USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 245 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 Set 1.1: A 2 CYS SG : rot 76:sc= -3.85! USER MOD Set 1.2: A 7 CYS SG : rot -144:sc= -0.599 USER MOD Set 1.3: A 25 CYS SG : rot -109:sc= -10.7! USER MOD Set 1.4: A 28 CYS SG : rot -102:sc= 0.0362 USER MOD Set 2.1: A 9 ASN : amide:sc= -1.95 K(o=-11,f=-17!) USER MOD Set 2.2: A 13 HIS : no HD1:sc= -8.63! C(o=-11!,f=-12!) USER MOD Single : A 1 ILE N :NH3+ -145:sc= -0.24 (180deg=-2.03!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 67:sc= 0.0709 USER MOD Single : A 17 GLN : amide:sc= -0.0464 X(o=-0.046,f=0.25) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -56:sc= 0.844 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -172:sc= -0.0527 (180deg=-0.109) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 9.784 2.038 6.428 1.00 0.00 N ATOM 2 CA ILE A 1 8.537 2.464 5.714 1.00 0.00 C ATOM 3 C ILE A 1 7.952 1.335 4.806 1.00 0.00 C ATOM 4 O ILE A 1 7.604 0.255 5.317 1.00 0.00 O ATOM 5 CB ILE A 1 8.736 3.896 5.103 1.00 0.00 C ATOM 6 CG1 ILE A 1 9.694 4.850 5.872 1.00 0.00 C ATOM 7 CG2 ILE A 1 7.444 4.661 4.717 1.00 0.00 C ATOM 8 CD1 ILE A 1 11.004 5.017 5.086 1.00 0.00 C ATOM 0 H1 ILE A 1 9.811 2.476 7.371 1.00 0.00 H new ATOM 0 H2 ILE A 1 9.791 1.003 6.527 1.00 0.00 H new ATOM 0 H3 ILE A 1 10.617 2.339 5.882 1.00 0.00 H new ATOM 0 HA ILE A 1 7.711 2.598 6.412 1.00 0.00 H new ATOM 0 HB ILE A 1 9.238 3.613 4.178 1.00 0.00 H new ATOM 0 HG12 ILE A 1 9.218 5.820 6.014 1.00 0.00 H new ATOM 0 HG13 ILE A 1 9.903 4.449 6.864 1.00 0.00 H new ATOM 0 HG21 ILE A 1 7.707 5.636 4.307 1.00 0.00 H new ATOM 0 HG22 ILE A 1 6.892 4.090 3.970 1.00 0.00 H new ATOM 0 HG23 ILE A 1 6.823 4.796 5.602 1.00 0.00 H new ATOM 0 HD11 ILE A 1 11.671 5.686 5.629 1.00 0.00 H new ATOM 0 HD12 ILE A 1 11.483 4.045 4.966 1.00 0.00 H new ATOM 0 HD13 ILE A 1 10.788 5.438 4.104 1.00 0.00 H new ATOM 21 N CYS A 2 7.723 1.541 3.505 1.00 0.00 N ATOM 22 CA CYS A 2 7.364 0.401 2.600 1.00 0.00 C ATOM 23 C CYS A 2 7.956 0.265 1.156 1.00 0.00 C ATOM 24 O CYS A 2 7.698 1.097 0.286 1.00 0.00 O ATOM 25 CB CYS A 2 5.842 0.297 2.595 1.00 0.00 C ATOM 26 SG CYS A 2 5.033 1.817 2.040 1.00 0.00 S ATOM 0 H CYS A 2 7.773 2.452 3.048 1.00 0.00 H new ATOM 0 HA CYS A 2 7.893 -0.441 3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.541 -0.526 1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.496 0.054 3.600 1.00 0.00 H new ATOM 0 HG CYS A 2 5.145 1.921 0.749 1.00 0.00 H new ATOM 32 N GLU A 3 8.855 -0.697 0.930 1.00 0.00 N ATOM 33 CA GLU A 3 9.075 -1.324 -0.403 1.00 0.00 C ATOM 34 C GLU A 3 8.043 -2.374 -0.929 1.00 0.00 C ATOM 35 O GLU A 3 7.268 -2.932 -0.131 1.00 0.00 O ATOM 36 CB GLU A 3 10.549 -1.822 -0.417 1.00 0.00 C ATOM 37 CG GLU A 3 10.962 -2.802 0.715 1.00 0.00 C ATOM 38 CD GLU A 3 12.461 -3.079 0.773 1.00 0.00 C ATOM 39 OE1 GLU A 3 12.950 -4.088 1.266 1.00 0.00 O ATOM 40 OE2 GLU A 3 13.195 -2.086 0.205 1.00 0.00 O ATOM 0 H GLU A 3 9.459 -1.073 1.660 1.00 0.00 H new ATOM 0 HA GLU A 3 8.886 -0.551 -1.148 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.735 -2.309 -1.374 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.203 -0.952 -0.370 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.640 -2.393 1.673 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.433 -3.745 0.578 1.00 0.00 H new ATOM 48 N GLU A 4 8.013 -2.727 -2.218 1.00 0.00 N ATOM 49 CA GLU A 4 6.753 -3.197 -2.872 1.00 0.00 C ATOM 50 C GLU A 4 6.395 -4.707 -2.959 1.00 0.00 C ATOM 51 O GLU A 4 5.176 -4.948 -3.157 1.00 0.00 O ATOM 52 CB GLU A 4 6.676 -2.449 -4.233 1.00 0.00 C ATOM 53 CG GLU A 4 7.805 -2.762 -5.254 1.00 0.00 C ATOM 54 CD GLU A 4 8.052 -1.645 -6.263 1.00 0.00 C ATOM 55 OE1 GLU A 4 7.165 -0.947 -6.739 1.00 0.00 O ATOM 56 OE2 GLU A 4 9.367 -1.516 -6.585 1.00 0.00 O ATOM 0 H GLU A 4 8.825 -2.703 -2.835 1.00 0.00 H new ATOM 0 HA GLU A 4 5.956 -2.947 -2.172 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.719 -2.683 -4.699 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.681 -1.377 -4.035 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.729 -2.958 -4.710 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.552 -3.675 -5.792 1.00 0.00 H new ATOM 64 N PRO A 5 7.167 -5.744 -2.639 1.00 0.00 N ATOM 65 CA PRO A 5 6.542 -6.974 -2.098 1.00 0.00 C ATOM 66 C PRO A 5 6.175 -6.950 -0.567 1.00 0.00 C ATOM 67 O PRO A 5 6.015 -7.990 0.068 1.00 0.00 O ATOM 68 CB PRO A 5 7.606 -7.992 -2.473 1.00 0.00 C ATOM 69 CG PRO A 5 8.926 -7.237 -2.281 1.00 0.00 C ATOM 70 CD PRO A 5 8.632 -5.776 -2.641 1.00 0.00 C ATOM 0 HA PRO A 5 5.548 -7.170 -2.501 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.555 -8.875 -1.836 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.487 -8.333 -3.501 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.279 -7.322 -1.253 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.707 -7.647 -2.921 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.055 -5.084 -1.912 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.044 -5.506 -3.613 1.00 0.00 H new ATOM 78 N THR A 6 6.190 -5.759 0.036 1.00 0.00 N ATOM 79 CA THR A 6 5.370 -5.428 1.232 1.00 0.00 C ATOM 80 C THR A 6 4.038 -4.776 0.706 1.00 0.00 C ATOM 81 O THR A 6 2.958 -5.181 1.100 1.00 0.00 O ATOM 82 CB THR A 6 6.126 -4.621 2.331 1.00 0.00 C ATOM 83 OG1 THR A 6 7.469 -5.074 2.463 1.00 0.00 O ATOM 84 CG2 THR A 6 5.516 -4.762 3.737 1.00 0.00 C ATOM 0 H THR A 6 6.771 -4.984 -0.284 1.00 0.00 H new ATOM 0 HA THR A 6 5.128 -6.335 1.786 1.00 0.00 H new ATOM 0 HB THR A 6 6.057 -3.586 1.995 1.00 0.00 H new ATOM 0 HG1 THR A 6 7.924 -4.552 3.157 1.00 0.00 H new ATOM 0 HG21 THR A 6 6.097 -4.172 4.446 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.486 -4.404 3.725 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.532 -5.810 4.037 1.00 0.00 H new ATOM 92 N CYS A 7 4.159 -3.730 -0.104 1.00 0.00 N ATOM 93 CA CYS A 7 3.067 -2.881 -0.791 1.00 0.00 C ATOM 94 C CYS A 7 1.798 -3.494 -1.595 1.00 0.00 C ATOM 95 O CYS A 7 0.790 -2.893 -1.499 1.00 0.00 O ATOM 96 CB CYS A 7 3.726 -1.768 -1.572 1.00 0.00 C ATOM 97 SG CYS A 7 5.002 -0.829 -0.708 1.00 0.00 S ATOM 0 H CYS A 7 5.087 -3.385 -0.349 1.00 0.00 H new ATOM 0 HA CYS A 7 2.504 -2.583 0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.167 -2.197 -2.472 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.951 -1.073 -1.897 1.00 0.00 H new ATOM 0 HG CYS A 7 4.941 0.419 -1.068 1.00 0.00 H new ATOM 103 N ARG A 8 2.142 -4.590 -2.187 1.00 0.00 N ATOM 104 CA ARG A 8 1.189 -5.660 -2.551 1.00 0.00 C ATOM 105 C ARG A 8 0.316 -6.193 -1.352 1.00 0.00 C ATOM 106 O ARG A 8 -0.912 -6.245 -1.410 1.00 0.00 O ATOM 107 CB ARG A 8 1.875 -6.718 -3.442 1.00 0.00 C ATOM 108 CG ARG A 8 2.581 -6.255 -4.741 1.00 0.00 C ATOM 109 CD ARG A 8 3.036 -7.390 -5.672 1.00 0.00 C ATOM 110 NE ARG A 8 3.973 -6.891 -6.712 1.00 0.00 N ATOM 111 CZ ARG A 8 4.667 -7.661 -7.547 1.00 0.00 C ATOM 112 NH1 ARG A 8 4.747 -8.956 -7.460 1.00 0.00 N ATOM 113 NH2 ARG A 8 5.288 -7.082 -8.510 1.00 0.00 N ATOM 0 H ARG A 8 3.105 -4.799 -2.449 1.00 0.00 H new ATOM 0 HA ARG A 8 0.410 -5.224 -3.177 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.615 -7.235 -2.831 1.00 0.00 H new ATOM 0 HB3 ARG A 8 1.121 -7.454 -3.721 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.904 -5.603 -5.292 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.451 -5.656 -4.471 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.521 -8.171 -5.087 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.167 -7.843 -6.149 1.00 0.00 H new ATOM 0 HE ARG A 8 4.094 -5.881 -6.792 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.257 -9.448 -6.713 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.300 -9.480 -8.139 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.238 -6.068 -8.613 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.831 -7.636 -9.172 1.00 0.00 H new ATOM 126 N ASN A 9 0.985 -6.599 -0.268 1.00 0.00 N ATOM 127 CA ASN A 9 0.479 -6.564 1.129 1.00 0.00 C ATOM 128 C ASN A 9 -0.197 -5.226 1.643 1.00 0.00 C ATOM 129 O ASN A 9 -1.133 -5.342 2.429 1.00 0.00 O ATOM 130 CB ASN A 9 1.578 -7.220 2.026 1.00 0.00 C ATOM 131 CG ASN A 9 1.957 -6.519 3.331 1.00 0.00 C ATOM 132 OD1 ASN A 9 1.817 -5.317 3.512 1.00 0.00 O ATOM 133 ND2 ASN A 9 2.458 -7.245 4.303 1.00 0.00 N ATOM 0 H ASN A 9 1.930 -6.977 -0.330 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.433 -7.157 1.191 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.248 -8.229 2.273 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.483 -7.319 1.426 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.721 -6.805 5.185 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.584 -8.249 4.176 1.00 0.00 H new ATOM 140 N ARG A 10 0.292 -4.020 1.373 1.00 0.00 N ATOM 141 CA ARG A 10 -0.267 -2.615 1.529 1.00 0.00 C ATOM 142 C ARG A 10 -1.311 -2.008 0.430 1.00 0.00 C ATOM 143 O ARG A 10 -2.010 -1.110 0.784 1.00 0.00 O ATOM 144 CB ARG A 10 0.785 -1.630 2.042 1.00 0.00 C ATOM 145 CG ARG A 10 1.881 -2.151 3.002 1.00 0.00 C ATOM 146 CD ARG A 10 2.638 -1.067 3.783 1.00 0.00 C ATOM 147 NE ARG A 10 2.653 -1.370 5.237 1.00 0.00 N ATOM 148 CZ ARG A 10 2.282 -0.529 6.198 1.00 0.00 C ATOM 149 NH1 ARG A 10 1.779 0.652 5.992 1.00 0.00 N ATOM 150 NH2 ARG A 10 2.428 -0.916 7.414 1.00 0.00 N ATOM 0 H ARG A 10 1.231 -3.961 0.978 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.007 -2.778 2.312 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.283 -1.196 1.175 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.261 -0.819 2.547 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.421 -2.835 3.715 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.602 -2.730 2.424 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.661 -0.994 3.413 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.168 -0.098 3.615 1.00 0.00 H new ATOM 0 HE ARG A 10 2.973 -2.296 5.521 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.645 0.990 5.039 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.518 1.240 6.783 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.816 -1.838 7.613 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.156 -0.301 8.181 1.00 0.00 H new ATOM 163 N THR A 11 -1.142 -2.576 -0.684 1.00 0.00 N ATOM 164 CA THR A 11 -2.131 -2.738 -1.785 1.00 0.00 C ATOM 165 C THR A 11 -3.470 -3.424 -1.267 1.00 0.00 C ATOM 166 O THR A 11 -4.524 -2.988 -1.607 1.00 0.00 O ATOM 167 CB THR A 11 -1.448 -3.483 -2.922 1.00 0.00 C ATOM 168 OG1 THR A 11 -0.599 -2.698 -3.747 1.00 0.00 O ATOM 169 CG2 THR A 11 -2.496 -4.130 -3.866 1.00 0.00 C ATOM 0 H THR A 11 -0.244 -2.996 -0.924 1.00 0.00 H new ATOM 0 HA THR A 11 -2.455 -1.769 -2.164 1.00 0.00 H new ATOM 0 HB THR A 11 -0.830 -4.217 -2.404 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.179 -2.403 -3.229 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.984 -4.657 -4.671 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.108 -4.835 -3.302 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.134 -3.353 -4.289 1.00 0.00 H new ATOM 177 N ARG A 12 -3.162 -4.441 -0.494 1.00 0.00 N ATOM 178 CA ARG A 12 -3.929 -5.270 0.502 1.00 0.00 C ATOM 179 C ARG A 12 -4.546 -4.544 1.738 1.00 0.00 C ATOM 180 O ARG A 12 -5.741 -4.638 2.007 1.00 0.00 O ATOM 181 CB ARG A 12 -2.953 -6.520 0.727 1.00 0.00 C ATOM 182 CG ARG A 12 -2.967 -7.333 2.009 1.00 0.00 C ATOM 183 CD ARG A 12 -3.333 -6.523 3.293 1.00 0.00 C ATOM 184 NE ARG A 12 -3.735 -7.420 4.398 1.00 0.00 N ATOM 185 CZ ARG A 12 -2.910 -8.128 5.163 1.00 0.00 C ATOM 186 NH1 ARG A 12 -1.631 -8.240 4.962 1.00 0.00 N ATOM 187 NH2 ARG A 12 -3.417 -8.743 6.171 1.00 0.00 N ATOM 0 H ARG A 12 -2.204 -4.790 -0.535 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.905 -5.588 0.136 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.143 -7.217 -0.089 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.935 -6.151 0.601 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.679 -8.151 1.897 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.984 -7.783 2.148 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.478 -5.922 3.602 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.145 -5.831 3.070 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.733 -7.503 4.590 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.195 -7.765 4.171 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.063 -8.803 5.595 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.417 -8.677 6.358 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.819 -9.298 6.784 1.00 0.00 H new ATOM 200 N HIS A 13 -3.692 -3.863 2.487 1.00 0.00 N ATOM 201 CA HIS A 13 -3.797 -2.533 3.213 1.00 0.00 C ATOM 202 C HIS A 13 -4.329 -1.269 2.367 1.00 0.00 C ATOM 203 O HIS A 13 -5.024 -0.397 2.818 1.00 0.00 O ATOM 204 CB HIS A 13 -2.716 -2.222 4.292 1.00 0.00 C ATOM 205 CG HIS A 13 -1.921 -3.427 4.782 1.00 0.00 C ATOM 206 ND1 HIS A 13 -0.537 -3.449 4.890 1.00 0.00 N ATOM 207 CD2 HIS A 13 -2.473 -4.612 5.297 1.00 0.00 C ATOM 208 CE1 HIS A 13 -0.380 -4.662 5.508 1.00 0.00 C ATOM 209 NE2 HIS A 13 -1.474 -5.444 5.763 1.00 0.00 N ATOM 0 H HIS A 13 -2.765 -4.258 2.644 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.664 -2.750 3.836 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.020 -1.489 3.885 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.204 -1.756 5.148 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.528 -4.840 5.325 1.00 0.00 H new ATOM 0 HE1 HIS A 13 0.605 -5.000 5.793 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.534 -6.374 6.178 1.00 0.00 H new ATOM 217 N LEU A 14 -4.019 -1.443 1.134 1.00 0.00 N ATOM 218 CA LEU A 14 -4.971 -0.818 0.149 1.00 0.00 C ATOM 219 C LEU A 14 -6.496 -1.217 0.251 1.00 0.00 C ATOM 220 O LEU A 14 -7.226 -0.270 0.543 1.00 0.00 O ATOM 221 CB LEU A 14 -4.293 -0.671 -1.274 1.00 0.00 C ATOM 222 CG LEU A 14 -5.336 -0.382 -2.363 1.00 0.00 C ATOM 223 CD1 LEU A 14 -5.609 1.100 -2.589 1.00 0.00 C ATOM 224 CD2 LEU A 14 -5.065 -1.006 -3.715 1.00 0.00 C ATOM 0 H LEU A 14 -3.215 -1.948 0.761 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.141 0.209 0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.559 0.134 -1.248 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.753 -1.586 -1.518 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.215 -0.863 -1.933 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.357 1.217 -3.373 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.979 1.547 -1.666 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.687 1.598 -2.889 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.863 -0.737 -4.406 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.113 -0.641 -4.100 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.023 -2.090 -3.613 1.00 0.00 H new ATOM 236 N PRO A 15 -6.938 -2.430 0.185 1.00 0.00 N ATOM 237 CA PRO A 15 -8.255 -2.608 0.960 1.00 0.00 C ATOM 238 C PRO A 15 -8.414 -2.292 2.471 1.00 0.00 C ATOM 239 O PRO A 15 -9.371 -2.565 3.147 1.00 0.00 O ATOM 240 CB PRO A 15 -8.407 -4.133 0.781 1.00 0.00 C ATOM 241 CG PRO A 15 -8.133 -4.267 -0.706 1.00 0.00 C ATOM 242 CD PRO A 15 -6.776 -3.485 -0.796 1.00 0.00 C ATOM 0 HA PRO A 15 -8.968 -1.879 0.575 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.695 -4.694 1.386 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.402 -4.485 1.052 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -8.039 -5.306 -1.022 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.916 -3.818 -1.317 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.926 -4.125 -0.562 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.608 -3.084 -1.795 1.00 0.00 H new ATOM 250 N LEU A 16 -7.252 -1.809 2.977 1.00 0.00 N ATOM 251 CA LEU A 16 -7.314 -0.909 4.154 1.00 0.00 C ATOM 252 C LEU A 16 -7.738 0.579 3.847 1.00 0.00 C ATOM 253 O LEU A 16 -7.153 1.545 4.326 1.00 0.00 O ATOM 254 CB LEU A 16 -6.080 -1.134 5.068 1.00 0.00 C ATOM 255 CG LEU A 16 -6.342 -1.513 6.535 1.00 0.00 C ATOM 256 CD1 LEU A 16 -5.762 -2.886 6.885 1.00 0.00 C ATOM 257 CD2 LEU A 16 -5.741 -0.547 7.543 1.00 0.00 C ATOM 0 H LEU A 16 -6.319 -2.010 2.618 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.174 -1.199 4.758 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.470 -1.919 4.622 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.483 -0.222 5.058 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.430 -1.496 6.607 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.970 -3.113 7.931 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.218 -3.646 6.251 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.684 -2.878 6.723 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.971 -0.886 8.553 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.660 -0.509 7.410 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.161 0.447 7.389 1.00 0.00 H new ATOM 269 N GLN A 17 -8.690 0.701 2.909 1.00 0.00 N ATOM 270 CA GLN A 17 -9.044 1.893 2.108 1.00 0.00 C ATOM 271 C GLN A 17 -10.014 2.968 2.693 1.00 0.00 C ATOM 272 O GLN A 17 -11.190 3.024 2.336 1.00 0.00 O ATOM 273 CB GLN A 17 -9.414 1.431 0.665 1.00 0.00 C ATOM 274 CG GLN A 17 -10.513 0.333 0.532 1.00 0.00 C ATOM 275 CD GLN A 17 -11.820 0.807 -0.098 1.00 0.00 C ATOM 276 OE1 GLN A 17 -12.204 1.968 -0.017 1.00 0.00 O ATOM 277 NE2 GLN A 17 -12.543 -0.068 -0.748 1.00 0.00 N ATOM 0 H GLN A 17 -9.283 -0.093 2.668 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.138 2.499 2.121 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.740 2.306 0.103 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.508 1.063 0.185 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.116 -0.488 -0.064 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -10.728 -0.068 1.523 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -12.230 -1.036 -0.820 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -13.420 0.218 -1.183 1.00 0.00 H new ATOM 286 N PHE A 18 -9.479 3.908 3.454 1.00 0.00 N ATOM 287 CA PHE A 18 -9.607 5.371 3.364 1.00 0.00 C ATOM 288 C PHE A 18 -9.161 6.054 2.007 1.00 0.00 C ATOM 289 O PHE A 18 -9.424 7.213 1.710 1.00 0.00 O ATOM 290 CB PHE A 18 -8.671 5.936 4.469 1.00 0.00 C ATOM 291 CG PHE A 18 -9.103 6.609 5.742 1.00 0.00 C ATOM 292 CD1 PHE A 18 -9.141 7.999 5.789 1.00 0.00 C ATOM 293 CD2 PHE A 18 -9.123 5.857 6.914 1.00 0.00 C ATOM 294 CE1 PHE A 18 -9.141 8.642 7.016 1.00 0.00 C ATOM 295 CE2 PHE A 18 -9.123 6.497 8.140 1.00 0.00 C ATOM 296 CZ PHE A 18 -9.124 7.895 8.199 1.00 0.00 C ATOM 0 H PHE A 18 -8.879 3.647 4.236 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.671 5.590 3.457 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -8.044 5.099 4.778 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -8.022 6.652 3.965 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.170 8.573 4.875 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.138 4.778 6.866 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -9.154 9.721 7.060 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.122 5.918 9.052 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.112 8.396 9.156 1.00 0.00 H new ATOM 306 N SER A 19 -8.328 5.274 1.268 1.00 0.00 N ATOM 307 CA SER A 19 -7.584 5.572 0.026 1.00 0.00 C ATOM 308 C SER A 19 -7.974 4.506 -1.054 1.00 0.00 C ATOM 309 O SER A 19 -7.831 3.302 -0.851 1.00 0.00 O ATOM 310 CB SER A 19 -6.069 5.701 0.317 1.00 0.00 C ATOM 311 OG SER A 19 -5.662 5.593 1.687 1.00 0.00 O ATOM 0 H SER A 19 -8.145 4.316 1.566 1.00 0.00 H new ATOM 0 HA SER A 19 -7.859 6.543 -0.386 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.547 4.933 -0.254 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.731 6.665 -0.063 1.00 0.00 H new ATOM 0 HG SER A 19 -4.689 5.688 1.748 1.00 0.00 H new ATOM 317 N ARG A 20 -8.473 4.963 -2.206 1.00 0.00 N ATOM 318 CA ARG A 20 -8.345 4.246 -3.506 1.00 0.00 C ATOM 319 C ARG A 20 -7.127 4.737 -4.367 1.00 0.00 C ATOM 320 O ARG A 20 -7.281 5.477 -5.336 1.00 0.00 O ATOM 321 CB ARG A 20 -9.705 4.126 -4.213 1.00 0.00 C ATOM 322 CG ARG A 20 -10.398 2.736 -4.224 1.00 0.00 C ATOM 323 CD ARG A 20 -9.504 1.599 -4.767 1.00 0.00 C ATOM 324 NE ARG A 20 -10.105 0.269 -4.504 1.00 0.00 N ATOM 325 CZ ARG A 20 -10.122 -0.749 -5.361 1.00 0.00 C ATOM 326 NH1 ARG A 20 -9.592 -0.721 -6.548 1.00 0.00 N ATOM 327 NH2 ARG A 20 -10.708 -1.829 -4.988 1.00 0.00 N ATOM 0 H ARG A 20 -8.982 5.844 -2.278 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.063 3.211 -3.310 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.388 4.836 -3.747 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.573 4.442 -5.248 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.710 2.488 -3.210 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.302 2.796 -4.830 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.358 1.729 -5.839 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.520 1.654 -4.302 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.540 0.123 -3.593 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.123 0.123 -6.877 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.645 -1.543 -7.150 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.138 -1.883 -4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.743 -2.633 -5.615 1.00 0.00 H new ATOM 340 N THR A 21 -5.916 4.429 -3.904 1.00 0.00 N ATOM 341 CA THR A 21 -4.695 5.212 -4.235 1.00 0.00 C ATOM 342 C THR A 21 -4.636 6.605 -3.495 1.00 0.00 C ATOM 343 O THR A 21 -4.211 7.622 -4.033 1.00 0.00 O ATOM 344 CB THR A 21 -4.439 5.222 -5.751 1.00 0.00 C ATOM 345 OG1 THR A 21 -4.963 6.366 -6.417 1.00 0.00 O ATOM 346 CG2 THR A 21 -5.115 3.984 -6.407 1.00 0.00 C ATOM 0 H THR A 21 -5.739 3.634 -3.289 1.00 0.00 H new ATOM 0 HA THR A 21 -3.826 4.701 -3.820 1.00 0.00 H new ATOM 0 HB THR A 21 -3.354 5.221 -5.859 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.922 6.441 -6.232 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.931 3.995 -7.481 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.700 3.072 -5.977 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.189 4.015 -6.223 1.00 0.00 H new ATOM 354 N GLY A 22 -4.948 6.562 -2.185 1.00 0.00 N ATOM 355 CA GLY A 22 -4.875 7.735 -1.277 1.00 0.00 C ATOM 356 C GLY A 22 -3.868 7.692 -0.089 1.00 0.00 C ATOM 357 O GLY A 22 -4.083 8.500 0.820 1.00 0.00 O ATOM 0 H GLY A 22 -5.260 5.710 -1.719 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.636 8.609 -1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.870 7.896 -0.863 1.00 0.00 H new ATOM 361 N PRO A 23 -2.786 6.868 0.009 1.00 0.00 N ATOM 362 CA PRO A 23 -2.228 5.970 -1.065 1.00 0.00 C ATOM 363 C PRO A 23 -2.002 4.440 -0.837 1.00 0.00 C ATOM 364 O PRO A 23 -1.080 4.106 -0.033 1.00 0.00 O ATOM 365 CB PRO A 23 -0.864 6.723 -1.116 1.00 0.00 C ATOM 366 CG PRO A 23 -0.441 6.803 0.354 1.00 0.00 C ATOM 367 CD PRO A 23 -1.756 7.061 1.080 1.00 0.00 C ATOM 0 HA PRO A 23 -2.899 5.866 -1.918 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.131 6.184 -1.715 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.969 7.714 -1.557 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.029 5.878 0.689 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.277 7.605 0.524 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.901 6.367 1.907 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.794 8.067 1.498 1.00 0.00 H new ATOM 375 N LEU A 24 -2.586 3.449 -1.526 1.00 0.00 N ATOM 376 CA LEU A 24 -2.142 2.028 -1.307 1.00 0.00 C ATOM 377 C LEU A 24 -2.110 0.979 -2.449 1.00 0.00 C ATOM 378 O LEU A 24 -2.976 0.864 -3.277 1.00 0.00 O ATOM 379 CB LEU A 24 -2.826 1.465 -0.023 1.00 0.00 C ATOM 380 CG LEU A 24 -2.472 2.109 1.331 1.00 0.00 C ATOM 381 CD1 LEU A 24 -3.216 3.409 1.596 1.00 0.00 C ATOM 382 CD2 LEU A 24 -2.801 1.199 2.513 1.00 0.00 C ATOM 0 H LEU A 24 -3.332 3.573 -2.211 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.065 2.168 -1.218 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.905 1.545 -0.158 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.590 0.403 0.042 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.400 2.292 1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.919 3.807 2.566 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.974 4.132 0.817 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.290 3.221 1.595 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.533 1.700 3.443 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.868 0.977 2.515 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.237 0.270 2.425 1.00 0.00 H new ATOM 394 N CYS A 25 -0.998 0.225 -2.513 1.00 0.00 N ATOM 395 CA CYS A 25 0.404 0.643 -2.224 1.00 0.00 C ATOM 396 C CYS A 25 1.443 0.802 -3.355 1.00 0.00 C ATOM 397 O CYS A 25 2.493 1.324 -2.902 1.00 0.00 O ATOM 398 CB CYS A 25 0.867 -0.215 -0.941 1.00 0.00 C ATOM 399 SG CYS A 25 1.809 1.104 0.075 1.00 0.00 S ATOM 0 H CYS A 25 -1.047 -0.757 -2.784 1.00 0.00 H new ATOM 0 HA CYS A 25 0.374 1.715 -2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.019 -0.626 -0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.505 -1.054 -1.217 1.00 0.00 H new ATOM 0 HG CYS A 25 3.082 0.844 0.050 1.00 0.00 H new ATOM 405 N PRO A 26 1.259 0.714 -4.589 1.00 0.00 N ATOM 406 CA PRO A 26 1.841 1.766 -5.489 1.00 0.00 C ATOM 407 C PRO A 26 1.053 3.104 -5.521 1.00 0.00 C ATOM 408 O PRO A 26 1.320 3.967 -6.377 1.00 0.00 O ATOM 409 CB PRO A 26 1.891 1.049 -6.817 1.00 0.00 C ATOM 410 CG PRO A 26 0.992 -0.183 -6.638 1.00 0.00 C ATOM 411 CD PRO A 26 0.139 0.114 -5.366 1.00 0.00 C ATOM 0 HA PRO A 26 2.814 2.120 -5.149 1.00 0.00 H new ATOM 0 HB2 PRO A 26 1.530 1.687 -7.624 1.00 0.00 H new ATOM 0 HB3 PRO A 26 2.911 0.760 -7.071 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.357 -0.337 -7.511 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.585 -1.088 -6.511 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.687 0.802 -5.545 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -0.284 -0.779 -4.905 1.00 0.00 H new ATOM 419 N ALA A 27 0.108 3.358 -4.615 1.00 0.00 N ATOM 420 CA ALA A 27 -0.082 4.780 -4.178 1.00 0.00 C ATOM 421 C ALA A 27 1.066 5.215 -3.198 1.00 0.00 C ATOM 422 O ALA A 27 1.186 6.399 -2.872 1.00 0.00 O ATOM 423 CB ALA A 27 -1.516 4.876 -3.630 1.00 0.00 C ATOM 0 H ALA A 27 -0.508 2.668 -4.184 1.00 0.00 H new ATOM 0 HA ALA A 27 0.006 5.500 -4.992 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.710 5.895 -3.296 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.224 4.611 -4.415 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.631 4.190 -2.790 1.00 0.00 H new ATOM 429 N CYS A 28 2.028 4.340 -2.811 1.00 0.00 N ATOM 430 CA CYS A 28 2.720 4.536 -1.507 1.00 0.00 C ATOM 431 C CYS A 28 3.704 5.754 -1.413 1.00 0.00 C ATOM 432 O CYS A 28 3.548 6.673 -0.598 1.00 0.00 O ATOM 433 CB CYS A 28 3.281 3.199 -0.985 1.00 0.00 C ATOM 434 SG CYS A 28 4.931 2.831 -1.665 1.00 0.00 S ATOM 0 H CYS A 28 2.333 3.530 -3.350 1.00 0.00 H new ATOM 0 HA CYS A 28 1.949 4.862 -0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.337 3.231 0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.595 2.393 -1.245 1.00 0.00 H new ATOM 0 HG CYS A 28 4.823 1.946 -2.611 1.00 0.00 H new ATOM 440 N MET A 29 4.649 5.862 -2.351 1.00 0.00 N ATOM 441 CA MET A 29 5.956 6.537 -2.137 1.00 0.00 C ATOM 442 C MET A 29 6.295 6.788 -0.620 1.00 0.00 C ATOM 443 O MET A 29 6.440 7.914 -0.153 1.00 0.00 O ATOM 444 CB MET A 29 5.960 7.786 -3.062 1.00 0.00 C ATOM 445 CG MET A 29 7.021 8.857 -2.724 1.00 0.00 C ATOM 446 SD MET A 29 7.414 9.882 -4.159 1.00 0.00 S ATOM 447 CE MET A 29 9.091 9.326 -4.513 1.00 0.00 C ATOM 0 H MET A 29 4.539 5.484 -3.292 1.00 0.00 H new ATOM 0 HA MET A 29 6.790 5.895 -2.420 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.116 7.456 -4.089 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.974 8.250 -3.022 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.656 9.489 -1.914 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.928 8.371 -2.365 1.00 0.00 H new ATOM 0 HE1 MET A 29 9.479 9.866 -5.377 1.00 0.00 H new ATOM 0 HE2 MET A 29 9.728 9.518 -3.650 1.00 0.00 H new ATOM 0 HE3 MET A 29 9.082 8.257 -4.727 1.00 0.00 H new ATOM 457 N LYS A 30 6.561 5.681 0.098 1.00 0.00 N ATOM 458 CA LYS A 30 6.931 5.634 1.538 1.00 0.00 C ATOM 459 C LYS A 30 8.374 5.059 1.732 1.00 0.00 C ATOM 460 O LYS A 30 9.235 5.698 2.337 1.00 0.00 O ATOM 461 CB LYS A 30 5.823 4.916 2.382 1.00 0.00 C ATOM 462 CG LYS A 30 4.570 5.742 2.790 1.00 0.00 C ATOM 463 CD LYS A 30 3.305 5.509 1.921 1.00 0.00 C ATOM 464 CE LYS A 30 2.038 6.309 2.303 1.00 0.00 C ATOM 465 NZ LYS A 30 2.106 6.807 3.693 1.00 0.00 N ATOM 0 H LYS A 30 6.524 4.752 -0.321 1.00 0.00 H new ATOM 0 HA LYS A 30 6.975 6.650 1.929 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.482 4.048 1.817 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.288 4.541 3.294 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.325 5.510 3.827 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.826 6.801 2.752 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.556 5.744 0.887 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.060 4.448 1.956 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.919 7.150 1.620 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.158 5.676 2.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.189 7.220 3.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.330 6.019 4.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.847 7.533 3.766 1.00 0.00 H new ATOM 478 N ALA A 31 8.691 3.924 1.102 1.00 0.00 N ATOM 479 CA ALA A 31 10.069 3.358 1.122 1.00 0.00 C ATOM 480 C ALA A 31 10.489 2.682 -0.223 1.00 0.00 C ATOM 481 O ALA A 31 9.892 2.800 -1.293 1.00 0.00 O ATOM 482 CB ALA A 31 10.114 2.412 2.337 1.00 0.00 C ATOM 0 H ALA A 31 8.022 3.369 0.568 1.00 0.00 H new ATOM 0 HA ALA A 31 10.812 4.149 1.223 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.103 1.961 2.410 1.00 0.00 H new ATOM 0 HB2 ALA A 31 9.905 2.977 3.246 1.00 0.00 H new ATOM 0 HB3 ALA A 31 9.366 1.629 2.216 1.00 0.00 H new TER 488 ALA A 31