USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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+ -171:sc= 0 (180deg=-0.063) USER MOD Single : A 3 MET CE :methyl -150:sc= -0.0412 (180deg=-0.578) USER MOD Single : A 5 ASN : amide:sc= -0.852 K(o=-0.85,f=-4.5!) USER MOD Single : A 7 ASN : amide:sc= -0.606 K(o=-0.61,f=-2) USER MOD Single : A 14 LYS NZ :NH3+ -160:sc= -0.0721 (180deg=-0.521) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.957 -10.622 -7.668 1.00 0.00 N ATOM 2 CA GLY A 1 14.806 -9.907 -6.671 1.00 0.00 C ATOM 3 C GLY A 1 14.051 -8.703 -6.124 1.00 0.00 C ATOM 4 O GLY A 1 14.062 -8.446 -4.919 1.00 0.00 O ATOM 0 H1 GLY A 1 14.408 -11.523 -7.926 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.021 -10.809 -7.256 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.849 -10.033 -8.518 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.074 -10.581 -5.857 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.737 -9.584 -7.137 1.00 0.00 H new ATOM 10 N ALA A 2 13.401 -7.962 -7.014 1.00 0.00 N ATOM 11 CA ALA A 2 12.648 -6.782 -6.605 1.00 0.00 C ATOM 12 C ALA A 2 11.466 -7.169 -5.722 1.00 0.00 C ATOM 13 O ALA A 2 10.823 -8.197 -5.941 1.00 0.00 O ATOM 14 CB ALA A 2 12.147 -6.024 -7.835 1.00 0.00 C ATOM 0 H ALA A 2 13.380 -8.155 -8.015 1.00 0.00 H new ATOM 0 HA ALA A 2 13.314 -6.138 -6.030 1.00 0.00 H new ATOM 0 HB1 ALA A 2 11.586 -5.145 -7.517 1.00 0.00 H new ATOM 0 HB2 ALA A 2 12.997 -5.712 -8.442 1.00 0.00 H new ATOM 0 HB3 ALA A 2 11.500 -6.674 -8.424 1.00 0.00 H new ATOM 20 N MET A 3 11.187 -6.337 -4.723 1.00 0.00 N ATOM 21 CA MET A 3 10.082 -6.596 -3.809 1.00 0.00 C ATOM 22 C MET A 3 8.753 -6.584 -4.556 1.00 0.00 C ATOM 23 O MET A 3 7.872 -7.401 -4.289 1.00 0.00 O ATOM 24 CB MET A 3 10.064 -5.532 -2.707 1.00 0.00 C ATOM 25 CG MET A 3 11.269 -5.731 -1.786 1.00 0.00 C ATOM 26 SD MET A 3 11.124 -4.626 -0.360 1.00 0.00 S ATOM 27 CE MET A 3 11.498 -3.085 -1.234 1.00 0.00 C ATOM 0 H MET A 3 11.708 -5.482 -4.527 1.00 0.00 H new ATOM 0 HA MET A 3 10.222 -7.581 -3.364 1.00 0.00 H new ATOM 0 HB2 MET A 3 10.091 -4.536 -3.148 1.00 0.00 H new ATOM 0 HB3 MET A 3 9.139 -5.602 -2.134 1.00 0.00 H new ATOM 0 HG2 MET A 3 11.319 -6.768 -1.453 1.00 0.00 H new ATOM 0 HG3 MET A 3 12.192 -5.525 -2.327 1.00 0.00 H new ATOM 0 HE1 MET A 3 11.978 -2.386 -0.549 1.00 0.00 H new ATOM 0 HE2 MET A 3 12.167 -3.293 -2.069 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.574 -2.647 -1.611 1.00 0.00 H new ATOM 37 N GLY A 4 8.615 -5.656 -5.497 1.00 0.00 N ATOM 38 CA GLY A 4 7.388 -5.553 -6.276 1.00 0.00 C ATOM 39 C GLY A 4 6.272 -4.885 -5.475 1.00 0.00 C ATOM 40 O GLY A 4 5.100 -4.985 -5.832 1.00 0.00 O ATOM 0 H GLY A 4 9.331 -4.970 -5.737 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.579 -4.981 -7.184 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.069 -6.548 -6.588 1.00 0.00 H new ATOM 44 N ASN A 5 6.642 -4.211 -4.388 1.00 0.00 N ATOM 45 CA ASN A 5 5.657 -3.540 -3.549 1.00 0.00 C ATOM 46 C ASN A 5 5.310 -2.165 -4.109 1.00 0.00 C ATOM 47 O ASN A 5 5.881 -1.723 -5.105 1.00 0.00 O ATOM 48 CB ASN A 5 6.206 -3.392 -2.131 1.00 0.00 C ATOM 49 CG ASN A 5 7.375 -2.412 -2.119 1.00 0.00 C ATOM 50 OD1 ASN A 5 7.883 -2.035 -3.175 1.00 0.00 O ATOM 51 ND2 ASN A 5 7.835 -1.976 -0.979 1.00 0.00 N ATOM 0 H ASN A 5 7.607 -4.116 -4.071 1.00 0.00 H new ATOM 0 HA ASN A 5 4.750 -4.145 -3.532 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.420 -3.040 -1.464 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.531 -4.362 -1.756 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.617 -1.321 -0.961 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.413 -2.290 -0.105 1.00 0.00 H new ATOM 58 N VAL A 6 4.370 -1.495 -3.455 1.00 0.00 N ATOM 59 CA VAL A 6 3.941 -0.169 -3.881 1.00 0.00 C ATOM 60 C VAL A 6 3.724 0.719 -2.658 1.00 0.00 C ATOM 61 O VAL A 6 3.545 0.215 -1.557 1.00 0.00 O ATOM 62 CB VAL A 6 2.646 -0.287 -4.699 1.00 0.00 C ATOM 63 CG1 VAL A 6 1.539 -0.919 -3.845 1.00 0.00 C ATOM 64 CG2 VAL A 6 2.198 1.100 -5.165 1.00 0.00 C ATOM 0 H VAL A 6 3.890 -1.848 -2.627 1.00 0.00 H new ATOM 0 HA VAL A 6 4.711 0.283 -4.506 1.00 0.00 H new ATOM 0 HB VAL A 6 2.835 -0.919 -5.567 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.625 -0.998 -4.434 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.850 -1.913 -3.523 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.354 -0.296 -2.970 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.279 1.010 -5.745 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.019 1.735 -4.297 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.976 1.544 -5.785 1.00 0.00 H new ATOM 74 N ASN A 7 3.752 2.034 -2.847 1.00 0.00 N ATOM 75 CA ASN A 7 3.545 2.956 -1.733 1.00 0.00 C ATOM 76 C ASN A 7 2.632 4.099 -2.168 1.00 0.00 C ATOM 77 O ASN A 7 2.662 4.514 -3.327 1.00 0.00 O ATOM 78 CB ASN A 7 4.886 3.513 -1.251 1.00 0.00 C ATOM 79 CG ASN A 7 5.788 2.372 -0.794 1.00 0.00 C ATOM 80 OD1 ASN A 7 5.330 1.448 -0.122 1.00 0.00 O ATOM 81 ND2 ASN A 7 7.052 2.381 -1.120 1.00 0.00 N ATOM 0 H ASN A 7 3.914 2.482 -3.749 1.00 0.00 H new ATOM 0 HA ASN A 7 3.074 2.416 -0.912 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.368 4.070 -2.054 1.00 0.00 H new ATOM 0 HB3 ASN A 7 4.725 4.212 -0.430 1.00 0.00 H new ATOM 0 HD21 ASN A 7 7.662 1.621 -0.818 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.430 3.148 -1.677 1.00 0.00 H new ATOM 88 N CYS A 8 1.824 4.611 -1.241 1.00 0.00 N ATOM 89 CA CYS A 8 0.920 5.707 -1.563 1.00 0.00 C ATOM 90 C CYS A 8 1.427 6.988 -0.904 1.00 0.00 C ATOM 91 O CYS A 8 1.942 6.957 0.212 1.00 0.00 O ATOM 92 CB CYS A 8 -0.502 5.388 -1.083 1.00 0.00 C ATOM 93 SG CYS A 8 -1.656 6.596 -1.779 1.00 0.00 S ATOM 0 H CYS A 8 1.778 4.288 -0.275 1.00 0.00 H new ATOM 0 HA CYS A 8 0.891 5.843 -2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.784 4.381 -1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.544 5.413 0.006 1.00 0.00 H new ATOM 98 N GLY A 9 1.304 8.107 -1.606 1.00 0.00 N ATOM 99 CA GLY A 9 1.781 9.378 -1.075 1.00 0.00 C ATOM 100 C GLY A 9 1.089 9.713 0.242 1.00 0.00 C ATOM 101 O GLY A 9 1.718 10.221 1.169 1.00 0.00 O ATOM 0 H GLY A 9 0.883 8.162 -2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.859 9.331 -0.922 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.596 10.171 -1.799 1.00 0.00 H new ATOM 105 N GLY A 10 -0.203 9.428 0.319 1.00 0.00 N ATOM 106 CA GLY A 10 -0.962 9.707 1.532 1.00 0.00 C ATOM 107 C GLY A 10 -0.559 8.772 2.670 1.00 0.00 C ATOM 108 O GLY A 10 -0.474 9.190 3.824 1.00 0.00 O ATOM 0 H GLY A 10 -0.745 9.008 -0.436 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.800 10.742 1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.027 9.598 1.329 1.00 0.00 H new ATOM 112 N VAL A 11 -0.327 7.501 2.346 1.00 0.00 N ATOM 113 CA VAL A 11 0.046 6.524 3.368 1.00 0.00 C ATOM 114 C VAL A 11 0.963 5.440 2.816 1.00 0.00 C ATOM 115 O VAL A 11 0.945 5.140 1.622 1.00 0.00 O ATOM 116 CB VAL A 11 -1.204 5.825 3.890 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.757 6.553 5.111 1.00 0.00 C ATOM 118 CG2 VAL A 11 -2.263 5.813 2.789 1.00 0.00 C ATOM 0 H VAL A 11 -0.389 7.127 1.399 1.00 0.00 H new ATOM 0 HA VAL A 11 0.564 7.073 4.154 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.945 4.806 4.178 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.649 6.038 5.468 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -1.004 6.565 5.899 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.013 7.577 4.839 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.161 5.315 3.154 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.506 6.837 2.506 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.879 5.278 1.920 1.00 0.00 H new ATOM 128 N PRO A 12 1.711 4.786 3.660 1.00 0.00 N ATOM 129 CA PRO A 12 2.555 3.669 3.216 1.00 0.00 C ATOM 130 C PRO A 12 1.696 2.414 3.163 1.00 0.00 C ATOM 131 O PRO A 12 1.092 2.026 4.163 1.00 0.00 O ATOM 132 CB PRO A 12 3.621 3.579 4.303 1.00 0.00 C ATOM 133 CG PRO A 12 2.944 4.057 5.547 1.00 0.00 C ATOM 134 CD PRO A 12 1.840 5.028 5.105 1.00 0.00 C ATOM 0 HA PRO A 12 2.999 3.793 2.228 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.983 2.557 4.418 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.485 4.198 4.061 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.523 3.220 6.104 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.655 4.554 6.207 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.904 4.832 5.628 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.111 6.063 5.314 1.00 0.00 H new ATOM 142 N CYS A 13 1.625 1.801 2.000 1.00 0.00 N ATOM 143 CA CYS A 13 0.810 0.605 1.839 1.00 0.00 C ATOM 144 C CYS A 13 1.423 -0.295 0.773 1.00 0.00 C ATOM 145 O CYS A 13 1.438 0.057 -0.401 1.00 0.00 O ATOM 146 CB CYS A 13 -0.611 1.017 1.438 1.00 0.00 C ATOM 147 SG CYS A 13 -1.713 -0.411 1.569 1.00 0.00 S ATOM 0 H CYS A 13 2.114 2.103 1.158 1.00 0.00 H new ATOM 0 HA CYS A 13 0.771 0.053 2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.963 1.822 2.083 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.616 1.401 0.418 1.00 0.00 H new ATOM 152 N LYS A 14 1.936 -1.447 1.197 1.00 0.00 N ATOM 153 CA LYS A 14 2.584 -2.383 0.277 1.00 0.00 C ATOM 154 C LYS A 14 1.637 -2.860 -0.817 1.00 0.00 C ATOM 155 O LYS A 14 2.046 -2.993 -1.970 1.00 0.00 O ATOM 156 CB LYS A 14 3.104 -3.591 1.058 1.00 0.00 C ATOM 157 CG LYS A 14 4.283 -3.163 1.935 1.00 0.00 C ATOM 158 CD LYS A 14 4.793 -4.365 2.731 1.00 0.00 C ATOM 159 CE LYS A 14 5.950 -3.930 3.632 1.00 0.00 C ATOM 160 NZ LYS A 14 7.081 -3.445 2.792 1.00 0.00 N ATOM 0 H LYS A 14 1.917 -1.756 2.169 1.00 0.00 H new ATOM 0 HA LYS A 14 3.409 -1.855 -0.202 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.309 -4.007 1.677 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.416 -4.376 0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.083 -2.759 1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.974 -2.369 2.614 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.987 -4.783 3.334 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.123 -5.150 2.051 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.621 -3.141 4.308 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.276 -4.765 4.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.961 -3.471 3.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.179 -4.056 1.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.893 -2.469 2.487 1.00 0.00 H new ATOM 174 N PHE A 15 0.384 -3.122 -0.462 1.00 0.00 N ATOM 175 CA PHE A 15 -0.586 -3.586 -1.447 1.00 0.00 C ATOM 176 C PHE A 15 -2.009 -3.279 -0.997 1.00 0.00 C ATOM 177 O PHE A 15 -2.375 -3.536 0.150 1.00 0.00 O ATOM 178 CB PHE A 15 -0.428 -5.089 -1.668 1.00 0.00 C ATOM 179 CG PHE A 15 -1.452 -5.556 -2.674 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.262 -5.292 -4.035 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.590 -6.252 -2.248 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.208 -5.723 -4.971 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.538 -6.683 -3.185 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.347 -6.418 -4.546 1.00 0.00 C ATOM 0 H PHE A 15 0.020 -3.023 0.486 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.399 -3.060 -2.383 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.577 -5.312 -2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.557 -5.622 -0.726 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.384 -4.755 -4.363 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.737 -6.456 -1.198 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.060 -5.520 -6.021 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.416 -7.220 -2.857 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.078 -6.750 -5.268 1.00 0.00 H new ATOM 194 N GLY A 16 -2.808 -2.733 -1.907 1.00 0.00 N ATOM 195 CA GLY A 16 -4.194 -2.402 -1.592 1.00 0.00 C ATOM 196 C GLY A 16 -4.652 -1.183 -2.382 1.00 0.00 C ATOM 197 O GLY A 16 -3.967 -0.733 -3.301 1.00 0.00 O ATOM 0 H GLY A 16 -2.524 -2.511 -2.861 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.837 -3.252 -1.821 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.292 -2.207 -0.524 1.00 0.00 H new ATOM 201 N CYS A 17 -5.812 -0.647 -2.017 1.00 0.00 N ATOM 202 CA CYS A 17 -6.344 0.523 -2.704 1.00 0.00 C ATOM 203 C CYS A 17 -6.118 1.773 -1.863 1.00 0.00 C ATOM 204 O CYS A 17 -6.471 1.811 -0.684 1.00 0.00 O ATOM 205 CB CYS A 17 -7.840 0.340 -2.961 1.00 0.00 C ATOM 206 SG CYS A 17 -8.098 -1.113 -4.007 1.00 0.00 S ATOM 0 H CYS A 17 -6.396 -0.999 -1.258 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.826 0.637 -3.656 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.370 0.220 -2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.248 1.227 -3.445 1.00 0.00 H new ATOM 211 N CYS A 18 -5.521 2.792 -2.470 1.00 0.00 N ATOM 212 CA CYS A 18 -5.249 4.031 -1.754 1.00 0.00 C ATOM 213 C CYS A 18 -6.237 5.122 -2.159 1.00 0.00 C ATOM 214 O CYS A 18 -6.239 5.585 -3.299 1.00 0.00 O ATOM 215 CB CYS A 18 -3.819 4.493 -2.047 1.00 0.00 C ATOM 216 SG CYS A 18 -3.468 6.001 -1.111 1.00 0.00 S ATOM 0 H CYS A 18 -5.219 2.786 -3.444 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.362 3.844 -0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.110 3.711 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.697 4.678 -3.114 1.00 0.00 H new ATOM 221 N ARG A 19 -7.066 5.531 -1.205 1.00 0.00 N ATOM 222 CA ARG A 19 -8.056 6.572 -1.444 1.00 0.00 C ATOM 223 C ARG A 19 -8.129 7.516 -0.249 1.00 0.00 C ATOM 224 O ARG A 19 -7.942 7.096 0.891 1.00 0.00 O ATOM 225 CB ARG A 19 -9.421 5.946 -1.698 1.00 0.00 C ATOM 226 CG ARG A 19 -9.379 5.284 -3.066 1.00 0.00 C ATOM 227 CD ARG A 19 -10.670 4.527 -3.335 1.00 0.00 C ATOM 228 NE ARG A 19 -10.640 4.038 -4.701 1.00 0.00 N ATOM 229 CZ ARG A 19 -11.603 3.264 -5.201 1.00 0.00 C ATOM 230 NH1 ARG A 19 -12.621 2.903 -4.463 1.00 0.00 N ATOM 231 NH2 ARG A 19 -11.533 2.867 -6.442 1.00 0.00 N ATOM 0 H ARG A 19 -7.071 5.156 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.758 7.143 -2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.655 5.213 -0.926 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.202 6.705 -1.665 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.227 6.039 -3.837 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.532 4.600 -3.119 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.774 3.696 -2.637 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.530 5.179 -3.185 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.855 4.296 -5.299 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.684 3.214 -3.494 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.352 2.310 -4.857 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.744 3.149 -7.024 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.267 2.275 -6.830 1.00 0.00 H new ATOM 245 N GLU A 20 -8.402 8.790 -0.513 1.00 0.00 N ATOM 246 CA GLU A 20 -8.496 9.776 0.557 1.00 0.00 C ATOM 247 C GLU A 20 -7.281 9.690 1.478 1.00 0.00 C ATOM 248 O GLU A 20 -7.409 9.781 2.699 1.00 0.00 O ATOM 249 CB GLU A 20 -9.770 9.545 1.371 1.00 0.00 C ATOM 250 CG GLU A 20 -10.994 9.822 0.497 1.00 0.00 C ATOM 251 CD GLU A 20 -12.269 9.554 1.288 1.00 0.00 C ATOM 252 OE1 GLU A 20 -12.160 9.075 2.405 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.337 9.830 0.766 1.00 0.00 O ATOM 0 H GLU A 20 -8.561 9.161 -1.450 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.526 10.768 0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.798 8.519 1.739 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.779 10.197 2.244 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.980 10.856 0.154 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.968 9.191 -0.391 1.00 0.00 H new ATOM 260 N ASP A 21 -6.107 9.516 0.884 1.00 0.00 N ATOM 261 CA ASP A 21 -4.874 9.419 1.659 1.00 0.00 C ATOM 262 C ASP A 21 -4.966 8.303 2.696 1.00 0.00 C ATOM 263 O ASP A 21 -4.426 8.419 3.797 1.00 0.00 O ATOM 264 CB ASP A 21 -4.599 10.750 2.361 1.00 0.00 C ATOM 265 CG ASP A 21 -4.226 11.813 1.332 1.00 0.00 C ATOM 266 OD1 ASP A 21 -3.906 11.442 0.215 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.270 12.982 1.676 1.00 0.00 O ATOM 0 H ASP A 21 -5.981 9.439 -0.125 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.057 9.188 0.975 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.480 11.065 2.919 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.791 10.630 3.082 1.00 0.00 H new ATOM 272 N ARG A 22 -5.643 7.218 2.331 1.00 0.00 N ATOM 273 CA ARG A 22 -5.794 6.075 3.229 1.00 0.00 C ATOM 274 C ARG A 22 -5.827 4.777 2.426 1.00 0.00 C ATOM 275 O ARG A 22 -6.550 4.671 1.437 1.00 0.00 O ATOM 276 CB ARG A 22 -7.085 6.217 4.040 1.00 0.00 C ATOM 277 CG ARG A 22 -7.294 4.989 4.937 1.00 0.00 C ATOM 278 CD ARG A 22 -6.144 4.866 5.940 1.00 0.00 C ATOM 279 NE ARG A 22 -6.397 3.763 6.861 1.00 0.00 N ATOM 280 CZ ARG A 22 -5.470 3.340 7.722 1.00 0.00 C ATOM 281 NH1 ARG A 22 -4.292 3.911 7.769 1.00 0.00 N ATOM 282 NH2 ARG A 22 -5.739 2.348 8.527 1.00 0.00 N ATOM 0 H ARG A 22 -6.095 7.105 1.423 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.944 6.047 3.911 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.040 7.118 4.652 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.934 6.331 3.366 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -8.242 5.074 5.468 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.351 4.088 4.326 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.206 4.700 5.411 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.035 5.797 6.496 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.307 3.303 6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.076 4.687 7.143 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.591 3.580 8.431 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.655 1.900 8.496 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.033 2.021 9.187 1.00 0.00 H new ATOM 296 N CYS A 23 -5.043 3.792 2.852 1.00 0.00 N ATOM 297 CA CYS A 23 -4.997 2.513 2.152 1.00 0.00 C ATOM 298 C CYS A 23 -5.947 1.509 2.799 1.00 0.00 C ATOM 299 O CYS A 23 -5.829 1.197 3.983 1.00 0.00 O ATOM 300 CB CYS A 23 -3.572 1.953 2.158 1.00 0.00 C ATOM 301 SG CYS A 23 -3.572 0.345 1.317 1.00 0.00 S ATOM 0 H CYS A 23 -4.437 3.853 3.670 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.311 2.680 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.894 2.642 1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.214 1.844 3.182 1.00 0.00 H new ATOM 306 N ARG A 24 -6.889 1.008 2.006 1.00 0.00 N ATOM 307 CA ARG A 24 -7.861 0.040 2.499 1.00 0.00 C ATOM 308 C ARG A 24 -7.711 -1.290 1.769 1.00 0.00 C ATOM 309 O ARG A 24 -7.663 -1.330 0.539 1.00 0.00 O ATOM 310 CB ARG A 24 -9.282 0.569 2.280 1.00 0.00 C ATOM 311 CG ARG A 24 -10.295 -0.392 2.911 1.00 0.00 C ATOM 312 CD ARG A 24 -11.713 0.013 2.499 1.00 0.00 C ATOM 313 NE ARG A 24 -12.014 1.364 2.963 1.00 0.00 N ATOM 314 CZ ARG A 24 -12.473 1.607 4.194 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.658 0.631 5.047 1.00 0.00 N ATOM 316 NH2 ARG A 24 -12.732 2.834 4.554 1.00 0.00 N ATOM 0 H ARG A 24 -6.999 1.256 1.023 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.681 -0.112 3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.383 1.560 2.722 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.481 0.673 1.213 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.090 -1.414 2.591 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.202 -0.373 3.997 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.811 -0.036 1.414 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.434 -0.690 2.916 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.869 2.148 2.327 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.451 -0.330 4.775 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.009 0.832 5.983 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.584 3.600 3.897 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.083 3.027 5.492 1.00 0.00 H new ATOM 330 N GLU A 25 -7.657 -2.377 2.530 1.00 0.00 N ATOM 331 CA GLU A 25 -7.541 -3.699 1.931 1.00 0.00 C ATOM 332 C GLU A 25 -8.833 -4.474 2.153 1.00 0.00 C ATOM 333 O GLU A 25 -8.884 -5.379 2.982 1.00 0.00 O ATOM 334 CB GLU A 25 -6.374 -4.461 2.563 1.00 0.00 C ATOM 335 CG GLU A 25 -5.050 -3.833 2.125 1.00 0.00 C ATOM 336 CD GLU A 25 -3.896 -4.467 2.893 1.00 0.00 C ATOM 337 OE1 GLU A 25 -4.166 -5.207 3.824 1.00 0.00 O ATOM 338 OE2 GLU A 25 -2.758 -4.202 2.541 1.00 0.00 O ATOM 0 H GLU A 25 -7.691 -2.370 3.549 1.00 0.00 H new ATOM 0 HA GLU A 25 -7.359 -3.590 0.862 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.457 -4.437 3.650 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.407 -5.509 2.264 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.907 -3.975 1.054 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.070 -2.758 2.304 1.00 0.00 H new ATOM 345 N ILE A 26 -9.863 -4.106 1.388 1.00 0.00 N ATOM 346 CA ILE A 26 -11.179 -4.745 1.471 1.00 0.00 C ATOM 347 C ILE A 26 -12.193 -3.935 0.663 1.00 0.00 C ATOM 348 O ILE A 26 -12.077 -2.715 0.556 1.00 0.00 O ATOM 349 CB ILE A 26 -11.663 -4.838 2.926 1.00 0.00 C ATOM 350 CG1 ILE A 26 -13.087 -5.403 2.950 1.00 0.00 C ATOM 351 CG2 ILE A 26 -11.658 -3.448 3.563 1.00 0.00 C ATOM 352 CD1 ILE A 26 -13.462 -5.780 4.384 1.00 0.00 C ATOM 0 H ILE A 26 -9.809 -3.359 0.695 1.00 0.00 H new ATOM 0 HA ILE A 26 -11.090 -5.754 1.068 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.997 -5.493 3.487 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -13.789 -4.665 2.561 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -13.153 -6.278 2.303 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.002 -3.519 4.595 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.646 -3.043 3.545 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -12.322 -2.789 3.004 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -14.475 -6.182 4.401 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.767 -6.532 4.756 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -13.412 -4.895 5.018 1.00 0.00 H new ATOM 364 N ASP A 27 -13.191 -4.613 0.110 1.00 0.00 N ATOM 365 CA ASP A 27 -14.221 -3.934 -0.667 1.00 0.00 C ATOM 366 C ASP A 27 -13.610 -3.114 -1.801 1.00 0.00 C ATOM 367 O ASP A 27 -14.087 -2.022 -2.110 1.00 0.00 O ATOM 368 CB ASP A 27 -15.030 -3.010 0.247 1.00 0.00 C ATOM 369 CG ASP A 27 -15.880 -3.838 1.204 1.00 0.00 C ATOM 370 OD1 ASP A 27 -16.006 -5.030 0.972 1.00 0.00 O ATOM 371 OD2 ASP A 27 -16.394 -3.269 2.151 1.00 0.00 O ATOM 0 H ASP A 27 -13.309 -5.623 0.184 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.871 -4.693 -1.103 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -14.358 -2.363 0.811 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -15.669 -2.361 -0.352 1.00 0.00 H new ATOM 376 N CYS A 28 -12.563 -3.645 -2.422 1.00 0.00 N ATOM 377 CA CYS A 28 -11.915 -2.946 -3.525 1.00 0.00 C ATOM 378 C CYS A 28 -11.336 -3.943 -4.524 1.00 0.00 C ATOM 379 O CYS A 28 -10.647 -4.888 -4.145 1.00 0.00 O ATOM 380 CB CYS A 28 -10.797 -2.043 -2.998 1.00 0.00 C ATOM 381 SG CYS A 28 -10.084 -1.111 -4.375 1.00 0.00 S ATOM 0 H CYS A 28 -12.149 -4.546 -2.184 1.00 0.00 H new ATOM 0 HA CYS A 28 -12.664 -2.334 -4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -11.190 -1.359 -2.246 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -10.027 -2.643 -2.512 1.00 0.00 H new ATOM 386 N ASP A 29 -11.622 -3.723 -5.804 1.00 0.00 N ATOM 387 CA ASP A 29 -11.124 -4.605 -6.853 1.00 0.00 C ATOM 388 C ASP A 29 -9.598 -4.591 -6.879 1.00 0.00 C ATOM 389 O ASP A 29 -9.012 -5.655 -6.774 1.00 0.00 O ATOM 390 CB ASP A 29 -11.665 -4.153 -8.210 1.00 0.00 C ATOM 391 CG ASP A 29 -11.261 -5.142 -9.302 1.00 0.00 C ATOM 392 OD1 ASP A 29 -10.498 -6.048 -9.004 1.00 0.00 O ATOM 393 OD2 ASP A 29 -11.719 -4.977 -10.420 1.00 0.00 O ATOM 394 OXT ASP A 29 -9.039 -3.514 -7.003 1.00 0.00 O ATOM 0 H ASP A 29 -12.193 -2.946 -6.138 1.00 0.00 H new ATOM 0 HA ASP A 29 -11.464 -5.620 -6.647 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -12.751 -4.073 -8.167 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -11.282 -3.161 -8.449 1.00 0.00 H new TER 399 ASP A 29