USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 174 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 ASP N :NH3+ -179:sc= -0.199 (180deg=-0.244) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.751 K(o=0.75,f=-3.5!) USER MOD Single : A 15 HIS : no HD1:sc= -0.159 X(o=-0.16,f=-0.0017) USER MOD Single : A 17 SER OG : rot 64:sc= 0.147 USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= -0.048 (180deg=-0.309) USER MOD Single : A 21 MET CE :methyl -160:sc= -0.19 (180deg=-0.815) USER MOD Single : A 24 LYS NZ :NH3+ 164:sc= -0.0528 (180deg=-0.376) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.785 -4.568 -4.546 1.00 0.00 N ATOM 2 CA ASP A 1 -7.789 -3.259 -5.251 1.00 0.00 C ATOM 3 C ASP A 1 -9.212 -2.803 -5.561 1.00 0.00 C ATOM 4 O ASP A 1 -9.482 -2.263 -6.634 1.00 0.00 O ATOM 5 CB ASP A 1 -6.987 -3.402 -6.545 1.00 0.00 C ATOM 6 CG ASP A 1 -5.549 -3.815 -6.292 1.00 0.00 C ATOM 7 OD1 ASP A 1 -4.830 -3.064 -5.601 1.00 0.00 O ATOM 8 OD2 ASP A 1 -5.145 -4.889 -6.786 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.805 -4.845 -4.333 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.322 -4.486 -3.659 1.00 0.00 H new ATOM 0 H3 ASP A 1 -8.225 -5.290 -5.152 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.336 -2.504 -4.608 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -7.467 -4.141 -7.187 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.001 -2.455 -7.084 1.00 0.00 H new ATOM 15 N THR A 2 -10.119 -3.021 -4.614 1.00 0.00 N ATOM 16 CA THR A 2 -11.512 -2.629 -4.786 1.00 0.00 C ATOM 17 C THR A 2 -12.055 -1.967 -3.523 1.00 0.00 C ATOM 18 O THR A 2 -12.624 -0.878 -3.576 1.00 0.00 O ATOM 19 CB THR A 2 -12.395 -3.840 -5.141 1.00 0.00 C ATOM 20 OG1 THR A 2 -11.930 -4.449 -6.352 1.00 0.00 O ATOM 21 CG2 THR A 2 -13.850 -3.424 -5.307 1.00 0.00 C ATOM 0 H THR A 2 -9.914 -3.467 -3.720 1.00 0.00 H new ATOM 0 HA THR A 2 -11.543 -1.914 -5.609 1.00 0.00 H new ATOM 0 HB THR A 2 -12.329 -4.557 -4.323 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.496 -5.219 -6.569 1.00 0.00 H new ATOM 0 HG21 THR A 2 -14.452 -4.298 -5.557 1.00 0.00 H new ATOM 0 HG22 THR A 2 -14.212 -2.988 -4.376 1.00 0.00 H new ATOM 0 HG23 THR A 2 -13.929 -2.688 -6.107 1.00 0.00 H new ATOM 29 N HIS A 3 -11.871 -2.638 -2.390 1.00 0.00 N ATOM 30 CA HIS A 3 -12.336 -2.124 -1.107 1.00 0.00 C ATOM 31 C HIS A 3 -11.356 -1.100 -0.538 1.00 0.00 C ATOM 32 O HIS A 3 -10.880 -1.244 0.588 1.00 0.00 O ATOM 33 CB HIS A 3 -12.536 -3.276 -0.115 1.00 0.00 C ATOM 34 CG HIS A 3 -11.325 -4.140 0.056 1.00 0.00 C ATOM 35 ND1 HIS A 3 -10.761 -4.861 -0.976 1.00 0.00 N ATOM 36 CD2 HIS A 3 -10.568 -4.400 1.150 1.00 0.00 C ATOM 37 CE1 HIS A 3 -9.712 -5.526 -0.526 1.00 0.00 C ATOM 38 NE2 HIS A 3 -9.573 -5.262 0.760 1.00 0.00 N ATOM 0 H HIS A 3 -11.402 -3.542 -2.335 1.00 0.00 H new ATOM 0 HA HIS A 3 -13.292 -1.625 -1.268 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -12.818 -2.864 0.854 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -13.368 -3.894 -0.453 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -10.719 -4.003 2.143 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -9.077 -6.175 -1.110 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -8.844 -5.638 1.366 1.00 0.00 H new ATOM 47 N PHE A 4 -11.054 -0.070 -1.326 1.00 0.00 N ATOM 48 CA PHE A 4 -10.122 0.974 -0.901 1.00 0.00 C ATOM 49 C PHE A 4 -10.510 1.531 0.469 1.00 0.00 C ATOM 50 O PHE A 4 -11.495 2.260 0.595 1.00 0.00 O ATOM 51 CB PHE A 4 -10.076 2.113 -1.924 1.00 0.00 C ATOM 52 CG PHE A 4 -9.555 1.705 -3.276 1.00 0.00 C ATOM 53 CD1 PHE A 4 -10.403 1.169 -4.233 1.00 0.00 C ATOM 54 CD2 PHE A 4 -8.216 1.870 -3.590 1.00 0.00 C ATOM 55 CE1 PHE A 4 -9.924 0.802 -5.477 1.00 0.00 C ATOM 56 CE2 PHE A 4 -7.731 1.505 -4.832 1.00 0.00 C ATOM 57 CZ PHE A 4 -8.585 0.970 -5.775 1.00 0.00 C ATOM 0 H PHE A 4 -11.440 0.064 -2.261 1.00 0.00 H new ATOM 0 HA PHE A 4 -9.133 0.521 -0.829 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -11.080 2.522 -2.042 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -9.449 2.914 -1.532 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -11.450 1.037 -4.004 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.543 2.289 -2.856 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -10.594 0.385 -6.214 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.685 1.638 -5.064 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.207 0.683 -6.745 1.00 0.00 H new ATOM 67 N PRO A 5 -9.730 1.198 1.516 1.00 0.00 N ATOM 68 CA PRO A 5 -9.983 1.667 2.875 1.00 0.00 C ATOM 69 C PRO A 5 -9.326 3.018 3.147 1.00 0.00 C ATOM 70 O PRO A 5 -9.470 3.955 2.362 1.00 0.00 O ATOM 71 CB PRO A 5 -9.346 0.565 3.718 1.00 0.00 C ATOM 72 CG PRO A 5 -8.179 0.104 2.910 1.00 0.00 C ATOM 73 CD PRO A 5 -8.531 0.340 1.459 1.00 0.00 C ATOM 0 HA PRO A 5 -11.040 1.831 3.083 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.031 0.942 4.691 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -10.047 -0.249 3.903 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.278 0.654 3.183 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.976 -0.951 3.092 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.716 0.829 0.925 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.735 -0.597 0.941 1.00 0.00 H new ATOM 81 N ILE A 6 -8.591 3.109 4.253 1.00 0.00 N ATOM 82 CA ILE A 6 -7.901 4.338 4.612 1.00 0.00 C ATOM 83 C ILE A 6 -6.742 4.583 3.656 1.00 0.00 C ATOM 84 O ILE A 6 -6.363 5.727 3.399 1.00 0.00 O ATOM 85 CB ILE A 6 -7.387 4.287 6.063 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.569 3.011 6.292 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.555 4.366 7.037 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.086 2.841 7.717 1.00 0.00 C ATOM 0 H ILE A 6 -8.460 2.344 4.914 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.613 5.160 4.535 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.737 5.144 6.239 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.176 2.148 6.019 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.707 3.019 5.625 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.179 4.329 8.060 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.095 5.300 6.882 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.228 3.525 6.867 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.515 1.916 7.800 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.451 3.684 7.989 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.943 2.800 8.389 1.00 0.00 H new ATOM 100 N CYS A 7 -6.191 3.492 3.127 1.00 0.00 N ATOM 101 CA CYS A 7 -5.080 3.562 2.185 1.00 0.00 C ATOM 102 C CYS A 7 -3.855 4.222 2.803 1.00 0.00 C ATOM 103 O CYS A 7 -3.268 5.129 2.212 1.00 0.00 O ATOM 104 CB CYS A 7 -5.496 4.317 0.921 1.00 0.00 C ATOM 105 SG CYS A 7 -6.687 3.421 -0.126 1.00 0.00 S ATOM 0 H CYS A 7 -6.500 2.543 3.338 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.813 2.538 1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.931 5.274 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.605 4.536 0.333 1.00 0.00 H new ATOM 110 N ILE A 8 -3.464 3.758 3.986 1.00 0.00 N ATOM 111 CA ILE A 8 -2.291 4.308 4.662 1.00 0.00 C ATOM 112 C ILE A 8 -1.092 4.328 3.718 1.00 0.00 C ATOM 113 O ILE A 8 -0.792 3.331 3.061 1.00 0.00 O ATOM 114 CB ILE A 8 -1.923 3.506 5.925 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.778 2.019 5.590 1.00 0.00 C ATOM 116 CG2 ILE A 8 -2.965 3.719 7.010 1.00 0.00 C ATOM 117 CD1 ILE A 8 -1.348 1.170 6.768 1.00 0.00 C ATOM 0 H ILE A 8 -3.936 3.010 4.493 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.546 5.324 4.963 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.964 3.865 6.300 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.730 1.646 5.213 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.050 1.906 4.787 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.691 3.146 7.896 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.015 4.778 7.264 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.939 3.386 6.650 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.266 0.129 6.456 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.381 1.516 7.132 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.087 1.253 7.565 1.00 0.00 H new ATOM 129 N PHE A 9 -0.417 5.471 3.646 1.00 0.00 N ATOM 130 CA PHE A 9 0.740 5.617 2.769 1.00 0.00 C ATOM 131 C PHE A 9 1.855 4.653 3.161 1.00 0.00 C ATOM 132 O PHE A 9 2.038 4.335 4.336 1.00 0.00 O ATOM 133 CB PHE A 9 1.257 7.057 2.787 1.00 0.00 C ATOM 134 CG PHE A 9 2.388 7.306 1.824 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.320 6.854 0.511 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.521 7.993 2.232 1.00 0.00 C ATOM 137 CE1 PHE A 9 3.360 7.084 -0.370 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.563 8.225 1.354 1.00 0.00 C ATOM 139 CZ PHE A 9 4.482 7.770 0.052 1.00 0.00 C ATOM 0 H PHE A 9 -0.650 6.307 4.182 1.00 0.00 H new ATOM 0 HA PHE A 9 0.419 5.374 1.756 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.435 7.732 2.550 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.590 7.302 3.796 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.445 6.317 0.176 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.590 8.351 3.248 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.295 6.728 -1.387 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.440 8.761 1.685 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.295 7.951 -0.635 1.00 0.00 H new ATOM 149 N CYS A 10 2.591 4.193 2.158 1.00 0.00 N ATOM 150 CA CYS A 10 3.691 3.259 2.361 1.00 0.00 C ATOM 151 C CYS A 10 4.692 3.379 1.217 1.00 0.00 C ATOM 152 O CYS A 10 4.301 3.523 0.062 1.00 0.00 O ATOM 153 CB CYS A 10 3.155 1.829 2.442 1.00 0.00 C ATOM 154 SG CYS A 10 2.202 1.318 0.975 1.00 0.00 S ATOM 0 H CYS A 10 2.443 4.456 1.184 1.00 0.00 H new ATOM 0 HA CYS A 10 4.194 3.500 3.298 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.992 1.144 2.577 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.523 1.737 3.325 1.00 0.00 H new ATOM 159 N CYS A 11 5.982 3.334 1.534 1.00 0.00 N ATOM 160 CA CYS A 11 7.011 3.455 0.506 1.00 0.00 C ATOM 161 C CYS A 11 8.117 2.424 0.694 1.00 0.00 C ATOM 162 O CYS A 11 8.837 2.438 1.693 1.00 0.00 O ATOM 163 CB CYS A 11 7.603 4.869 0.527 1.00 0.00 C ATOM 164 SG CYS A 11 8.840 5.212 -0.773 1.00 0.00 S ATOM 0 H CYS A 11 6.338 3.216 2.483 1.00 0.00 H new ATOM 0 HA CYS A 11 6.543 3.268 -0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.789 5.588 0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.065 5.038 1.500 1.00 0.00 H new ATOM 169 N GLY A 12 8.257 1.546 -0.295 1.00 0.00 N ATOM 170 CA GLY A 12 9.289 0.531 -0.259 1.00 0.00 C ATOM 171 C GLY A 12 10.533 0.998 -0.980 1.00 0.00 C ATOM 172 O GLY A 12 10.637 0.849 -2.205 1.00 0.00 O ATOM 0 H GLY A 12 7.667 1.522 -1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.533 0.291 0.776 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.919 -0.385 -0.720 1.00 0.00 H new ATOM 176 N CYS A 13 11.453 1.588 -0.216 1.00 0.00 N ATOM 177 CA CYS A 13 12.704 2.132 -0.748 1.00 0.00 C ATOM 178 C CYS A 13 13.688 1.068 -1.150 1.00 0.00 C ATOM 179 O CYS A 13 14.337 1.146 -2.194 1.00 0.00 O ATOM 180 CB CYS A 13 13.425 2.961 0.329 1.00 0.00 C ATOM 181 SG CYS A 13 14.156 1.965 1.708 1.00 0.00 S ATOM 0 H CYS A 13 11.352 1.703 0.792 1.00 0.00 H new ATOM 0 HA CYS A 13 12.411 2.721 -1.617 1.00 0.00 H new ATOM 0 HB2 CYS A 13 14.219 3.537 -0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 13 12.720 3.677 0.750 1.00 0.00 H new ATOM 186 N CYS A 14 13.892 0.164 -0.227 1.00 0.00 N ATOM 187 CA CYS A 14 14.907 -0.831 -0.360 1.00 0.00 C ATOM 188 C CYS A 14 14.360 -2.253 -0.312 1.00 0.00 C ATOM 189 O CYS A 14 14.653 -3.056 -1.197 1.00 0.00 O ATOM 190 CB CYS A 14 15.870 -0.522 0.773 1.00 0.00 C ATOM 191 SG CYS A 14 16.028 1.294 1.065 1.00 0.00 S ATOM 0 H CYS A 14 13.354 0.103 0.637 1.00 0.00 H new ATOM 0 HA CYS A 14 15.395 -0.795 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 14 15.525 -1.008 1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 14 16.850 -0.939 0.541 1.00 0.00 H new ATOM 196 N HIS A 15 13.551 -2.562 0.698 1.00 0.00 N ATOM 197 CA HIS A 15 12.962 -3.893 0.796 1.00 0.00 C ATOM 198 C HIS A 15 12.174 -4.164 -0.478 1.00 0.00 C ATOM 199 O HIS A 15 12.694 -4.747 -1.430 1.00 0.00 O ATOM 200 CB HIS A 15 12.052 -3.995 2.024 1.00 0.00 C ATOM 201 CG HIS A 15 12.759 -3.768 3.328 1.00 0.00 C ATOM 202 ND1 HIS A 15 12.115 -3.803 4.546 1.00 0.00 N ATOM 203 CD2 HIS A 15 14.060 -3.504 3.601 1.00 0.00 C ATOM 204 CE1 HIS A 15 12.987 -3.570 5.511 1.00 0.00 C ATOM 205 NE2 HIS A 15 14.174 -3.386 4.964 1.00 0.00 N ATOM 0 H HIS A 15 13.292 -1.921 1.448 1.00 0.00 H new ATOM 0 HA HIS A 15 13.751 -4.637 0.910 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.246 -3.267 1.928 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.590 -4.982 2.040 1.00 0.00 H new ATOM 0 HD2 HIS A 15 14.858 -3.405 2.880 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.766 -3.536 6.568 1.00 0.00 H new ATOM 0 HE2 HIS A 15 15.036 -3.188 5.472 1.00 0.00 H new ATOM 214 N ARG A 16 10.938 -3.684 -0.512 1.00 0.00 N ATOM 215 CA ARG A 16 10.105 -3.814 -1.696 1.00 0.00 C ATOM 216 C ARG A 16 10.302 -2.592 -2.574 1.00 0.00 C ATOM 217 O ARG A 16 10.151 -1.478 -2.101 1.00 0.00 O ATOM 218 CB ARG A 16 8.628 -3.932 -1.324 1.00 0.00 C ATOM 219 CG ARG A 16 8.211 -5.317 -0.874 1.00 0.00 C ATOM 220 CD ARG A 16 8.877 -5.716 0.433 1.00 0.00 C ATOM 221 NE ARG A 16 8.527 -4.809 1.523 1.00 0.00 N ATOM 222 CZ ARG A 16 8.951 -4.962 2.774 1.00 0.00 C ATOM 223 NH1 ARG A 16 9.727 -5.990 3.093 1.00 0.00 N ATOM 224 NH2 ARG A 16 8.596 -4.091 3.708 1.00 0.00 N ATOM 0 H ARG A 16 10.492 -3.201 0.268 1.00 0.00 H new ATOM 0 HA ARG A 16 10.397 -4.720 -2.227 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.407 -3.221 -0.527 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.024 -3.644 -2.184 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.128 -5.348 -0.753 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.467 -6.042 -1.647 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.580 -6.731 0.696 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.959 -5.724 0.301 1.00 0.00 H new ATOM 0 HE ARG A 16 7.924 -4.014 1.313 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.999 -6.665 2.378 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.051 -6.106 4.053 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.996 -3.302 3.468 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.922 -4.210 4.667 1.00 0.00 H new ATOM 238 N SER A 17 10.630 -2.790 -3.841 1.00 0.00 N ATOM 239 CA SER A 17 10.825 -1.662 -4.746 1.00 0.00 C ATOM 240 C SER A 17 9.479 -1.101 -5.189 1.00 0.00 C ATOM 241 O SER A 17 9.198 -1.011 -6.384 1.00 0.00 O ATOM 242 CB SER A 17 11.651 -2.087 -5.963 1.00 0.00 C ATOM 243 OG SER A 17 11.016 -3.139 -6.668 1.00 0.00 O ATOM 0 H SER A 17 10.766 -3.708 -4.265 1.00 0.00 H new ATOM 0 HA SER A 17 11.370 -0.882 -4.214 1.00 0.00 H new ATOM 0 HB2 SER A 17 11.792 -1.234 -6.626 1.00 0.00 H new ATOM 0 HB3 SER A 17 12.642 -2.407 -5.640 1.00 0.00 H new ATOM 0 HG SER A 17 10.160 -2.823 -7.025 1.00 0.00 H new ATOM 249 N LYS A 18 8.641 -0.735 -4.219 1.00 0.00 N ATOM 250 CA LYS A 18 7.316 -0.199 -4.533 1.00 0.00 C ATOM 251 C LYS A 18 6.849 0.820 -3.497 1.00 0.00 C ATOM 252 O LYS A 18 6.799 0.524 -2.304 1.00 0.00 O ATOM 253 CB LYS A 18 6.301 -1.340 -4.629 1.00 0.00 C ATOM 254 CG LYS A 18 6.272 -2.233 -3.398 1.00 0.00 C ATOM 255 CD LYS A 18 5.260 -3.360 -3.541 1.00 0.00 C ATOM 256 CE LYS A 18 3.834 -2.832 -3.587 1.00 0.00 C ATOM 257 NZ LYS A 18 3.470 -2.107 -2.339 1.00 0.00 N ATOM 0 H LYS A 18 8.851 -0.798 -3.223 1.00 0.00 H new ATOM 0 HA LYS A 18 7.390 0.314 -5.492 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.308 -0.920 -4.786 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.532 -1.948 -5.504 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.263 -2.654 -3.231 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.028 -1.634 -2.520 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.469 -3.924 -4.450 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.365 -4.052 -2.705 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.722 -2.164 -4.441 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.144 -3.662 -3.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.437 -2.001 -2.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.804 -2.646 -1.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.915 -1.167 -2.341 1.00 0.00 H new ATOM 271 N CYS A 19 6.487 2.014 -3.963 1.00 0.00 N ATOM 272 CA CYS A 19 6.003 3.065 -3.075 1.00 0.00 C ATOM 273 C CYS A 19 4.649 3.601 -3.533 1.00 0.00 C ATOM 274 O CYS A 19 4.489 4.020 -4.680 1.00 0.00 O ATOM 275 CB CYS A 19 7.019 4.206 -2.989 1.00 0.00 C ATOM 276 SG CYS A 19 8.569 3.745 -2.154 1.00 0.00 S ATOM 0 H CYS A 19 6.520 2.276 -4.948 1.00 0.00 H new ATOM 0 HA CYS A 19 5.877 2.628 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.249 4.553 -3.997 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.567 5.044 -2.459 1.00 0.00 H new ATOM 281 N GLY A 20 3.683 3.590 -2.620 1.00 0.00 N ATOM 282 CA GLY A 20 2.352 4.080 -2.924 1.00 0.00 C ATOM 283 C GLY A 20 1.394 3.884 -1.764 1.00 0.00 C ATOM 284 O GLY A 20 1.811 3.854 -0.607 1.00 0.00 O ATOM 0 H GLY A 20 3.801 3.247 -1.667 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.405 5.139 -3.175 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.967 3.563 -3.803 1.00 0.00 H new ATOM 288 N MET A 21 0.109 3.748 -2.070 1.00 0.00 N ATOM 289 CA MET A 21 -0.903 3.550 -1.039 1.00 0.00 C ATOM 290 C MET A 21 -1.155 2.064 -0.790 1.00 0.00 C ATOM 291 O MET A 21 -1.525 1.326 -1.703 1.00 0.00 O ATOM 292 CB MET A 21 -2.210 4.235 -1.440 1.00 0.00 C ATOM 293 CG MET A 21 -2.069 5.729 -1.679 1.00 0.00 C ATOM 294 SD MET A 21 -3.630 6.511 -2.127 1.00 0.00 S ATOM 295 CE MET A 21 -4.051 5.602 -3.612 1.00 0.00 C ATOM 0 H MET A 21 -0.256 3.771 -3.022 1.00 0.00 H new ATOM 0 HA MET A 21 -0.530 3.995 -0.116 1.00 0.00 H new ATOM 0 HB2 MET A 21 -2.593 3.766 -2.346 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.951 4.070 -0.658 1.00 0.00 H new ATOM 0 HG2 MET A 21 -1.676 6.201 -0.779 1.00 0.00 H new ATOM 0 HG3 MET A 21 -1.341 5.899 -2.472 1.00 0.00 H new ATOM 0 HE1 MET A 21 -4.770 6.175 -4.197 1.00 0.00 H new ATOM 0 HE2 MET A 21 -3.151 5.436 -4.204 1.00 0.00 H new ATOM 0 HE3 MET A 21 -4.488 4.641 -3.339 1.00 0.00 H new ATOM 305 N CYS A 22 -0.965 1.637 0.456 1.00 0.00 N ATOM 306 CA CYS A 22 -1.187 0.243 0.832 1.00 0.00 C ATOM 307 C CYS A 22 -2.646 0.012 1.224 1.00 0.00 C ATOM 308 O CYS A 22 -2.935 -0.465 2.321 1.00 0.00 O ATOM 309 CB CYS A 22 -0.261 -0.160 1.984 1.00 0.00 C ATOM 310 SG CYS A 22 1.460 -0.501 1.480 1.00 0.00 S ATOM 0 H CYS A 22 -0.658 2.236 1.222 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.959 -0.379 -0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.258 0.636 2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.668 -1.048 2.468 1.00 0.00 H new ATOM 315 N CYS A 23 -3.561 0.360 0.319 1.00 0.00 N ATOM 316 CA CYS A 23 -4.990 0.197 0.573 1.00 0.00 C ATOM 317 C CYS A 23 -5.317 -1.237 0.982 1.00 0.00 C ATOM 318 O CYS A 23 -5.717 -1.494 2.117 1.00 0.00 O ATOM 319 CB CYS A 23 -5.797 0.567 -0.674 1.00 0.00 C ATOM 320 SG CYS A 23 -5.506 2.255 -1.296 1.00 0.00 S ATOM 0 H CYS A 23 -3.337 0.756 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.260 0.863 1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.561 -0.143 -1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.858 0.455 -0.450 1.00 0.00 H new ATOM 325 N LYS A 24 -5.145 -2.168 0.048 1.00 0.00 N ATOM 326 CA LYS A 24 -5.421 -3.576 0.309 1.00 0.00 C ATOM 327 C LYS A 24 -4.353 -4.186 1.212 1.00 0.00 C ATOM 328 O LYS A 24 -3.180 -3.819 1.137 1.00 0.00 O ATOM 329 CB LYS A 24 -5.532 -4.353 -1.013 1.00 0.00 C ATOM 330 CG LYS A 24 -4.324 -4.211 -1.930 1.00 0.00 C ATOM 331 CD LYS A 24 -3.178 -5.120 -1.511 1.00 0.00 C ATOM 332 CE LYS A 24 -1.960 -4.928 -2.398 1.00 0.00 C ATOM 333 NZ LYS A 24 -1.458 -3.526 -2.352 1.00 0.00 N ATOM 0 H LYS A 24 -4.815 -1.972 -0.897 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.375 -3.646 0.831 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.680 -5.409 -0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.420 -4.013 -1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.617 -4.445 -2.953 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.985 -3.175 -1.925 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.910 -4.915 -0.475 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.502 -6.160 -1.557 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.169 -5.608 -2.082 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.213 -5.190 -3.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.493 -3.490 -2.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.081 -2.915 -2.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.449 -3.193 -1.367 1.00 0.00 H new ATOM 347 N THR A 25 -4.767 -5.113 2.071 1.00 0.00 N ATOM 348 CA THR A 25 -3.843 -5.769 2.990 1.00 0.00 C ATOM 349 C THR A 25 -2.763 -6.532 2.230 1.00 0.00 C ATOM 350 O THR A 25 -3.044 -6.986 1.101 1.00 0.00 O ATOM 351 CB THR A 25 -4.574 -6.745 3.931 1.00 0.00 C ATOM 352 OG1 THR A 25 -5.256 -7.747 3.166 1.00 0.00 O ATOM 353 CG2 THR A 25 -5.571 -6.005 4.810 1.00 0.00 C ATOM 354 OXT THR A 25 -1.644 -6.667 2.769 1.00 0.00 O ATOM 0 H THR A 25 -5.735 -5.426 2.150 1.00 0.00 H new ATOM 0 HA THR A 25 -3.383 -4.981 3.586 1.00 0.00 H new ATOM 0 HB THR A 25 -3.832 -7.221 4.572 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.717 -8.364 3.772 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.075 -6.715 5.466 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.045 -5.264 5.413 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.308 -5.505 4.182 1.00 0.00 H new TER 362 THR A 25