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 Set 1.1: A 22 SER OG : rot 132:sc= 1.17 USER MOD Set 1.2: A 27 THR OG1 : rot 31:sc= 1.13 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.256 (180deg=-0.256) USER MOD Single : A 8 THR OG1 : rot 45:sc= 0.0432 USER MOD Single : A 10 THR OG1 : rot 37:sc= 0.119 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 92:sc= 0.785 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.435 8.116 1.403 1.00 0.00 N ATOM 2 CA GLY A 1 2.426 8.946 0.778 1.00 0.00 C ATOM 3 C GLY A 1 2.353 8.756 -0.726 1.00 0.00 C ATOM 4 O GLY A 1 1.288 8.903 -1.322 1.00 0.00 O ATOM 0 H2 GLY A 1 3.439 8.288 2.429 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.454 8.719 1.215 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.637 9.993 0.997 1.00 0.00 H new ATOM 8 N VAL A 2 3.482 8.432 -1.346 1.00 0.00 N ATOM 9 CA VAL A 2 3.523 8.232 -2.791 1.00 0.00 C ATOM 10 C VAL A 2 3.049 6.821 -3.152 1.00 0.00 C ATOM 11 O VAL A 2 3.637 5.829 -2.726 1.00 0.00 O ATOM 12 CB VAL A 2 4.937 8.462 -3.354 1.00 0.00 C ATOM 13 CG1 VAL A 2 4.889 8.662 -4.859 1.00 0.00 C ATOM 14 CG2 VAL A 2 5.605 9.650 -2.674 1.00 0.00 C ATOM 0 H VAL A 2 4.377 8.303 -0.874 1.00 0.00 H new ATOM 0 HA VAL A 2 2.852 8.965 -3.240 1.00 0.00 H new ATOM 0 HB VAL A 2 5.533 7.574 -3.146 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.899 8.823 -5.237 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.462 7.777 -5.330 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.272 9.530 -5.091 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.603 9.793 -3.089 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.010 10.548 -2.843 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.681 9.461 -1.603 1.00 0.00 H new ATOM 24 N PRO A 3 1.963 6.707 -3.926 1.00 0.00 N ATOM 25 CA PRO A 3 1.394 5.418 -4.318 1.00 0.00 C ATOM 26 C PRO A 3 2.128 4.735 -5.470 1.00 0.00 C ATOM 27 O PRO A 3 1.507 4.310 -6.442 1.00 0.00 O ATOM 28 CB PRO A 3 -0.047 5.763 -4.732 1.00 0.00 C ATOM 29 CG PRO A 3 -0.207 7.237 -4.511 1.00 0.00 C ATOM 30 CD PRO A 3 1.176 7.817 -4.461 1.00 0.00 C ATOM 0 HA PRO A 3 1.467 4.703 -3.498 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.224 5.505 -5.776 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.767 5.200 -4.138 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.787 7.688 -5.316 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.743 7.433 -3.582 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.524 8.123 -5.448 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.225 8.696 -3.819 1.00 0.00 H new ATOM 38 N ILE A 4 3.442 4.596 -5.351 1.00 0.00 N ATOM 39 CA ILE A 4 4.222 3.925 -6.395 1.00 0.00 C ATOM 40 C ILE A 4 4.332 2.430 -6.108 1.00 0.00 C ATOM 41 O ILE A 4 5.195 1.741 -6.647 1.00 0.00 O ATOM 42 CB ILE A 4 5.649 4.510 -6.585 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.547 4.265 -5.357 1.00 0.00 C ATOM 44 CG2 ILE A 4 5.577 5.991 -6.922 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.271 5.171 -4.175 1.00 0.00 C ATOM 0 H ILE A 4 3.988 4.931 -4.557 1.00 0.00 H new ATOM 0 HA ILE A 4 3.676 4.098 -7.322 1.00 0.00 H new ATOM 0 HB ILE A 4 6.108 3.984 -7.422 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.427 3.229 -5.038 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.588 4.388 -5.656 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.585 6.384 -7.052 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.013 6.127 -7.845 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.081 6.525 -6.111 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.951 4.924 -3.360 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.420 6.210 -4.470 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.242 5.033 -3.843 1.00 0.00 H new ATOM 57 N CYS A 5 3.449 1.940 -5.253 1.00 0.00 N ATOM 58 CA CYS A 5 3.439 0.533 -4.888 1.00 0.00 C ATOM 59 C CYS A 5 2.550 -0.253 -5.844 1.00 0.00 C ATOM 60 O CYS A 5 2.862 -1.382 -6.212 1.00 0.00 O ATOM 61 CB CYS A 5 2.949 0.379 -3.448 1.00 0.00 C ATOM 62 SG CYS A 5 3.637 1.628 -2.307 1.00 0.00 S ATOM 0 H CYS A 5 2.727 2.498 -4.797 1.00 0.00 H new ATOM 0 HA CYS A 5 4.452 0.136 -4.960 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.861 0.445 -3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.212 -0.615 -3.087 1.00 0.00 H new ATOM 67 N GLY A 6 1.444 0.366 -6.251 1.00 0.00 N ATOM 68 CA GLY A 6 0.520 -0.274 -7.172 1.00 0.00 C ATOM 69 C GLY A 6 -0.186 -1.468 -6.556 1.00 0.00 C ATOM 70 O GLY A 6 -0.448 -2.459 -7.234 1.00 0.00 O ATOM 0 H GLY A 6 1.171 1.304 -5.957 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.223 0.453 -7.499 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.063 -0.596 -8.060 1.00 0.00 H new ATOM 74 N GLU A 7 -0.499 -1.366 -5.273 1.00 0.00 N ATOM 75 CA GLU A 7 -1.178 -2.436 -4.566 1.00 0.00 C ATOM 76 C GLU A 7 -2.355 -1.907 -3.770 1.00 0.00 C ATOM 77 O GLU A 7 -2.294 -0.812 -3.211 1.00 0.00 O ATOM 78 CB GLU A 7 -0.241 -3.144 -3.590 1.00 0.00 C ATOM 79 CG GLU A 7 0.854 -3.968 -4.235 1.00 0.00 C ATOM 80 CD GLU A 7 1.561 -4.836 -3.218 1.00 0.00 C ATOM 81 OE1 GLU A 7 2.095 -4.285 -2.227 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.571 -6.067 -3.389 1.00 0.00 O ATOM 0 H GLU A 7 -0.291 -0.548 -4.700 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.521 -3.136 -5.327 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.220 -2.396 -2.946 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.834 -3.795 -2.948 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.427 -4.595 -5.017 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.575 -3.306 -4.715 1.00 0.00 H new ATOM 89 N THR A 8 -3.399 -2.709 -3.684 1.00 0.00 N ATOM 90 CA THR A 8 -4.566 -2.359 -2.909 1.00 0.00 C ATOM 91 C THR A 8 -4.361 -2.868 -1.490 1.00 0.00 C ATOM 92 O THR A 8 -3.958 -4.015 -1.303 1.00 0.00 O ATOM 93 CB THR A 8 -5.833 -2.986 -3.505 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.589 -4.363 -3.820 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.275 -2.241 -4.756 1.00 0.00 C ATOM 0 H THR A 8 -3.459 -3.616 -4.148 1.00 0.00 H new ATOM 0 HA THR A 8 -4.695 -1.277 -2.917 1.00 0.00 H new ATOM 0 HB THR A 8 -6.631 -2.916 -2.766 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.111 -4.789 -3.078 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.175 -2.706 -5.158 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.485 -1.201 -4.505 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.482 -2.281 -5.503 1.00 0.00 H new ATOM 103 N CYS A 9 -4.614 -2.038 -0.492 1.00 0.00 N ATOM 104 CA CYS A 9 -4.409 -2.473 0.878 1.00 0.00 C ATOM 105 C CYS A 9 -5.716 -2.855 1.543 1.00 0.00 C ATOM 106 O CYS A 9 -6.049 -2.380 2.631 1.00 0.00 O ATOM 107 CB CYS A 9 -3.642 -1.433 1.707 1.00 0.00 C ATOM 108 SG CYS A 9 -4.532 0.110 2.076 1.00 0.00 S ATOM 0 H CYS A 9 -4.953 -1.082 -0.600 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.787 -3.367 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.349 -1.894 2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.724 -1.181 1.177 1.00 0.00 H new ATOM 113 N THR A 10 -6.449 -3.745 0.899 1.00 0.00 N ATOM 114 CA THR A 10 -7.698 -4.214 1.448 1.00 0.00 C ATOM 115 C THR A 10 -7.429 -4.913 2.775 1.00 0.00 C ATOM 116 O THR A 10 -6.634 -5.850 2.829 1.00 0.00 O ATOM 117 CB THR A 10 -8.404 -5.175 0.478 1.00 0.00 C ATOM 118 OG1 THR A 10 -7.462 -6.131 -0.025 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.029 -4.413 -0.682 1.00 0.00 C ATOM 0 H THR A 10 -6.198 -4.153 -0.001 1.00 0.00 H new ATOM 0 HA THR A 10 -8.355 -3.359 1.607 1.00 0.00 H new ATOM 0 HB THR A 10 -9.197 -5.690 1.020 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.829 -6.371 0.684 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.522 -5.115 -1.354 1.00 0.00 H new ATOM 0 HG22 THR A 10 -9.761 -3.702 -0.298 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.252 -3.876 -1.225 1.00 0.00 H new ATOM 127 N LEU A 11 -8.062 -4.421 3.837 1.00 0.00 N ATOM 128 CA LEU A 11 -7.878 -4.960 5.185 1.00 0.00 C ATOM 129 C LEU A 11 -6.456 -4.695 5.688 1.00 0.00 C ATOM 130 O LEU A 11 -5.937 -5.423 6.530 1.00 0.00 O ATOM 131 CB LEU A 11 -8.195 -6.467 5.247 1.00 0.00 C ATOM 132 CG LEU A 11 -9.684 -6.844 5.239 1.00 0.00 C ATOM 133 CD1 LEU A 11 -10.440 -6.078 6.315 1.00 0.00 C ATOM 134 CD2 LEU A 11 -10.309 -6.607 3.870 1.00 0.00 C ATOM 0 H LEU A 11 -8.716 -3.639 3.789 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.583 -4.445 5.837 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.713 -6.954 4.400 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.742 -6.876 6.150 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.757 -7.909 5.459 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.492 -6.360 6.291 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.022 -6.317 7.293 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.348 -5.007 6.132 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.363 -6.884 3.898 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.217 -5.554 3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.794 -7.214 3.125 1.00 0.00 H new ATOM 146 N GLY A 12 -5.846 -3.625 5.174 1.00 0.00 N ATOM 147 CA GLY A 12 -4.502 -3.249 5.585 1.00 0.00 C ATOM 148 C GLY A 12 -3.439 -4.252 5.176 1.00 0.00 C ATOM 149 O GLY A 12 -2.569 -4.596 5.973 1.00 0.00 O ATOM 0 H GLY A 12 -6.263 -3.009 4.476 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.258 -2.278 5.155 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.482 -3.132 6.669 1.00 0.00 H new ATOM 153 N THR A 13 -3.499 -4.720 3.940 1.00 0.00 N ATOM 154 CA THR A 13 -2.524 -5.684 3.453 1.00 0.00 C ATOM 155 C THR A 13 -1.734 -5.131 2.265 1.00 0.00 C ATOM 156 O THR A 13 -2.314 -4.665 1.288 1.00 0.00 O ATOM 157 CB THR A 13 -3.216 -6.999 3.042 1.00 0.00 C ATOM 158 OG1 THR A 13 -4.048 -7.463 4.113 1.00 0.00 O ATOM 159 CG2 THR A 13 -2.195 -8.072 2.691 1.00 0.00 C ATOM 0 H THR A 13 -4.208 -4.450 3.258 1.00 0.00 H new ATOM 0 HA THR A 13 -1.829 -5.881 4.269 1.00 0.00 H new ATOM 0 HB THR A 13 -3.824 -6.801 2.159 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.487 -8.298 3.848 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.713 -8.988 2.405 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.578 -7.730 1.860 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.562 -8.268 3.556 1.00 0.00 H new ATOM 167 N CYS A 14 -0.408 -5.206 2.358 1.00 0.00 N ATOM 168 CA CYS A 14 0.485 -4.741 1.298 1.00 0.00 C ATOM 169 C CYS A 14 1.701 -5.650 1.242 1.00 0.00 C ATOM 170 O CYS A 14 2.273 -5.989 2.280 1.00 0.00 O ATOM 171 CB CYS A 14 0.955 -3.303 1.539 1.00 0.00 C ATOM 172 SG CYS A 14 -0.381 -2.077 1.754 1.00 0.00 S ATOM 0 H CYS A 14 0.077 -5.590 3.169 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.067 -4.766 0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.587 -3.288 2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.578 -2.995 0.699 1.00 0.00 H new ATOM 177 N TYR A 15 2.093 -6.047 0.043 1.00 0.00 N ATOM 178 CA TYR A 15 3.240 -6.911 -0.128 1.00 0.00 C ATOM 179 C TYR A 15 4.497 -6.069 -0.282 1.00 0.00 C ATOM 180 O TYR A 15 5.595 -6.491 0.087 1.00 0.00 O ATOM 181 CB TYR A 15 3.056 -7.823 -1.341 1.00 0.00 C ATOM 182 CG TYR A 15 1.892 -8.788 -1.223 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.582 -8.330 -1.145 1.00 0.00 C ATOM 184 CD2 TYR A 15 2.108 -10.160 -1.189 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.478 -9.209 -1.035 1.00 0.00 C ATOM 186 CE2 TYR A 15 1.052 -11.047 -1.081 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.238 -10.565 -1.004 1.00 0.00 C ATOM 188 OH TYR A 15 -1.292 -11.442 -0.893 1.00 0.00 O ATOM 0 H TYR A 15 1.630 -5.782 -0.826 1.00 0.00 H new ATOM 0 HA TYR A 15 3.339 -7.542 0.755 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.913 -7.205 -2.227 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.972 -8.393 -1.495 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.389 -7.268 -1.171 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.117 -10.540 -1.248 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.489 -8.835 -0.974 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.237 -12.111 -1.057 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.953 -12.362 -0.886 1.00 0.00 H new ATOM 198 N THR A 16 4.326 -4.876 -0.833 1.00 0.00 N ATOM 199 CA THR A 16 5.441 -3.970 -1.042 1.00 0.00 C ATOM 200 C THR A 16 5.912 -3.375 0.286 1.00 0.00 C ATOM 201 O THR A 16 5.311 -2.429 0.815 1.00 0.00 O ATOM 202 CB THR A 16 5.068 -2.838 -2.019 1.00 0.00 C ATOM 203 OG1 THR A 16 4.384 -3.376 -3.155 1.00 0.00 O ATOM 204 CG2 THR A 16 6.310 -2.104 -2.494 1.00 0.00 C ATOM 0 H THR A 16 3.424 -4.515 -1.143 1.00 0.00 H new ATOM 0 HA THR A 16 6.254 -4.549 -1.480 1.00 0.00 H new ATOM 0 HB THR A 16 4.419 -2.138 -1.492 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.418 -3.366 -2.990 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.022 -1.310 -3.183 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.827 -1.672 -1.637 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.973 -2.803 -3.004 1.00 0.00 H new ATOM 212 N ALA A 17 6.987 -3.943 0.822 1.00 0.00 N ATOM 213 CA ALA A 17 7.552 -3.498 2.088 1.00 0.00 C ATOM 214 C ALA A 17 7.871 -2.008 2.053 1.00 0.00 C ATOM 215 O ALA A 17 8.520 -1.516 1.124 1.00 0.00 O ATOM 216 CB ALA A 17 8.802 -4.299 2.420 1.00 0.00 C ATOM 0 H ALA A 17 7.488 -4.721 0.393 1.00 0.00 H new ATOM 0 HA ALA A 17 6.809 -3.666 2.867 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.213 -3.955 3.369 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.547 -5.356 2.497 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.543 -4.161 1.632 1.00 0.00 H new ATOM 222 N GLY A 18 7.403 -1.293 3.064 1.00 0.00 N ATOM 223 CA GLY A 18 7.634 0.130 3.132 1.00 0.00 C ATOM 224 C GLY A 18 6.401 0.929 2.766 1.00 0.00 C ATOM 225 O GLY A 18 6.324 2.122 3.049 1.00 0.00 O ATOM 0 H GLY A 18 6.865 -1.677 3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.951 0.397 4.140 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.450 0.396 2.460 1.00 0.00 H new ATOM 229 N CYS A 19 5.437 0.278 2.129 1.00 0.00 N ATOM 230 CA CYS A 19 4.214 0.956 1.732 1.00 0.00 C ATOM 231 C CYS A 19 3.171 0.888 2.842 1.00 0.00 C ATOM 232 O CYS A 19 2.869 -0.185 3.363 1.00 0.00 O ATOM 233 CB CYS A 19 3.658 0.345 0.445 1.00 0.00 C ATOM 234 SG CYS A 19 4.753 0.552 -0.998 1.00 0.00 S ATOM 0 H CYS A 19 5.478 -0.710 1.879 1.00 0.00 H new ATOM 0 HA CYS A 19 4.451 2.004 1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.480 -0.718 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.692 0.800 0.225 1.00 0.00 H new ATOM 239 N SER A 20 2.624 2.041 3.189 1.00 0.00 N ATOM 240 CA SER A 20 1.606 2.139 4.221 1.00 0.00 C ATOM 241 C SER A 20 0.228 1.972 3.595 1.00 0.00 C ATOM 242 O SER A 20 0.068 2.150 2.389 1.00 0.00 O ATOM 243 CB SER A 20 1.714 3.492 4.924 1.00 0.00 C ATOM 244 OG SER A 20 3.046 3.734 5.343 1.00 0.00 O ATOM 0 H SER A 20 2.873 2.934 2.764 1.00 0.00 H new ATOM 0 HA SER A 20 1.755 1.350 4.958 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.390 4.285 4.250 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.047 3.514 5.786 1.00 0.00 H new ATOM 0 HG SER A 20 3.095 4.605 5.789 1.00 0.00 H new ATOM 250 N CYS A 21 -0.765 1.621 4.394 1.00 0.00 N ATOM 251 CA CYS A 21 -2.103 1.434 3.862 1.00 0.00 C ATOM 252 C CYS A 21 -2.900 2.729 3.873 1.00 0.00 C ATOM 253 O CYS A 21 -3.153 3.322 4.920 1.00 0.00 O ATOM 254 CB CYS A 21 -2.862 0.356 4.639 1.00 0.00 C ATOM 255 SG CYS A 21 -4.600 0.131 4.112 1.00 0.00 S ATOM 0 H CYS A 21 -0.673 1.462 5.397 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.987 1.110 2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.336 -0.592 4.530 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.846 0.609 5.699 1.00 0.00 H new ATOM 260 N SER A 22 -3.322 3.120 2.691 1.00 0.00 N ATOM 261 CA SER A 22 -4.140 4.291 2.483 1.00 0.00 C ATOM 262 C SER A 22 -5.378 3.805 1.755 1.00 0.00 C ATOM 263 O SER A 22 -5.589 4.117 0.584 1.00 0.00 O ATOM 264 CB SER A 22 -3.388 5.340 1.662 1.00 0.00 C ATOM 265 OG SER A 22 -2.140 5.643 2.261 1.00 0.00 O ATOM 0 H SER A 22 -3.100 2.621 1.830 1.00 0.00 H new ATOM 0 HA SER A 22 -4.401 4.773 3.425 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.231 4.972 0.648 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.989 6.246 1.582 1.00 0.00 H new ATOM 0 HG SER A 22 -1.435 5.611 1.581 1.00 0.00 H new ATOM 271 N TRP A 23 -6.122 2.952 2.468 1.00 0.00 N ATOM 272 CA TRP A 23 -7.317 2.275 1.966 1.00 0.00 C ATOM 273 C TRP A 23 -8.021 3.032 0.845 1.00 0.00 C ATOM 274 O TRP A 23 -8.357 4.209 0.984 1.00 0.00 O ATOM 275 CB TRP A 23 -8.305 2.023 3.103 1.00 0.00 C ATOM 276 CG TRP A 23 -9.331 0.985 2.761 1.00 0.00 C ATOM 277 CD1 TRP A 23 -9.142 -0.365 2.717 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.693 1.214 2.382 1.00 0.00 C ATOM 279 NE1 TRP A 23 -10.309 -0.994 2.355 1.00 0.00 N ATOM 280 CE2 TRP A 23 -11.275 -0.045 2.143 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.479 2.359 2.230 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.606 -0.189 1.760 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.799 2.216 1.847 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.352 0.950 1.618 1.00 0.00 C ATOM 0 H TRP A 23 -5.902 2.709 3.434 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.971 1.330 1.547 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.757 1.707 3.991 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.809 2.956 3.354 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.211 -0.867 2.935 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.436 -2.002 2.260 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.062 3.339 2.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.034 -1.164 1.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.414 3.095 1.722 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.388 0.871 1.323 1.00 0.00 H new ATOM 295 N PRO A 24 -8.244 2.354 -0.290 1.00 0.00 N ATOM 296 CA PRO A 24 -7.861 0.960 -0.489 1.00 0.00 C ATOM 297 C PRO A 24 -6.535 0.769 -1.243 1.00 0.00 C ATOM 298 O PRO A 24 -6.364 -0.230 -1.936 1.00 0.00 O ATOM 299 CB PRO A 24 -9.022 0.463 -1.348 1.00 0.00 C ATOM 300 CG PRO A 24 -9.416 1.646 -2.185 1.00 0.00 C ATOM 301 CD PRO A 24 -8.909 2.888 -1.480 1.00 0.00 C ATOM 0 HA PRO A 24 -7.696 0.440 0.454 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.721 -0.379 -1.971 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.853 0.121 -0.730 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.987 1.569 -3.184 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.499 1.688 -2.305 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.219 3.453 -2.107 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.724 3.562 -1.217 1.00 0.00 H new ATOM 309 N VAL A 25 -5.601 1.708 -1.128 1.00 0.00 N ATOM 310 CA VAL A 25 -4.331 1.587 -1.846 1.00 0.00 C ATOM 311 C VAL A 25 -3.113 1.769 -0.929 1.00 0.00 C ATOM 312 O VAL A 25 -3.156 2.519 0.039 1.00 0.00 O ATOM 313 CB VAL A 25 -4.267 2.603 -3.016 1.00 0.00 C ATOM 314 CG1 VAL A 25 -4.276 4.036 -2.503 1.00 0.00 C ATOM 315 CG2 VAL A 25 -3.052 2.355 -3.901 1.00 0.00 C ATOM 0 H VAL A 25 -5.693 2.548 -0.556 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.292 0.572 -2.241 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.160 2.456 -3.624 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.230 4.725 -3.347 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.191 4.214 -1.938 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.413 4.196 -1.856 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.037 3.084 -4.711 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.143 2.454 -3.307 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.105 1.350 -4.319 1.00 0.00 H new ATOM 325 N CYS A 26 -2.025 1.075 -1.248 1.00 0.00 N ATOM 326 CA CYS A 26 -0.798 1.162 -0.474 1.00 0.00 C ATOM 327 C CYS A 26 0.063 2.308 -0.997 1.00 0.00 C ATOM 328 O CYS A 26 0.285 2.424 -2.205 1.00 0.00 O ATOM 329 CB CYS A 26 -0.016 -0.149 -0.577 1.00 0.00 C ATOM 330 SG CYS A 26 -0.970 -1.639 -0.142 1.00 0.00 S ATOM 0 H CYS A 26 -1.972 0.441 -2.045 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.054 1.345 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.355 -0.256 -1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.856 -0.089 0.075 1.00 0.00 H new ATOM 335 N THR A 27 0.539 3.156 -0.095 1.00 0.00 N ATOM 336 CA THR A 27 1.363 4.290 -0.478 1.00 0.00 C ATOM 337 C THR A 27 2.681 4.296 0.291 1.00 0.00 C ATOM 338 O THR A 27 2.706 4.155 1.514 1.00 0.00 O ATOM 339 CB THR A 27 0.631 5.625 -0.223 1.00 0.00 C ATOM 340 OG1 THR A 27 0.313 5.752 1.169 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.646 5.718 -1.047 1.00 0.00 C ATOM 0 H THR A 27 0.367 3.078 0.907 1.00 0.00 H new ATOM 0 HA THR A 27 1.566 4.189 -1.544 1.00 0.00 H new ATOM 0 HB THR A 27 1.295 6.435 -0.523 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.993 5.290 1.703 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.140 6.669 -0.847 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.401 5.653 -2.107 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.313 4.899 -0.778 1.00 0.00 H new ATOM 349 N ARG A 28 3.777 4.482 -0.421 1.00 0.00 N ATOM 350 CA ARG A 28 5.085 4.540 0.203 1.00 0.00 C ATOM 351 C ARG A 28 5.394 5.982 0.565 1.00 0.00 C ATOM 352 O ARG A 28 5.636 6.811 -0.317 1.00 0.00 O ATOM 353 CB ARG A 28 6.159 3.990 -0.732 1.00 0.00 C ATOM 354 CG ARG A 28 7.557 4.039 -0.142 1.00 0.00 C ATOM 355 CD ARG A 28 8.602 3.628 -1.163 1.00 0.00 C ATOM 356 NE ARG A 28 8.440 2.238 -1.599 1.00 0.00 N ATOM 357 CZ ARG A 28 8.684 1.172 -0.830 1.00 0.00 C ATOM 358 NH1 ARG A 28 9.176 1.321 0.396 1.00 0.00 N ATOM 359 NH2 ARG A 28 8.453 -0.047 -1.295 1.00 0.00 N ATOM 0 H ARG A 28 3.787 4.596 -1.435 1.00 0.00 H new ATOM 0 HA ARG A 28 5.079 3.925 1.103 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.916 2.958 -0.985 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.145 4.558 -1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.769 5.048 0.213 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.612 3.379 0.724 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.539 4.287 -2.029 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.596 3.758 -0.735 1.00 0.00 H new ATOM 0 HE ARG A 28 8.120 2.073 -2.553 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.371 2.255 0.757 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.359 0.502 0.975 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.089 -0.172 -2.240 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.639 -0.860 -0.708 1.00 0.00 H new ATOM 373 N ASN A 29 5.355 6.279 1.859 1.00 0.00 N ATOM 374 CA ASN A 29 5.600 7.631 2.360 1.00 0.00 C ATOM 375 C ASN A 29 4.627 8.611 1.716 1.00 0.00 C ATOM 376 O ASN A 29 4.947 9.778 1.500 1.00 0.00 O ATOM 377 CB ASN A 29 7.046 8.079 2.096 1.00 0.00 C ATOM 378 CG ASN A 29 8.074 7.180 2.754 1.00 0.00 C ATOM 379 OD1 ASN A 29 7.986 6.876 3.939 1.00 0.00 O ATOM 380 ND2 ASN A 29 9.071 6.762 1.988 1.00 0.00 N ATOM 0 H ASN A 29 5.154 5.595 2.589 1.00 0.00 H new ATOM 0 HA ASN A 29 5.445 7.619 3.439 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.224 8.099 1.021 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.177 9.098 2.460 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.800 6.166 2.380 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.110 7.036 1.006 1.00 0.00 H new TER 387 ASN A 29