 7.644 -4.286 -0.020 1.00 0.00 H new ATOM 0 HA ALA A 17 7.280 -3.413 2.601 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.750 -3.495 2.691 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.073 -4.918 1.865 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.804 -3.602 0.916 1.00 0.00 H new ATOM 222 N GLY A 18 7.818 -1.016 2.862 1.00 0.00 N ATOM 223 CA GLY A 18 7.952 0.420 2.971 1.00 0.00 C ATOM 224 C GLY A 18 6.676 1.159 2.617 1.00 0.00 C ATOM 225 O GLY A 18 6.564 2.358 2.856 1.00 0.00 O ATOM 0 H GLY A 18 7.544 -1.486 3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.244 0.677 3.989 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.755 0.756 2.315 1.00 0.00 H new ATOM 229 N CYS A 19 5.711 0.453 2.043 1.00 0.00 N ATOM 230 CA CYS A 19 4.454 1.075 1.665 1.00 0.00 C ATOM 231 C CYS A 19 3.453 1.025 2.812 1.00 0.00 C ATOM 232 O CYS A 19 3.249 -0.018 3.433 1.00 0.00 O ATOM 233 CB CYS A 19 3.878 0.403 0.420 1.00 0.00 C ATOM 234 SG CYS A 19 4.890 0.653 -1.075 1.00 0.00 S ATOM 0 H CYS A 19 5.775 -0.543 1.831 1.00 0.00 H new ATOM 0 HA CYS A 19 4.650 2.122 1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.778 -0.666 0.607 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.875 0.790 0.239 1.00 0.00 H new ATOM 239 N SER A 20 2.834 2.162 3.084 1.00 0.00 N ATOM 240 CA SER A 20 1.850 2.274 4.142 1.00 0.00 C ATOM 241 C SER A 20 0.464 1.958 3.595 1.00 0.00 C ATOM 242 O SER A 20 0.215 2.104 2.397 1.00 0.00 O ATOM 243 CB SER A 20 1.884 3.685 4.728 1.00 0.00 C ATOM 244 OG SER A 20 3.216 4.070 5.031 1.00 0.00 O ATOM 0 H SER A 20 3.001 3.031 2.577 1.00 0.00 H new ATOM 0 HA SER A 20 2.083 1.560 4.931 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.449 4.389 4.019 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.274 3.724 5.631 1.00 0.00 H new ATOM 0 HG SER A 20 3.218 4.976 5.403 1.00 0.00 H new ATOM 250 N CYS A 21 -0.435 1.519 4.456 1.00 0.00 N ATOM 251 CA CYS A 21 -1.779 1.189 4.017 1.00 0.00 C ATOM 252 C CYS A 21 -2.687 2.407 4.077 1.00 0.00 C ATOM 253 O CYS A 21 -2.855 3.026 5.127 1.00 0.00 O ATOM 254 CB CYS A 21 -2.370 0.060 4.862 1.00 0.00 C ATOM 255 SG CYS A 21 -4.078 -0.385 4.402 1.00 0.00 S ATOM 0 H CYS A 21 -0.263 1.384 5.452 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.712 0.853 2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.736 -0.822 4.768 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.351 0.355 5.911 1.00 0.00 H new ATOM 260 N SER A 22 -3.279 2.722 2.942 1.00 0.00 N ATOM 261 CA SER A 22 -4.195 3.835 2.818 1.00 0.00 C ATOM 262 C SER A 22 -5.434 3.323 2.101 1.00 0.00 C ATOM 263 O SER A 22 -5.681 3.666 0.943 1.00 0.00 O ATOM 264 CB SER A 22 -3.537 4.985 2.043 1.00 0.00 C ATOM 265 OG SER A 22 -4.375 6.127 1.996 1.00 0.00 O ATOM 0 H SER A 22 -3.136 2.207 2.073 1.00 0.00 H new ATOM 0 HA SER A 22 -4.467 4.228 3.798 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.590 5.247 2.514 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.309 4.658 1.029 1.00 0.00 H new ATOM 0 HG SER A 22 -3.927 6.841 1.497 1.00 0.00 H new ATOM 271 N TRP A 23 -6.159 2.442 2.799 1.00 0.00 N ATOM 272 CA TRP A 23 -7.359 1.778 2.282 1.00 0.00 C ATOM 273 C TRP A 23 -8.136 2.642 1.290 1.00 0.00 C ATOM 274 O TRP A 23 -8.452 3.798 1.570 1.00 0.00 O ATOM 275 CB TRP A 23 -8.283 1.389 3.437 1.00 0.00 C ATOM 276 CG TRP A 23 -9.336 0.399 3.039 1.00 0.00 C ATOM 277 CD1 TRP A 23 -9.159 -0.937 2.834 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.717 0.667 2.770 1.00 0.00 C ATOM 279 NE1 TRP A 23 -10.346 -1.523 2.472 1.00 0.00 N ATOM 280 CE2 TRP A 23 -11.319 -0.558 2.424 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.504 1.821 2.795 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.671 -0.660 2.106 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.846 1.719 2.478 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.417 0.487 2.138 1.00 0.00 C ATOM 0 H TRP A 23 -5.925 2.167 3.753 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.018 0.890 1.749 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.686 0.970 4.247 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.765 2.286 3.827 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.220 -1.459 2.941 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.482 -2.514 2.272 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.072 2.775 3.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.114 -1.609 1.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.464 2.605 2.493 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.468 0.441 1.896 1.00 0.00 H new ATOM 295 N PRO A 24 -8.441 2.088 0.106 1.00 0.00 N ATOM 296 CA PRO A 24 -8.088 0.725 -0.269 1.00 0.00 C ATOM 297 C PRO A 24 -6.817 0.618 -1.126 1.00 0.00 C ATOM 298 O PRO A 24 -6.717 -0.264 -1.976 1.00 0.00 O ATOM 299 CB PRO A 24 -9.310 0.323 -1.092 1.00 0.00 C ATOM 300 CG PRO A 24 -9.755 1.589 -1.766 1.00 0.00 C ATOM 301 CD PRO A 24 -9.185 2.748 -0.972 1.00 0.00 C ATOM 0 HA PRO A 24 -7.866 0.103 0.598 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.059 -0.446 -1.822 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.097 -0.085 -0.458 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.403 1.620 -2.797 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.843 1.644 -1.799 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.535 3.374 -1.584 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.972 3.393 -0.581 1.00 0.00 H new ATOM 309 N VAL A 25 -5.845 1.501 -0.919 1.00 0.00 N ATOM 310 CA VAL A 25 -4.618 1.458 -1.714 1.00 0.00 C ATOM 311 C VAL A 25 -3.363 1.634 -0.850 1.00 0.00 C ATOM 312 O VAL A 25 -3.376 2.339 0.151 1.00 0.00 O ATOM 313 CB VAL A 25 -4.648 2.534 -2.831 1.00 0.00 C ATOM 314 CG1 VAL A 25 -4.672 3.939 -2.244 1.00 0.00 C ATOM 315 CG2 VAL A 25 -3.476 2.369 -3.788 1.00 0.00 C ATOM 0 H VAL A 25 -5.879 2.244 -0.221 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.571 0.469 -2.170 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.568 2.391 -3.398 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.693 4.671 -3.052 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.560 4.059 -1.623 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.781 4.095 -1.636 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.525 3.138 -4.559 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.540 2.466 -3.238 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.522 1.384 -4.254 1.00 0.00 H new ATOM 325 N CYS A 26 -2.279 0.982 -1.245 1.00 0.00 N ATOM 326 CA CYS A 26 -1.027 1.074 -0.518 1.00 0.00 C ATOM 327 C CYS A 26 -0.204 2.242 -1.052 1.00 0.00 C ATOM 328 O CYS A 26 0.016 2.356 -2.261 1.00 0.00 O ATOM 329 CB CYS A 26 -0.251 -0.232 -0.662 1.00 0.00 C ATOM 330 SG CYS A 26 -1.167 -1.697 -0.088 1.00 0.00 S ATOM 0 H CYS A 26 -2.244 0.382 -2.069 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.234 1.246 0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.018 -0.370 -1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.680 -0.154 -0.101 1.00 0.00 H new ATOM 335 N THR A 27 0.239 3.111 -0.157 1.00 0.00 N ATOM 336 CA THR A 27 1.022 4.269 -0.544 1.00 0.00 C ATOM 337 C THR A 27 2.297 4.372 0.284 1.00 0.00 C ATOM 338 O THR A 27 2.265 4.311 1.511 1.00 0.00 O ATOM 339 CB THR A 27 0.210 5.571 -0.380 1.00 0.00 C ATOM 340 OG1 THR A 27 -0.348 5.641 0.939 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.909 5.657 -1.406 1.00 0.00 C ATOM 0 H THR A 27 0.068 3.034 0.846 1.00 0.00 H new ATOM 0 HA THR A 27 1.285 4.140 -1.594 1.00 0.00 H new ATOM 0 HB THR A 27 0.889 6.409 -0.538 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.292 5.274 1.585 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.462 6.585 -1.264 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.485 5.637 -2.410 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.583 4.810 -1.281 1.00 0.00 H new ATOM 349 N ARG A 28 3.419 4.548 -0.387 1.00 0.00 N ATOM 350 CA ARG A 28 4.692 4.685 0.297 1.00 0.00 C ATOM 351 C ARG A 28 4.964 6.157 0.552 1.00 0.00 C ATOM 352 O ARG A 28 5.090 6.940 -0.390 1.00 0.00 O ATOM 353 CB ARG A 28 5.820 4.070 -0.528 1.00 0.00 C ATOM 354 CG ARG A 28 7.196 4.250 0.090 1.00 0.00 C ATOM 355 CD ARG A 28 8.281 3.692 -0.812 1.00 0.00 C ATOM 356 NE ARG A 28 8.222 2.233 -0.909 1.00 0.00 N ATOM 357 CZ ARG A 28 8.955 1.512 -1.758 1.00 0.00 C ATOM 358 NH1 ARG A 28 9.754 2.119 -2.630 1.00 0.00 N ATOM 359 NH2 ARG A 28 8.886 0.186 -1.735 1.00 0.00 N ATOM 0 H ARG A 28 3.476 4.600 -1.404 1.00 0.00 H new ATOM 0 HA ARG A 28 4.646 4.153 1.247 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.625 3.005 -0.656 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.817 4.517 -1.522 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.380 5.309 0.272 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.231 3.749 1.058 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.182 4.125 -1.807 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.258 3.990 -0.430 1.00 0.00 H new ATOM 0 HE ARG A 28 7.581 1.737 -0.289 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.807 3.137 -2.650 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.314 1.566 -3.279 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.272 -0.281 -1.068 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.447 -0.365 -2.385 1.00 0.00 H new ATOM 373 N ASN A 29 5.030 6.526 1.825 1.00 0.00 N ATOM 374 CA ASN A 29 5.268 7.912 2.223 1.00 0.00 C ATOM 375 C ASN A 29 4.240 8.840 1.582 1.00 0.00 C ATOM 376 O ASN A 29 4.511 10.015 1.341 1.00 0.00 O ATOM 377 CB ASN A 29 6.688 8.361 1.850 1.00 0.00 C ATOM 378 CG ASN A 29 7.763 7.634 2.636 1.00 0.00 C ATOM 379 OD1 ASN A 29 7.898 6.415 2.550 1.00 0.00 O ATOM 380 ND2 ASN A 29 8.539 8.380 3.407 1.00 0.00 N ATOM 0 H ASN A 29 4.921 5.880 2.607 1.00 0.00 H new ATOM 0 HA ASN A 29 5.166 7.967 3.307 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.848 8.194 0.785 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.782 9.433 2.022 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.281 7.946 3.957 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.395 9.389 3.451 1.00 0.00 H new TER 387 ASN A 29