USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 188 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl -143:sc= -0.0693 (180deg=-0.687) USER MOD Single : A 5 ASN : amide:sc= -0.876 K(o=-0.88,f=-3.7!) USER MOD Single : A 7 ASN : amide:sc= -0.162 X(o=-0.16,f=-0.018) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.788 -16.149 -2.061 1.00 0.00 N ATOM 2 CA GLY A 1 10.581 -15.487 -1.490 1.00 0.00 C ATOM 3 C GLY A 1 10.536 -14.034 -1.947 1.00 0.00 C ATOM 4 O GLY A 1 11.080 -13.148 -1.288 1.00 0.00 O ATOM 0 H1 GLY A 1 11.820 -17.141 -1.750 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.745 -16.113 -3.099 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.643 -15.656 -1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.680 -16.009 -1.812 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.606 -15.537 -0.401 1.00 0.00 H new ATOM 10 N ALA A 2 9.885 -13.796 -3.082 1.00 0.00 N ATOM 11 CA ALA A 2 9.778 -12.443 -3.618 1.00 0.00 C ATOM 12 C ALA A 2 8.994 -11.549 -2.662 1.00 0.00 C ATOM 13 O ALA A 2 8.037 -11.993 -2.026 1.00 0.00 O ATOM 14 CB ALA A 2 9.081 -12.476 -4.979 1.00 0.00 C ATOM 0 H ALA A 2 9.428 -14.514 -3.643 1.00 0.00 H new ATOM 0 HA ALA A 2 10.783 -12.036 -3.735 1.00 0.00 H new ATOM 0 HB1 ALA A 2 9.004 -11.463 -5.373 1.00 0.00 H new ATOM 0 HB2 ALA A 2 9.659 -13.091 -5.669 1.00 0.00 H new ATOM 0 HB3 ALA A 2 8.082 -12.898 -4.866 1.00 0.00 H new ATOM 20 N MET A 3 9.405 -10.289 -2.566 1.00 0.00 N ATOM 21 CA MET A 3 8.734 -9.342 -1.682 1.00 0.00 C ATOM 22 C MET A 3 8.894 -7.915 -2.197 1.00 0.00 C ATOM 23 O MET A 3 9.791 -7.626 -2.989 1.00 0.00 O ATOM 24 CB MET A 3 9.315 -9.445 -0.271 1.00 0.00 C ATOM 25 CG MET A 3 10.789 -9.038 -0.293 1.00 0.00 C ATOM 26 SD MET A 3 11.486 -9.198 1.370 1.00 0.00 S ATOM 27 CE MET A 3 10.665 -7.760 2.102 1.00 0.00 C ATOM 0 H MET A 3 10.193 -9.902 -3.085 1.00 0.00 H new ATOM 0 HA MET A 3 7.672 -9.588 -1.658 1.00 0.00 H new ATOM 0 HB2 MET A 3 8.759 -8.800 0.410 1.00 0.00 H new ATOM 0 HB3 MET A 3 9.214 -10.464 0.101 1.00 0.00 H new ATOM 0 HG2 MET A 3 11.340 -9.667 -0.992 1.00 0.00 H new ATOM 0 HG3 MET A 3 10.888 -8.010 -0.643 1.00 0.00 H new ATOM 0 HE1 MET A 3 11.343 -7.271 2.801 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.388 -7.059 1.314 1.00 0.00 H new ATOM 0 HE3 MET A 3 9.769 -8.083 2.632 1.00 0.00 H new ATOM 37 N GLY A 4 8.018 -7.028 -1.737 1.00 0.00 N ATOM 38 CA GLY A 4 8.067 -5.631 -2.152 1.00 0.00 C ATOM 39 C GLY A 4 6.956 -4.829 -1.481 1.00 0.00 C ATOM 40 O GLY A 4 6.207 -5.359 -0.661 1.00 0.00 O ATOM 0 H GLY A 4 7.270 -7.250 -1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.036 -5.204 -1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.967 -5.565 -3.235 1.00 0.00 H new ATOM 44 N ASN A 5 6.853 -3.552 -1.831 1.00 0.00 N ATOM 45 CA ASN A 5 5.825 -2.695 -1.251 1.00 0.00 C ATOM 46 C ASN A 5 5.503 -1.523 -2.174 1.00 0.00 C ATOM 47 O ASN A 5 6.153 -1.334 -3.202 1.00 0.00 O ATOM 48 CB ASN A 5 6.291 -2.173 0.112 1.00 0.00 C ATOM 49 CG ASN A 5 7.590 -1.383 -0.035 1.00 0.00 C ATOM 50 OD1 ASN A 5 7.983 -1.029 -1.147 1.00 0.00 O ATOM 51 ND2 ASN A 5 8.282 -1.086 1.030 1.00 0.00 N ATOM 0 H ASN A 5 7.462 -3.090 -2.507 1.00 0.00 H new ATOM 0 HA ASN A 5 4.919 -3.287 -1.123 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.520 -1.538 0.548 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.441 -3.008 0.796 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.151 -0.559 0.943 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.954 -1.381 1.950 1.00 0.00 H new ATOM 58 N VAL A 6 4.496 -0.741 -1.798 1.00 0.00 N ATOM 59 CA VAL A 6 4.097 0.410 -2.598 1.00 0.00 C ATOM 60 C VAL A 6 4.032 1.657 -1.728 1.00 0.00 C ATOM 61 O VAL A 6 3.532 1.632 -0.609 1.00 0.00 O ATOM 62 CB VAL A 6 2.732 0.176 -3.239 1.00 0.00 C ATOM 63 CG1 VAL A 6 2.377 1.372 -4.124 1.00 0.00 C ATOM 64 CG2 VAL A 6 2.766 -1.104 -4.080 1.00 0.00 C ATOM 0 H VAL A 6 3.945 -0.882 -0.951 1.00 0.00 H new ATOM 0 HA VAL A 6 4.840 0.549 -3.383 1.00 0.00 H new ATOM 0 HB VAL A 6 1.978 0.066 -2.460 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.402 1.208 -4.584 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.344 2.277 -3.517 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.131 1.485 -4.903 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.789 -1.266 -4.535 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.519 -1.006 -4.862 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.014 -1.952 -3.442 1.00 0.00 H new ATOM 74 N ASN A 7 4.545 2.753 -2.239 1.00 0.00 N ATOM 75 CA ASN A 7 4.527 3.992 -1.485 1.00 0.00 C ATOM 76 C ASN A 7 3.486 4.954 -2.034 1.00 0.00 C ATOM 77 O ASN A 7 3.739 5.679 -2.997 1.00 0.00 O ATOM 78 CB ASN A 7 5.905 4.636 -1.523 1.00 0.00 C ATOM 79 CG ASN A 7 5.837 6.047 -0.960 1.00 0.00 C ATOM 80 OD1 ASN A 7 5.717 6.232 0.251 1.00 0.00 O ATOM 81 ND2 ASN A 7 5.886 7.060 -1.779 1.00 0.00 N ATOM 0 H ASN A 7 4.975 2.816 -3.162 1.00 0.00 H new ATOM 0 HA ASN A 7 4.261 3.762 -0.453 1.00 0.00 H new ATOM 0 HB2 ASN A 7 6.610 4.039 -0.945 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.275 4.662 -2.548 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.825 8.012 -1.417 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.986 6.901 -2.782 1.00 0.00 H new ATOM 88 N CYS A 8 2.321 4.977 -1.396 1.00 0.00 N ATOM 89 CA CYS A 8 1.263 5.880 -1.813 1.00 0.00 C ATOM 90 C CYS A 8 1.550 7.252 -1.219 1.00 0.00 C ATOM 91 O CYS A 8 2.174 7.355 -0.163 1.00 0.00 O ATOM 92 CB CYS A 8 -0.112 5.367 -1.356 1.00 0.00 C ATOM 93 SG CYS A 8 -1.401 6.341 -2.175 1.00 0.00 S ATOM 0 H CYS A 8 2.090 4.386 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 8 1.238 5.941 -2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.222 4.311 -1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.206 5.452 -0.273 1.00 0.00 H new ATOM 98 N GLY A 9 1.133 8.307 -1.902 1.00 0.00 N ATOM 99 CA GLY A 9 1.406 9.651 -1.412 1.00 0.00 C ATOM 100 C GLY A 9 0.815 9.856 -0.023 1.00 0.00 C ATOM 101 O GLY A 9 1.445 10.464 0.842 1.00 0.00 O ATOM 0 H GLY A 9 0.615 8.263 -2.779 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.483 9.819 -1.382 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.988 10.385 -2.101 1.00 0.00 H new ATOM 105 N GLY A 10 -0.394 9.352 0.189 1.00 0.00 N ATOM 106 CA GLY A 10 -1.046 9.496 1.483 1.00 0.00 C ATOM 107 C GLY A 10 -0.379 8.638 2.561 1.00 0.00 C ATOM 108 O GLY A 10 -0.196 9.087 3.692 1.00 0.00 O ATOM 0 H GLY A 10 -0.937 8.846 -0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.022 10.543 1.786 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.095 9.214 1.393 1.00 0.00 H new ATOM 112 N VAL A 11 -0.037 7.397 2.212 1.00 0.00 N ATOM 113 CA VAL A 11 0.582 6.491 3.180 1.00 0.00 C ATOM 114 C VAL A 11 1.473 5.450 2.518 1.00 0.00 C ATOM 115 O VAL A 11 1.282 5.103 1.356 1.00 0.00 O ATOM 116 CB VAL A 11 -0.501 5.710 3.919 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.014 6.502 5.118 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.662 5.442 2.961 1.00 0.00 C ATOM 0 H VAL A 11 -0.175 7.001 1.282 1.00 0.00 H new ATOM 0 HA VAL A 11 1.176 7.117 3.845 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.077 4.771 4.276 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.785 5.927 5.631 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.190 6.697 5.805 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.434 7.448 4.776 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.441 4.884 3.481 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.068 6.390 2.608 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.305 4.861 2.111 1.00 0.00 H new ATOM 128 N PRO A 12 2.377 4.866 3.262 1.00 0.00 N ATOM 129 CA PRO A 12 3.209 3.766 2.745 1.00 0.00 C ATOM 130 C PRO A 12 2.377 2.497 2.853 1.00 0.00 C ATOM 131 O PRO A 12 1.882 2.172 3.932 1.00 0.00 O ATOM 132 CB PRO A 12 4.405 3.747 3.691 1.00 0.00 C ATOM 133 CG PRO A 12 3.864 4.237 4.994 1.00 0.00 C ATOM 134 CD PRO A 12 2.701 5.179 4.662 1.00 0.00 C ATOM 0 HA PRO A 12 3.534 3.865 1.709 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.819 2.743 3.786 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.207 4.390 3.328 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.524 3.404 5.609 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.635 4.759 5.561 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.848 5.006 5.317 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.987 6.224 4.781 1.00 0.00 H new ATOM 142 N CYS A 13 2.171 1.818 1.744 1.00 0.00 N ATOM 143 CA CYS A 13 1.324 0.628 1.766 1.00 0.00 C ATOM 144 C CYS A 13 1.934 -0.514 0.955 1.00 0.00 C ATOM 145 O CYS A 13 2.222 -0.367 -0.228 1.00 0.00 O ATOM 146 CB CYS A 13 -0.051 1.007 1.205 1.00 0.00 C ATOM 147 SG CYS A 13 -1.212 -0.351 1.485 1.00 0.00 S ATOM 0 H CYS A 13 2.564 2.056 0.833 1.00 0.00 H new ATOM 0 HA CYS A 13 1.232 0.274 2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.414 1.915 1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.026 1.220 0.139 1.00 0.00 H new ATOM 152 N LYS A 14 2.121 -1.663 1.594 1.00 0.00 N ATOM 153 CA LYS A 14 2.700 -2.809 0.905 1.00 0.00 C ATOM 154 C LYS A 14 1.856 -3.189 -0.307 1.00 0.00 C ATOM 155 O LYS A 14 2.381 -3.384 -1.402 1.00 0.00 O ATOM 156 CB LYS A 14 2.786 -3.999 1.863 1.00 0.00 C ATOM 157 CG LYS A 14 3.407 -5.194 1.139 1.00 0.00 C ATOM 158 CD LYS A 14 3.521 -6.373 2.106 1.00 0.00 C ATOM 159 CE LYS A 14 4.137 -7.570 1.380 1.00 0.00 C ATOM 160 NZ LYS A 14 4.258 -8.716 2.325 1.00 0.00 N ATOM 0 H LYS A 14 1.884 -1.825 2.573 1.00 0.00 H new ATOM 0 HA LYS A 14 3.700 -2.540 0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.387 -3.736 2.734 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.792 -4.258 2.228 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.794 -5.471 0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.392 -4.928 0.755 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.137 -6.097 2.962 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.537 -6.636 2.493 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.517 -7.851 0.529 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.118 -7.304 0.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.677 -9.530 1.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.866 -8.445 3.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.315 -8.974 2.680 1.00 0.00 H new ATOM 174 N PHE A 15 0.547 -3.280 -0.109 1.00 0.00 N ATOM 175 CA PHE A 15 -0.352 -3.621 -1.203 1.00 0.00 C ATOM 176 C PHE A 15 -1.805 -3.428 -0.786 1.00 0.00 C ATOM 177 O PHE A 15 -2.221 -3.882 0.281 1.00 0.00 O ATOM 178 CB PHE A 15 -0.123 -5.067 -1.641 1.00 0.00 C ATOM 179 CG PHE A 15 -1.111 -5.425 -2.726 1.00 0.00 C ATOM 180 CD1 PHE A 15 -0.893 -4.988 -4.037 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.245 -6.189 -2.422 1.00 0.00 C ATOM 182 CE1 PHE A 15 -1.807 -5.314 -5.045 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.158 -6.517 -3.430 1.00 0.00 C ATOM 184 CZ PHE A 15 -2.940 -6.077 -4.743 1.00 0.00 C ATOM 0 H PHE A 15 0.088 -3.124 0.789 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.140 -2.957 -2.041 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.896 -5.191 -2.007 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.240 -5.739 -0.791 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.019 -4.399 -4.271 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.414 -6.525 -1.410 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.638 -4.976 -6.057 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.031 -7.109 -3.197 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.646 -6.327 -5.521 1.00 0.00 H new ATOM 194 N GLY A 16 -2.575 -2.752 -1.632 1.00 0.00 N ATOM 195 CA GLY A 16 -3.981 -2.506 -1.336 1.00 0.00 C ATOM 196 C GLY A 16 -4.507 -1.324 -2.141 1.00 0.00 C ATOM 197 O GLY A 16 -3.876 -0.888 -3.104 1.00 0.00 O ATOM 0 H GLY A 16 -2.253 -2.368 -2.520 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.566 -3.397 -1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.104 -2.309 -0.271 1.00 0.00 H new ATOM 201 N CYS A 17 -5.661 -0.807 -1.737 1.00 0.00 N ATOM 202 CA CYS A 17 -6.256 0.330 -2.427 1.00 0.00 C ATOM 203 C CYS A 17 -5.918 1.617 -1.686 1.00 0.00 C ATOM 204 O CYS A 17 -6.134 1.718 -0.480 1.00 0.00 O ATOM 205 CB CYS A 17 -7.776 0.165 -2.485 1.00 0.00 C ATOM 206 SG CYS A 17 -8.188 -1.378 -3.335 1.00 0.00 S ATOM 0 H CYS A 17 -6.199 -1.153 -0.943 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.857 0.377 -3.440 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.190 0.158 -1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.224 1.010 -3.007 1.00 0.00 H new ATOM 211 N CYS A 18 -5.383 2.600 -2.401 1.00 0.00 N ATOM 212 CA CYS A 18 -5.025 3.863 -1.770 1.00 0.00 C ATOM 213 C CYS A 18 -6.037 4.946 -2.132 1.00 0.00 C ATOM 214 O CYS A 18 -6.069 5.427 -3.265 1.00 0.00 O ATOM 215 CB CYS A 18 -3.626 4.293 -2.216 1.00 0.00 C ATOM 216 SG CYS A 18 -3.123 5.765 -1.291 1.00 0.00 S ATOM 0 H CYS A 18 -5.190 2.549 -3.401 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.031 3.724 -0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.915 3.484 -2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.622 4.504 -3.285 1.00 0.00 H new ATOM 221 N ARG A 19 -6.856 5.325 -1.159 1.00 0.00 N ATOM 222 CA ARG A 19 -7.867 6.355 -1.370 1.00 0.00 C ATOM 223 C ARG A 19 -7.968 7.252 -0.142 1.00 0.00 C ATOM 224 O ARG A 19 -7.674 6.824 0.972 1.00 0.00 O ATOM 225 CB ARG A 19 -9.226 5.709 -1.645 1.00 0.00 C ATOM 226 CG ARG A 19 -9.152 4.885 -2.933 1.00 0.00 C ATOM 227 CD ARG A 19 -10.481 4.161 -3.148 1.00 0.00 C ATOM 228 NE ARG A 19 -11.549 5.126 -3.393 1.00 0.00 N ATOM 229 CZ ARG A 19 -12.828 4.753 -3.469 1.00 0.00 C ATOM 230 NH1 ARG A 19 -13.170 3.497 -3.326 1.00 0.00 N ATOM 231 NH2 ARG A 19 -13.750 5.650 -3.691 1.00 0.00 N ATOM 0 H ARG A 19 -6.841 4.935 -0.216 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.575 6.958 -2.230 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.512 5.071 -0.809 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.993 6.478 -1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.937 5.534 -3.782 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.338 4.163 -2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.398 3.477 -3.993 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.720 3.558 -2.272 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.311 6.111 -3.509 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.455 2.790 -3.154 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.151 3.226 -3.386 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.491 6.630 -3.805 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.729 5.371 -3.750 1.00 0.00 H new ATOM 245 N GLU A 20 -8.389 8.495 -0.344 1.00 0.00 N ATOM 246 CA GLU A 20 -8.528 9.431 0.767 1.00 0.00 C ATOM 247 C GLU A 20 -7.237 9.492 1.583 1.00 0.00 C ATOM 248 O GLU A 20 -7.269 9.575 2.812 1.00 0.00 O ATOM 249 CB GLU A 20 -9.688 9.000 1.665 1.00 0.00 C ATOM 250 CG GLU A 20 -11.011 9.211 0.925 1.00 0.00 C ATOM 251 CD GLU A 20 -12.159 8.593 1.716 1.00 0.00 C ATOM 252 OE1 GLU A 20 -11.882 7.807 2.608 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.297 8.914 1.420 1.00 0.00 O ATOM 0 H GLU A 20 -8.638 8.876 -1.257 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.731 10.423 0.363 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.577 7.952 1.942 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.680 9.577 2.590 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.190 10.277 0.782 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.958 8.760 -0.066 1.00 0.00 H new ATOM 260 N ASP A 21 -6.111 9.458 0.884 1.00 0.00 N ATOM 261 CA ASP A 21 -4.800 9.518 1.528 1.00 0.00 C ATOM 262 C ASP A 21 -4.612 8.380 2.534 1.00 0.00 C ATOM 263 O ASP A 21 -3.819 8.497 3.469 1.00 0.00 O ATOM 264 CB ASP A 21 -4.633 10.860 2.243 1.00 0.00 C ATOM 265 CG ASP A 21 -4.517 11.985 1.220 1.00 0.00 C ATOM 266 OD1 ASP A 21 -4.291 11.684 0.061 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.657 13.133 1.613 1.00 0.00 O ATOM 0 H ASP A 21 -6.076 9.389 -0.133 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.044 9.413 0.750 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.485 11.040 2.899 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.744 10.837 2.873 1.00 0.00 H new ATOM 272 N ARG A 22 -5.327 7.280 2.331 1.00 0.00 N ATOM 273 CA ARG A 22 -5.211 6.127 3.220 1.00 0.00 C ATOM 274 C ARG A 22 -5.229 4.833 2.411 1.00 0.00 C ATOM 275 O ARG A 22 -5.890 4.751 1.378 1.00 0.00 O ATOM 276 CB ARG A 22 -6.353 6.125 4.238 1.00 0.00 C ATOM 277 CG ARG A 22 -6.218 7.343 5.155 1.00 0.00 C ATOM 278 CD ARG A 22 -7.449 7.448 6.056 1.00 0.00 C ATOM 279 NE ARG A 22 -8.632 7.749 5.257 1.00 0.00 N ATOM 280 CZ ARG A 22 -9.849 7.817 5.801 1.00 0.00 C ATOM 281 NH1 ARG A 22 -10.023 7.618 7.084 1.00 0.00 N ATOM 282 NH2 ARG A 22 -10.878 8.086 5.045 1.00 0.00 N ATOM 0 H ARG A 22 -5.989 7.161 1.565 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.264 6.195 3.755 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.314 6.148 3.724 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.329 5.208 4.827 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.317 7.255 5.762 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.113 8.249 4.559 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.594 6.513 6.597 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.297 8.227 6.803 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.526 7.912 4.256 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.223 7.408 7.681 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.959 7.673 7.486 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.749 8.243 4.045 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.811 8.140 5.454 1.00 0.00 H new ATOM 296 N CYS A 23 -4.505 3.822 2.884 1.00 0.00 N ATOM 297 CA CYS A 23 -4.460 2.546 2.178 1.00 0.00 C ATOM 298 C CYS A 23 -5.265 1.482 2.918 1.00 0.00 C ATOM 299 O CYS A 23 -5.041 1.225 4.100 1.00 0.00 O ATOM 300 CB CYS A 23 -3.013 2.065 2.016 1.00 0.00 C ATOM 301 SG CYS A 23 -3.031 0.467 1.156 1.00 0.00 S ATOM 0 H CYS A 23 -3.950 3.860 3.739 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.900 2.702 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.433 2.794 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.535 1.965 2.991 1.00 0.00 H new ATOM 306 N ARG A 24 -6.201 0.863 2.204 1.00 0.00 N ATOM 307 CA ARG A 24 -7.038 -0.177 2.788 1.00 0.00 C ATOM 308 C ARG A 24 -6.789 -1.511 2.095 1.00 0.00 C ATOM 309 O ARG A 24 -6.738 -1.582 0.866 1.00 0.00 O ATOM 310 CB ARG A 24 -8.516 0.178 2.633 1.00 0.00 C ATOM 311 CG ARG A 24 -9.356 -0.821 3.422 1.00 0.00 C ATOM 312 CD ARG A 24 -10.833 -0.579 3.131 1.00 0.00 C ATOM 313 NE ARG A 24 -11.648 -1.371 4.038 1.00 0.00 N ATOM 314 CZ ARG A 24 -12.982 -1.356 3.985 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.609 -0.615 3.107 1.00 0.00 N ATOM 316 NH2 ARG A 24 -13.667 -2.089 4.819 1.00 0.00 N ATOM 0 H ARG A 24 -6.398 1.064 1.223 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.784 -0.255 3.845 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.699 1.190 2.993 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.799 0.158 1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.082 -1.840 3.149 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.162 -0.714 4.489 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.067 0.479 3.246 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.058 -0.845 2.098 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.187 -1.955 4.735 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.078 -0.040 2.453 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.629 -0.613 3.077 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.183 -2.668 5.505 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.686 -2.083 4.785 1.00 0.00 H new ATOM 330 N GLU A 25 -6.653 -2.570 2.883 1.00 0.00 N ATOM 331 CA GLU A 25 -6.432 -3.894 2.317 1.00 0.00 C ATOM 332 C GLU A 25 -7.538 -4.842 2.766 1.00 0.00 C ATOM 333 O GLU A 25 -7.321 -5.696 3.624 1.00 0.00 O ATOM 334 CB GLU A 25 -5.071 -4.435 2.760 1.00 0.00 C ATOM 335 CG GLU A 25 -4.804 -5.773 2.069 1.00 0.00 C ATOM 336 CD GLU A 25 -3.424 -6.295 2.456 1.00 0.00 C ATOM 337 OE1 GLU A 25 -2.747 -5.616 3.212 1.00 0.00 O ATOM 338 OE2 GLU A 25 -3.066 -7.366 1.993 1.00 0.00 O ATOM 0 H GLU A 25 -6.691 -2.540 3.902 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.446 -3.820 1.230 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.286 -3.722 2.510 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.053 -4.563 3.842 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.568 -6.497 2.353 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -4.866 -5.652 0.988 1.00 0.00 H new ATOM 345 N ILE A 26 -8.714 -4.679 2.160 1.00 0.00 N ATOM 346 CA ILE A 26 -9.878 -5.511 2.470 1.00 0.00 C ATOM 347 C ILE A 26 -11.125 -4.956 1.785 1.00 0.00 C ATOM 348 O ILE A 26 -11.325 -3.741 1.725 1.00 0.00 O ATOM 349 CB ILE A 26 -10.127 -5.576 3.981 1.00 0.00 C ATOM 350 CG1 ILE A 26 -11.458 -6.286 4.244 1.00 0.00 C ATOM 351 CG2 ILE A 26 -10.183 -4.162 4.561 1.00 0.00 C ATOM 352 CD1 ILE A 26 -11.570 -6.625 5.732 1.00 0.00 C ATOM 0 H ILE A 26 -8.887 -3.972 1.445 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.670 -6.516 2.102 1.00 0.00 H new ATOM 0 HB ILE A 26 -9.315 -6.126 4.456 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -12.289 -5.648 3.942 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -11.521 -7.196 3.647 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.360 -4.216 5.635 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.237 -3.654 4.374 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.992 -3.606 4.087 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -12.517 -7.130 5.920 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.747 -7.279 6.019 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -11.526 -5.707 6.319 1.00 0.00 H new ATOM 364 N ASP A 27 -11.961 -5.853 1.282 1.00 0.00 N ATOM 365 CA ASP A 27 -13.194 -5.454 0.612 1.00 0.00 C ATOM 366 C ASP A 27 -12.928 -4.433 -0.492 1.00 0.00 C ATOM 367 O ASP A 27 -13.698 -3.490 -0.673 1.00 0.00 O ATOM 368 CB ASP A 27 -14.164 -4.855 1.632 1.00 0.00 C ATOM 369 CG ASP A 27 -15.556 -4.735 1.021 1.00 0.00 C ATOM 370 OD1 ASP A 27 -15.679 -4.958 -0.172 1.00 0.00 O ATOM 371 OD2 ASP A 27 -16.480 -4.423 1.754 1.00 0.00 O ATOM 0 H ASP A 27 -11.810 -6.861 1.324 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.629 -6.343 0.156 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -14.202 -5.483 2.522 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.811 -3.874 1.949 1.00 0.00 H new ATOM 376 N CYS A 28 -11.845 -4.630 -1.237 1.00 0.00 N ATOM 377 CA CYS A 28 -11.509 -3.721 -2.327 1.00 0.00 C ATOM 378 C CYS A 28 -10.928 -4.493 -3.507 1.00 0.00 C ATOM 379 O CYS A 28 -10.010 -5.299 -3.342 1.00 0.00 O ATOM 380 CB CYS A 28 -10.501 -2.671 -1.856 1.00 0.00 C ATOM 381 SG CYS A 28 -10.200 -1.491 -3.198 1.00 0.00 S ATOM 0 H CYS A 28 -11.191 -5.402 -1.108 1.00 0.00 H new ATOM 0 HA CYS A 28 -12.424 -3.220 -2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -10.883 -2.151 -0.977 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.568 -3.151 -1.562 1.00 0.00 H new ATOM 386 N ASP A 29 -11.467 -4.246 -4.696 1.00 0.00 N ATOM 387 CA ASP A 29 -10.995 -4.927 -5.896 1.00 0.00 C ATOM 388 C ASP A 29 -10.563 -3.915 -6.952 1.00 0.00 C ATOM 389 O ASP A 29 -10.122 -2.844 -6.573 1.00 0.00 O ATOM 390 CB ASP A 29 -12.103 -5.818 -6.460 1.00 0.00 C ATOM 391 CG ASP A 29 -12.292 -7.039 -5.567 1.00 0.00 C ATOM 392 OD1 ASP A 29 -11.437 -7.272 -4.727 1.00 0.00 O ATOM 393 OD2 ASP A 29 -13.289 -7.722 -5.734 1.00 0.00 O ATOM 394 OXT ASP A 29 -10.679 -4.229 -8.126 1.00 0.00 O ATOM 0 H ASP A 29 -12.226 -3.584 -4.854 1.00 0.00 H new ATOM 0 HA ASP A 29 -10.136 -5.542 -5.628 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -13.035 -5.257 -6.525 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -11.849 -6.133 -7.472 1.00 0.00 H new TER 399 ASP A 29