USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 9 GLN : amide:sc= -0.457 K(o=-0.46,f=-4.2!) USER MOD Single : A 11 SER OG : rot 170:sc= 0.639 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.0693 X(o=-0.069,f=0) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.311 F(o=-2.6!,f=-0.31) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.155 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 159:sc= 0.039 USER MOD ----------------------------------------------------------------- ATOM 15 N ILE A 2 -7.135 -7.084 -1.532 1.00 0.00 N ATOM 16 CA ILE A 2 -6.681 -6.259 -0.420 1.00 0.00 C ATOM 17 C ILE A 2 -5.382 -5.523 -0.754 1.00 0.00 C ATOM 18 O ILE A 2 -5.119 -4.468 -0.189 1.00 0.00 O ATOM 19 CB ILE A 2 -6.542 -7.125 0.839 1.00 0.00 C ATOM 20 CG1 ILE A 2 -6.456 -6.349 2.160 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.310 -8.042 0.797 1.00 0.00 C ATOM 22 CD1 ILE A 2 -7.777 -5.745 2.622 1.00 0.00 C ATOM 0 HA ILE A 2 -7.427 -5.488 -0.229 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.470 -7.697 0.823 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.085 -7.018 2.937 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.723 -5.549 2.051 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.263 -8.631 1.713 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.383 -8.711 -0.061 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.408 -7.436 0.709 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.626 -5.215 3.562 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.142 -5.048 1.867 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.509 -6.539 2.767 1.00 0.00 H new ATOM 34 N CYS A 3 -4.565 -6.035 -1.677 1.00 0.00 N ATOM 35 CA CYS A 3 -3.418 -5.259 -2.142 1.00 0.00 C ATOM 36 C CYS A 3 -3.881 -3.952 -2.767 1.00 0.00 C ATOM 37 O CYS A 3 -3.385 -2.882 -2.417 1.00 0.00 O ATOM 38 CB CYS A 3 -2.555 -6.026 -3.147 1.00 0.00 C ATOM 39 SG CYS A 3 -0.819 -6.050 -2.687 1.00 0.00 S ATOM 0 H CYS A 3 -4.671 -6.955 -2.105 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.803 -5.057 -1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.920 -7.050 -3.227 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.660 -5.572 -4.132 1.00 0.00 H new ATOM 44 N ASP A 4 -4.854 -4.036 -3.679 1.00 0.00 N ATOM 45 CA ASP A 4 -5.419 -2.841 -4.297 1.00 0.00 C ATOM 46 C ASP A 4 -5.940 -1.921 -3.204 1.00 0.00 C ATOM 47 O ASP A 4 -5.673 -0.719 -3.220 1.00 0.00 O ATOM 48 CB ASP A 4 -6.556 -3.166 -5.272 1.00 0.00 C ATOM 49 CG ASP A 4 -7.200 -1.872 -5.721 1.00 0.00 C ATOM 50 OD1 ASP A 4 -6.573 -1.184 -6.549 1.00 0.00 O ATOM 51 OD2 ASP A 4 -8.311 -1.567 -5.235 1.00 0.00 O ATOM 0 H ASP A 4 -5.262 -4.914 -4.001 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.628 -2.358 -4.871 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -6.170 -3.714 -6.132 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.294 -3.807 -4.790 1.00 0.00 H new ATOM 56 N ILE A 5 -6.661 -2.511 -2.247 1.00 0.00 N ATOM 57 CA ILE A 5 -7.218 -1.786 -1.122 1.00 0.00 C ATOM 58 C ILE A 5 -6.122 -1.005 -0.418 1.00 0.00 C ATOM 59 O ILE A 5 -6.243 0.206 -0.296 1.00 0.00 O ATOM 60 CB ILE A 5 -7.975 -2.704 -0.142 1.00 0.00 C ATOM 61 CG1 ILE A 5 -9.115 -3.400 -0.899 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.492 -1.926 1.075 1.00 0.00 C ATOM 63 CD1 ILE A 5 -10.107 -4.193 -0.049 1.00 0.00 C ATOM 0 H ILE A 5 -6.871 -3.509 -2.239 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.958 -1.086 -1.511 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.291 -3.458 0.248 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.669 -2.643 -1.455 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.676 -4.076 -1.633 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.020 -2.606 1.744 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.651 -1.477 1.604 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.172 -1.142 0.743 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.865 -4.638 -0.694 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.578 -4.981 0.487 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.587 -3.526 0.667 1.00 0.00 H new ATOM 75 N ALA A 6 -5.078 -1.680 0.054 1.00 0.00 N ATOM 76 CA ALA A 6 -3.998 -1.089 0.825 1.00 0.00 C ATOM 77 C ALA A 6 -3.338 0.039 0.050 1.00 0.00 C ATOM 78 O ALA A 6 -2.967 1.053 0.638 1.00 0.00 O ATOM 79 CB ALA A 6 -2.951 -2.169 1.125 1.00 0.00 C ATOM 0 H ALA A 6 -4.960 -2.682 -0.096 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.407 -0.685 1.751 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.136 -1.735 1.704 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.413 -2.975 1.696 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.560 -2.566 0.189 1.00 0.00 H new ATOM 85 N ILE A 7 -3.178 -0.128 -1.260 1.00 0.00 N ATOM 86 CA ILE A 7 -2.590 0.910 -2.085 1.00 0.00 C ATOM 87 C ILE A 7 -3.557 2.091 -2.193 1.00 0.00 C ATOM 88 O ILE A 7 -3.147 3.241 -2.042 1.00 0.00 O ATOM 89 CB ILE A 7 -2.117 0.353 -3.429 1.00 0.00 C ATOM 90 CG1 ILE A 7 -1.072 -0.752 -3.189 1.00 0.00 C ATOM 91 CG2 ILE A 7 -1.452 1.488 -4.220 1.00 0.00 C ATOM 92 CD1 ILE A 7 -0.937 -1.662 -4.406 1.00 0.00 C ATOM 0 H ILE A 7 -3.448 -0.971 -1.767 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.685 1.293 -1.612 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.966 -0.055 -3.978 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.107 -0.299 -2.962 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.359 -1.344 -2.320 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.108 1.108 -5.182 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.173 2.289 -4.383 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.602 1.874 -3.658 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.192 -2.431 -4.204 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.897 -2.133 -4.616 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.626 -1.073 -5.268 1.00 0.00 H new ATOM 104 N ALA A 8 -4.847 1.822 -2.401 1.00 0.00 N ATOM 105 CA ALA A 8 -5.866 2.857 -2.499 1.00 0.00 C ATOM 106 C ALA A 8 -6.014 3.603 -1.168 1.00 0.00 C ATOM 107 O ALA A 8 -6.278 4.805 -1.142 1.00 0.00 O ATOM 108 CB ALA A 8 -7.193 2.213 -2.907 1.00 0.00 C ATOM 0 H ALA A 8 -5.211 0.875 -2.506 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.569 3.585 -3.254 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.962 2.981 -2.983 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.077 1.720 -3.872 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.487 1.478 -2.157 1.00 0.00 H new ATOM 114 N GLN A 9 -5.875 2.873 -0.065 1.00 0.00 N ATOM 115 CA GLN A 9 -5.895 3.335 1.316 1.00 0.00 C ATOM 116 C GLN A 9 -4.501 3.823 1.751 1.00 0.00 C ATOM 117 O GLN A 9 -4.336 4.282 2.882 1.00 0.00 O ATOM 118 CB GLN A 9 -6.469 2.193 2.188 1.00 0.00 C ATOM 119 CG GLN A 9 -7.997 2.175 1.969 1.00 0.00 C ATOM 120 CD GLN A 9 -8.818 1.156 2.761 1.00 0.00 C ATOM 121 OE1 GLN A 9 -8.319 0.347 3.531 1.00 0.00 O ATOM 122 NE2 GLN A 9 -10.134 1.182 2.579 1.00 0.00 N ATOM 0 H GLN A 9 -5.735 1.864 -0.120 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.541 4.205 1.436 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.029 1.236 1.907 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.233 2.356 3.240 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.381 3.168 2.202 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.182 2.003 0.909 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -10.547 1.858 1.936 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.731 0.526 3.082 1.00 0.00 H new ATOM 131 N CYS A 10 -3.528 3.750 0.834 1.00 0.00 N ATOM 132 CA CYS A 10 -2.118 4.066 0.958 1.00 0.00 C ATOM 133 C CYS A 10 -1.637 3.852 2.377 1.00 0.00 C ATOM 134 O CYS A 10 -1.542 4.780 3.174 1.00 0.00 O ATOM 135 CB CYS A 10 -1.745 5.447 0.452 1.00 0.00 C ATOM 136 SG CYS A 10 -2.831 6.861 0.673 1.00 0.00 S ATOM 0 H CYS A 10 -3.744 3.433 -0.111 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.600 3.368 0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.792 5.706 0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.564 5.352 -0.619 1.00 0.00 H new ATOM 141 N SER A 11 -1.364 2.589 2.673 1.00 0.00 N ATOM 142 CA SER A 11 -1.083 2.084 4.004 1.00 0.00 C ATOM 143 C SER A 11 -0.062 0.953 3.921 1.00 0.00 C ATOM 144 O SER A 11 -0.393 -0.151 3.492 1.00 0.00 O ATOM 145 CB SER A 11 -2.393 1.586 4.618 1.00 0.00 C ATOM 146 OG SER A 11 -2.186 1.100 5.929 1.00 0.00 O ATOM 0 H SER A 11 -1.332 1.860 1.960 1.00 0.00 H new ATOM 0 HA SER A 11 -0.665 2.873 4.630 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.121 2.397 4.638 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.813 0.796 3.996 1.00 0.00 H new ATOM 0 HG SER A 11 -3.052 0.939 6.359 1.00 0.00 H new ATOM 152 N LEU A 12 1.165 1.192 4.388 1.00 0.00 N ATOM 153 CA LEU A 12 2.136 0.119 4.559 1.00 0.00 C ATOM 154 C LEU A 12 1.622 -0.864 5.622 1.00 0.00 C ATOM 155 O LEU A 12 1.934 -2.053 5.599 1.00 0.00 O ATOM 156 CB LEU A 12 3.522 0.662 4.944 1.00 0.00 C ATOM 157 CG LEU A 12 4.211 1.503 3.859 1.00 0.00 C ATOM 158 CD1 LEU A 12 3.810 2.973 3.928 1.00 0.00 C ATOM 159 CD2 LEU A 12 5.733 1.433 4.026 1.00 0.00 C ATOM 0 H LEU A 12 1.505 2.116 4.653 1.00 0.00 H new ATOM 0 HA LEU A 12 2.251 -0.400 3.607 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.421 1.268 5.844 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.168 -0.179 5.197 1.00 0.00 H new ATOM 0 HG LEU A 12 3.897 1.090 2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.322 3.527 3.142 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.732 3.063 3.792 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.088 3.381 4.900 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.212 2.033 3.252 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.010 1.819 5.007 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.061 0.397 3.938 1.00 0.00 H new ATOM 171 N THR A 13 0.797 -0.386 6.551 1.00 0.00 N ATOM 172 CA THR A 13 0.157 -1.250 7.517 1.00 0.00 C ATOM 173 C THR A 13 -0.737 -2.259 6.813 1.00 0.00 C ATOM 174 O THR A 13 -0.522 -3.467 6.923 1.00 0.00 O ATOM 175 CB THR A 13 -0.589 -0.394 8.546 1.00 0.00 C ATOM 176 OG1 THR A 13 0.289 0.589 9.055 1.00 0.00 O ATOM 177 CG2 THR A 13 -1.120 -1.245 9.697 1.00 0.00 C ATOM 0 H THR A 13 0.561 0.601 6.648 1.00 0.00 H new ATOM 0 HA THR A 13 0.903 -1.832 8.059 1.00 0.00 H new ATOM 0 HB THR A 13 -1.439 0.076 8.051 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.184 1.141 9.713 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.644 -0.608 10.409 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.808 -1.995 9.307 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.288 -1.740 10.197 1.00 0.00 H new ATOM 185 N LEU A 14 -1.711 -1.765 6.057 1.00 0.00 N ATOM 186 CA LEU A 14 -2.646 -2.614 5.341 1.00 0.00 C ATOM 187 C LEU A 14 -1.907 -3.483 4.324 1.00 0.00 C ATOM 188 O LEU A 14 -2.367 -4.565 3.973 1.00 0.00 O ATOM 189 CB LEU A 14 -3.738 -1.737 4.719 1.00 0.00 C ATOM 190 CG LEU A 14 -5.149 -2.309 4.827 1.00 0.00 C ATOM 191 CD1 LEU A 14 -6.158 -1.169 4.735 1.00 0.00 C ATOM 192 CD2 LEU A 14 -5.448 -3.284 3.705 1.00 0.00 C ATOM 0 H LEU A 14 -1.872 -0.766 5.926 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.136 -3.309 6.023 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.718 -0.759 5.200 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.503 -1.579 3.666 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.221 -2.833 5.780 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.168 -1.570 4.811 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.985 -0.464 5.548 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.042 -0.657 3.780 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.462 -3.669 3.818 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.358 -2.774 2.746 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.740 -4.111 3.744 1.00 0.00 H new ATOM 204 N CYS A 15 -0.720 -3.062 3.880 1.00 0.00 N ATOM 205 CA CYS A 15 0.044 -3.879 2.943 1.00 0.00 C ATOM 206 C CYS A 15 0.381 -5.236 3.540 1.00 0.00 C ATOM 207 O CYS A 15 0.524 -6.197 2.795 1.00 0.00 O ATOM 208 CB CYS A 15 1.321 -3.194 2.456 1.00 0.00 C ATOM 209 SG CYS A 15 1.083 -2.057 1.081 1.00 0.00 S ATOM 0 H CYS A 15 -0.278 -2.182 4.148 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.602 -4.019 2.076 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.765 -2.649 3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.037 -3.960 2.158 1.00 0.00 H new ATOM 214 N GLN A 16 0.492 -5.343 4.865 1.00 0.00 N ATOM 215 CA GLN A 16 0.750 -6.624 5.506 1.00 0.00 C ATOM 216 C GLN A 16 -0.455 -7.572 5.463 1.00 0.00 C ATOM 217 O GLN A 16 -0.282 -8.764 5.727 1.00 0.00 O ATOM 218 CB GLN A 16 1.237 -6.389 6.932 1.00 0.00 C ATOM 219 CG GLN A 16 2.644 -5.778 6.932 1.00 0.00 C ATOM 220 CD GLN A 16 2.917 -5.106 8.262 1.00 0.00 C ATOM 221 OE1 GLN A 16 3.328 -5.748 9.229 1.00 0.00 O ATOM 222 NE2 GLN A 16 2.630 -3.817 8.345 1.00 0.00 N ATOM 0 H GLN A 16 0.407 -4.557 5.510 1.00 0.00 H new ATOM 0 HA GLN A 16 1.532 -7.130 4.939 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.547 -5.725 7.452 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.245 -7.332 7.479 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.387 -6.554 6.748 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.734 -5.053 6.123 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.292 -3.316 7.524 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.747 -3.324 9.230 1.00 0.00 H new ATOM 231 N ASP A 17 -1.658 -7.094 5.127 1.00 0.00 N ATOM 232 CA ASP A 17 -2.759 -8.005 4.822 1.00 0.00 C ATOM 233 C ASP A 17 -2.471 -8.608 3.450 1.00 0.00 C ATOM 234 O ASP A 17 -2.701 -9.796 3.229 1.00 0.00 O ATOM 235 CB ASP A 17 -4.131 -7.306 4.767 1.00 0.00 C ATOM 236 CG ASP A 17 -4.763 -7.017 6.111 1.00 0.00 C ATOM 237 OD1 ASP A 17 -4.073 -6.559 7.045 1.00 0.00 O ATOM 238 OD2 ASP A 17 -5.996 -7.201 6.216 1.00 0.00 O ATOM 0 H ASP A 17 -1.889 -6.103 5.061 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.816 -8.750 5.615 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.020 -6.366 4.226 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.814 -7.928 4.189 1.00 0.00 H new ATOM 243 N CYS A 18 -1.913 -7.811 2.536 1.00 0.00 N ATOM 244 CA CYS A 18 -1.591 -8.283 1.197 1.00 0.00 C ATOM 245 C CYS A 18 -0.375 -9.198 1.240 1.00 0.00 C ATOM 246 O CYS A 18 0.507 -9.071 2.088 1.00 0.00 O ATOM 247 CB CYS A 18 -1.359 -7.126 0.219 1.00 0.00 C ATOM 248 SG CYS A 18 -0.751 -7.694 -1.394 1.00 0.00 S ATOM 0 H CYS A 18 -1.676 -6.833 2.704 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.450 -8.846 0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.291 -6.579 0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.641 -6.428 0.650 1.00 0.00 H new ATOM 253 N GLU A 19 -0.378 -10.194 0.365 1.00 0.00 N ATOM 254 CA GLU A 19 0.677 -11.165 0.196 1.00 0.00 C ATOM 255 C GLU A 19 2.024 -10.463 0.000 1.00 0.00 C ATOM 256 O GLU A 19 2.954 -10.643 0.786 1.00 0.00 O ATOM 257 CB GLU A 19 0.265 -12.025 -0.992 1.00 0.00 C ATOM 258 CG GLU A 19 1.219 -13.143 -1.397 1.00 0.00 C ATOM 259 CD GLU A 19 0.646 -13.811 -2.624 1.00 0.00 C ATOM 260 OE1 GLU A 19 0.924 -13.302 -3.726 1.00 0.00 O ATOM 261 OE2 GLU A 19 -0.138 -14.768 -2.471 1.00 0.00 O ATOM 0 H GLU A 19 -1.158 -10.348 -0.274 1.00 0.00 H new ATOM 0 HA GLU A 19 0.812 -11.795 1.075 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.704 -12.470 -0.769 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.124 -11.371 -1.852 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.211 -12.743 -1.607 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.331 -13.863 -0.586 1.00 0.00 H new ATOM 268 N ASN A 20 2.142 -9.685 -1.074 1.00 0.00 N ATOM 269 CA ASN A 20 3.415 -9.215 -1.598 1.00 0.00 C ATOM 270 C ASN A 20 3.906 -7.953 -0.886 1.00 0.00 C ATOM 271 O ASN A 20 4.208 -6.941 -1.518 1.00 0.00 O ATOM 272 CB ASN A 20 3.304 -9.060 -3.121 1.00 0.00 C ATOM 273 CG ASN A 20 2.291 -8.024 -3.616 1.00 0.00 C ATOM 274 OD1 ASN A 20 2.697 -6.769 -3.720 1.00 0.00 O flip ATOM 275 ND2 ASN A 20 1.154 -8.348 -3.947 1.00 0.00 N flip ATOM 0 H ASN A 20 1.339 -9.360 -1.612 1.00 0.00 H new ATOM 0 HA ASN A 20 4.186 -9.957 -1.393 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.286 -8.795 -3.512 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.042 -10.028 -3.547 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.855 -9.319 -3.861 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.508 -7.646 -4.308 1.00 0.00 H new ATOM 282 N THR A 21 4.028 -8.028 0.437 1.00 0.00 N ATOM 283 CA THR A 21 4.263 -6.918 1.345 1.00 0.00 C ATOM 284 C THR A 21 5.148 -5.793 0.787 1.00 0.00 C ATOM 285 O THR A 21 4.614 -4.717 0.551 1.00 0.00 O ATOM 286 CB THR A 21 4.681 -7.454 2.716 1.00 0.00 C ATOM 287 OG1 THR A 21 4.074 -8.719 2.908 1.00 0.00 O ATOM 288 CG2 THR A 21 4.288 -6.500 3.847 1.00 0.00 C ATOM 0 H THR A 21 3.961 -8.919 0.929 1.00 0.00 H new ATOM 0 HA THR A 21 3.317 -6.392 1.472 1.00 0.00 H new ATOM 0 HB THR A 21 5.767 -7.545 2.740 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.334 -9.077 3.782 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.603 -6.919 4.803 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.774 -5.536 3.695 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.206 -6.365 3.849 1.00 0.00 H new ATOM 296 N PRO A 22 6.448 -5.974 0.512 1.00 0.00 N ATOM 297 CA PRO A 22 7.291 -4.861 0.088 1.00 0.00 C ATOM 298 C PRO A 22 6.904 -4.303 -1.277 1.00 0.00 C ATOM 299 O PRO A 22 7.050 -3.112 -1.532 1.00 0.00 O ATOM 300 CB PRO A 22 8.703 -5.431 0.024 1.00 0.00 C ATOM 301 CG PRO A 22 8.481 -6.911 -0.259 1.00 0.00 C ATOM 302 CD PRO A 22 7.217 -7.209 0.545 1.00 0.00 C ATOM 0 HA PRO A 22 7.189 -4.030 0.786 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.291 -4.957 -0.762 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.240 -5.278 0.960 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.342 -7.105 -1.322 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.324 -7.519 0.069 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.656 -8.035 0.107 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.459 -7.496 1.568 1.00 0.00 H new ATOM 310 N ILE A 23 6.423 -5.141 -2.187 1.00 0.00 N ATOM 311 CA ILE A 23 5.975 -4.660 -3.483 1.00 0.00 C ATOM 312 C ILE A 23 4.739 -3.777 -3.267 1.00 0.00 C ATOM 313 O ILE A 23 4.575 -2.736 -3.908 1.00 0.00 O ATOM 314 CB ILE A 23 5.781 -5.858 -4.417 1.00 0.00 C ATOM 315 CG1 ILE A 23 7.162 -6.410 -4.795 1.00 0.00 C ATOM 316 CG2 ILE A 23 4.929 -5.544 -5.655 1.00 0.00 C ATOM 317 CD1 ILE A 23 7.776 -5.706 -6.000 1.00 0.00 C ATOM 0 H ILE A 23 6.334 -6.148 -2.051 1.00 0.00 H new ATOM 0 HA ILE A 23 6.710 -4.027 -3.981 1.00 0.00 H new ATOM 0 HB ILE A 23 5.210 -6.617 -3.881 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.833 -6.310 -3.942 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.075 -7.475 -5.009 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.835 -6.440 -6.269 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.939 -5.214 -5.341 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.407 -4.755 -6.235 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.751 -6.141 -6.218 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.123 -5.828 -6.864 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.893 -4.645 -5.781 1.00 0.00 H new ATOM 329 N CYS A 24 3.882 -4.169 -2.326 1.00 0.00 N ATOM 330 CA CYS A 24 2.743 -3.364 -1.918 1.00 0.00 C ATOM 331 C CYS A 24 3.207 -2.061 -1.268 1.00 0.00 C ATOM 332 O CYS A 24 2.762 -0.995 -1.679 1.00 0.00 O ATOM 333 CB CYS A 24 1.809 -4.173 -1.021 1.00 0.00 C ATOM 334 SG CYS A 24 0.356 -3.264 -0.459 1.00 0.00 S ATOM 0 H CYS A 24 3.962 -5.055 -1.827 1.00 0.00 H new ATOM 0 HA CYS A 24 2.169 -3.085 -2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.482 -5.061 -1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.367 -4.518 -0.151 1.00 0.00 H new ATOM 339 N GLU A 25 4.132 -2.119 -0.304 1.00 0.00 N ATOM 340 CA GLU A 25 4.765 -0.958 0.312 1.00 0.00 C ATOM 341 C GLU A 25 5.243 0.003 -0.780 1.00 0.00 C ATOM 342 O GLU A 25 4.966 1.199 -0.767 1.00 0.00 O ATOM 343 CB GLU A 25 5.956 -1.441 1.159 1.00 0.00 C ATOM 344 CG GLU A 25 5.577 -2.117 2.484 1.00 0.00 C ATOM 345 CD GLU A 25 6.807 -2.370 3.334 1.00 0.00 C ATOM 346 OE1 GLU A 25 7.848 -2.770 2.772 1.00 0.00 O ATOM 347 OE2 GLU A 25 6.736 -2.136 4.558 1.00 0.00 O ATOM 0 H GLU A 25 4.468 -3.003 0.077 1.00 0.00 H new ATOM 0 HA GLU A 25 4.054 -0.433 0.950 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.544 -2.142 0.566 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.599 -0.588 1.375 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.876 -1.487 3.031 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.069 -3.060 2.283 1.00 0.00 H new ATOM 354 N LEU A 26 5.978 -0.536 -1.743 1.00 0.00 N ATOM 355 CA LEU A 26 6.531 0.204 -2.858 1.00 0.00 C ATOM 356 C LEU A 26 5.415 0.891 -3.641 1.00 0.00 C ATOM 357 O LEU A 26 5.519 2.084 -3.933 1.00 0.00 O ATOM 358 CB LEU A 26 7.384 -0.770 -3.674 1.00 0.00 C ATOM 359 CG LEU A 26 8.296 -0.121 -4.718 1.00 0.00 C ATOM 360 CD1 LEU A 26 9.502 -1.038 -4.904 1.00 0.00 C ATOM 361 CD2 LEU A 26 7.580 0.046 -6.059 1.00 0.00 C ATOM 0 H LEU A 26 6.210 -1.529 -1.766 1.00 0.00 H new ATOM 0 HA LEU A 26 7.180 1.018 -2.536 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.000 -1.351 -2.988 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.721 -1.472 -4.180 1.00 0.00 H new ATOM 0 HG LEU A 26 8.593 0.870 -4.375 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.177 -0.607 -5.644 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.026 -1.147 -3.955 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.166 -2.016 -5.247 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.256 0.510 -6.777 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.271 -0.931 -6.430 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.702 0.678 -5.926 1.00 0.00 H new ATOM 373 N ALA A 27 4.338 0.171 -3.953 1.00 0.00 N ATOM 374 CA ALA A 27 3.185 0.774 -4.606 1.00 0.00 C ATOM 375 C ALA A 27 2.583 1.889 -3.744 1.00 0.00 C ATOM 376 O ALA A 27 2.267 2.954 -4.259 1.00 0.00 O ATOM 377 CB ALA A 27 2.144 -0.291 -4.946 1.00 0.00 C ATOM 0 H ALA A 27 4.243 -0.827 -3.763 1.00 0.00 H new ATOM 0 HA ALA A 27 3.519 1.228 -5.539 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.289 0.178 -5.433 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.584 -1.029 -5.617 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.815 -0.783 -4.031 1.00 0.00 H new ATOM 383 N VAL A 28 2.444 1.673 -2.436 1.00 0.00 N ATOM 384 CA VAL A 28 1.912 2.660 -1.504 1.00 0.00 C ATOM 385 C VAL A 28 2.732 3.956 -1.559 1.00 0.00 C ATOM 386 O VAL A 28 2.177 5.051 -1.671 1.00 0.00 O ATOM 387 CB VAL A 28 1.828 2.058 -0.092 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.696 3.118 0.998 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.647 1.098 0.038 1.00 0.00 C ATOM 0 H VAL A 28 2.703 0.793 -1.990 1.00 0.00 H new ATOM 0 HA VAL A 28 0.897 2.929 -1.797 1.00 0.00 H new ATOM 0 HB VAL A 28 2.768 1.524 0.047 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.641 2.633 1.973 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.562 3.779 0.970 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.790 3.701 0.831 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.618 0.691 1.049 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.281 1.633 -0.164 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.760 0.284 -0.678 1.00 0.00 H new ATOM 399 N LYS A 29 4.062 3.851 -1.477 1.00 0.00 N ATOM 400 CA LYS A 29 4.937 4.987 -1.644 1.00 0.00 C ATOM 401 C LYS A 29 4.723 5.604 -3.029 1.00 0.00 C ATOM 402 O LYS A 29 4.709 6.825 -3.174 1.00 0.00 O ATOM 403 CB LYS A 29 6.376 4.546 -1.376 1.00 0.00 C ATOM 404 CG LYS A 29 6.573 4.019 0.053 1.00 0.00 C ATOM 405 CD LYS A 29 8.039 3.647 0.315 1.00 0.00 C ATOM 406 CE LYS A 29 8.787 4.702 1.138 1.00 0.00 C ATOM 407 NZ LYS A 29 8.857 6.034 0.504 1.00 0.00 N ATOM 0 H LYS A 29 4.549 2.974 -1.293 1.00 0.00 H new ATOM 0 HA LYS A 29 4.708 5.774 -0.926 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.653 3.768 -2.088 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.048 5.387 -1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.255 4.777 0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.940 3.145 0.211 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.078 2.692 0.838 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.549 3.509 -0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.300 4.800 2.108 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.801 4.348 1.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.378 6.687 1.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.348 5.958 -0.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.894 6.396 0.350 1.00 0.00 H new ATOM 421 N GLY A 30 4.531 4.762 -4.041 1.00 0.00 N ATOM 422 CA GLY A 30 4.105 5.173 -5.365 1.00 0.00 C ATOM 423 C GLY A 30 2.859 6.064 -5.327 1.00 0.00 C ATOM 424 O GLY A 30 2.875 7.164 -5.882 1.00 0.00 O ATOM 0 H GLY A 30 4.672 3.755 -3.956 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.917 5.710 -5.855 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.898 4.289 -5.968 1.00 0.00 H new ATOM 428 N SER A 31 1.785 5.640 -4.664 1.00 0.00 N ATOM 429 CA SER A 31 0.465 6.195 -4.910 1.00 0.00 C ATOM 430 C SER A 31 0.254 7.483 -4.123 1.00 0.00 C ATOM 431 O SER A 31 -0.224 8.467 -4.686 1.00 0.00 O ATOM 432 CB SER A 31 -0.613 5.151 -4.583 1.00 0.00 C ATOM 433 OG SER A 31 -0.456 4.633 -3.273 1.00 0.00 O ATOM 0 H SER A 31 1.808 4.911 -3.951 1.00 0.00 H new ATOM 0 HA SER A 31 0.385 6.450 -5.967 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.600 5.603 -4.680 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.563 4.336 -5.306 1.00 0.00 H new ATOM 0 HG SER A 31 -1.305 4.250 -2.969 1.00 0.00 H new ATOM 439 N CYS A 32 0.584 7.494 -2.833 1.00 0.00 N ATOM 440 CA CYS A 32 0.310 8.637 -1.958 1.00 0.00 C ATOM 441 C CYS A 32 1.613 9.291 -1.536 1.00 0.00 C ATOM 442 O CYS A 32 2.653 8.622 -1.497 1.00 0.00 O ATOM 443 CB CYS A 32 -0.451 8.192 -0.713 1.00 0.00 C ATOM 444 SG CYS A 32 -2.228 8.004 -0.968 1.00 0.00 S ATOM 0 H CYS A 32 1.047 6.715 -2.364 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.299 9.351 -2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.041 7.242 -0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.283 8.918 0.082 1.00 0.00 H new