USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 29 GLN :FLIP amide:sc= 0.889 F(o=-1.4,f=0.92) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -122:sc= 0.028 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 34:sc= 0.112 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 149:sc= 0.106 (180deg=0.00282) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -93:sc= 0.966 USER MOD Single : A 32 THR OG1 : rot -59:sc= 1.25 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 3 -11.059 5.378 -2.542 1.00 0.00 N ATOM 21 CA THR A 3 -10.255 4.191 -2.136 1.00 0.00 C ATOM 22 C THR A 3 -10.242 3.111 -3.254 1.00 0.00 C ATOM 23 O THR A 3 -11.293 2.698 -3.754 1.00 0.00 O ATOM 24 CB THR A 3 -10.799 3.659 -0.777 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.743 4.683 0.214 1.00 0.00 O ATOM 26 CG2 THR A 3 -9.996 2.506 -0.186 1.00 0.00 C ATOM 0 HA THR A 3 -9.212 4.475 -1.995 1.00 0.00 H new ATOM 0 HB THR A 3 -11.810 3.324 -1.009 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.905 5.554 -0.206 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.444 2.198 0.759 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.000 1.666 -0.881 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.969 2.829 -0.013 1.00 0.00 H new ATOM 34 N GLY A 4 -9.037 2.640 -3.604 1.00 0.00 N ATOM 35 CA GLY A 4 -8.846 1.583 -4.619 1.00 0.00 C ATOM 36 C GLY A 4 -8.607 0.175 -4.032 1.00 0.00 C ATOM 37 O GLY A 4 -7.467 -0.070 -3.627 1.00 0.00 O ATOM 0 H GLY A 4 -8.166 2.977 -3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.725 1.551 -5.263 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.998 1.850 -5.250 1.00 0.00 H new ATOM 41 N PRO A 5 -9.583 -0.775 -3.989 1.00 0.00 N ATOM 42 CA PRO A 5 -9.348 -2.149 -3.439 1.00 0.00 C ATOM 43 C PRO A 5 -8.660 -3.126 -4.430 1.00 0.00 C ATOM 44 O PRO A 5 -9.228 -3.505 -5.458 1.00 0.00 O ATOM 45 CB PRO A 5 -10.792 -2.599 -3.068 1.00 0.00 C ATOM 46 CG PRO A 5 -11.695 -1.878 -4.094 1.00 0.00 C ATOM 47 CD PRO A 5 -11.013 -0.511 -4.274 1.00 0.00 C ATOM 0 HA PRO A 5 -8.649 -2.147 -2.602 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.900 -3.682 -3.135 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.046 -2.316 -2.047 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.751 -2.426 -5.035 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.716 -1.772 -3.726 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.153 -0.127 -5.284 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.424 0.232 -3.591 1.00 0.00 H new ATOM 55 N GLN A 6 -7.447 -3.569 -4.081 1.00 0.00 N ATOM 56 CA GLN A 6 -6.693 -4.573 -4.882 1.00 0.00 C ATOM 57 C GLN A 6 -6.989 -6.047 -4.394 1.00 0.00 C ATOM 58 O GLN A 6 -7.988 -6.318 -3.716 1.00 0.00 O ATOM 59 CB GLN A 6 -5.190 -4.185 -4.817 1.00 0.00 C ATOM 60 CG GLN A 6 -4.831 -2.798 -5.400 1.00 0.00 C ATOM 61 CD GLN A 6 -3.339 -2.474 -5.377 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.479 -3.228 -4.929 1.00 0.00 O ATOM 63 NE2 GLN A 6 -2.975 -1.316 -5.867 1.00 0.00 N ATOM 0 H GLN A 6 -6.954 -3.253 -3.246 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.014 -4.563 -5.924 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.870 -4.215 -3.775 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.614 -4.943 -5.349 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.186 -2.746 -6.429 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.366 -2.032 -4.839 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.676 -0.678 -6.243 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.990 -1.052 -5.873 1.00 0.00 H new ATOM 72 N THR A 7 -6.154 -7.028 -4.770 1.00 0.00 N ATOM 73 CA THR A 7 -6.273 -8.436 -4.270 1.00 0.00 C ATOM 74 C THR A 7 -4.859 -8.969 -3.875 1.00 0.00 C ATOM 75 O THR A 7 -4.264 -9.798 -4.568 1.00 0.00 O ATOM 76 CB THR A 7 -7.009 -9.303 -5.327 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.256 -8.707 -5.680 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.357 -10.704 -4.834 1.00 0.00 C ATOM 0 H THR A 7 -5.381 -6.886 -5.421 1.00 0.00 H new ATOM 0 HA THR A 7 -6.880 -8.483 -3.366 1.00 0.00 H new ATOM 0 HB THR A 7 -6.314 -9.367 -6.164 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.707 -9.264 -6.348 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.869 -11.251 -5.625 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.443 -11.231 -4.561 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.008 -10.632 -3.963 1.00 0.00 H new ATOM 86 N THR A 8 -4.310 -8.438 -2.770 1.00 0.00 N ATOM 87 CA THR A 8 -2.888 -8.661 -2.386 1.00 0.00 C ATOM 88 C THR A 8 -2.656 -8.352 -0.873 1.00 0.00 C ATOM 89 O THR A 8 -2.928 -7.245 -0.397 1.00 0.00 O ATOM 90 CB THR A 8 -1.911 -7.906 -3.338 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.564 -8.130 -2.935 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.107 -6.404 -3.487 1.00 0.00 C ATOM 0 H THR A 8 -4.825 -7.847 -2.118 1.00 0.00 H new ATOM 0 HA THR A 8 -2.660 -9.719 -2.514 1.00 0.00 H new ATOM 0 HB THR A 8 -2.145 -8.330 -4.315 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.042 -7.653 -3.540 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.362 -6.006 -4.176 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.105 -6.204 -3.877 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.994 -5.924 -2.515 1.00 0.00 H new ATOM 100 N CYS A 9 -2.124 -9.337 -0.127 1.00 0.00 N ATOM 101 CA CYS A 9 -1.749 -9.174 1.295 1.00 0.00 C ATOM 102 C CYS A 9 -0.435 -8.389 1.554 1.00 0.00 C ATOM 103 O CYS A 9 -0.501 -7.290 2.109 1.00 0.00 O ATOM 104 CB CYS A 9 -1.778 -10.572 1.955 1.00 0.00 C ATOM 105 SG CYS A 9 -3.468 -10.908 2.482 1.00 0.00 S ATOM 0 H CYS A 9 -1.940 -10.272 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.485 -8.522 1.766 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.441 -11.332 1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.100 -10.604 2.808 1.00 0.00 H new ATOM 110 N GLN A 10 0.739 -8.925 1.177 1.00 0.00 N ATOM 111 CA GLN A 10 2.048 -8.248 1.417 1.00 0.00 C ATOM 112 C GLN A 10 2.388 -7.149 0.363 1.00 0.00 C ATOM 113 O GLN A 10 3.300 -7.282 -0.458 1.00 0.00 O ATOM 114 CB GLN A 10 3.151 -9.315 1.634 1.00 0.00 C ATOM 115 CG GLN A 10 3.443 -10.294 0.479 1.00 0.00 C ATOM 116 CD GLN A 10 4.562 -11.277 0.802 1.00 0.00 C ATOM 117 OE1 GLN A 10 4.344 -12.343 1.367 1.00 0.00 O ATOM 118 NE2 GLN A 10 5.788 -10.968 0.454 1.00 0.00 N ATOM 0 H GLN A 10 0.819 -9.825 0.704 1.00 0.00 H new ATOM 0 HA GLN A 10 1.978 -7.669 2.338 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.078 -8.794 1.874 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.880 -9.903 2.511 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.536 -10.850 0.242 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.711 -9.727 -0.412 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.977 -10.083 -0.016 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.553 -11.613 0.654 1.00 0.00 H new ATOM 127 N ALA A 11 1.631 -6.042 0.402 1.00 0.00 N ATOM 128 CA ALA A 11 1.594 -5.072 -0.716 1.00 0.00 C ATOM 129 C ALA A 11 2.437 -3.798 -0.464 1.00 0.00 C ATOM 130 O ALA A 11 1.917 -2.695 -0.262 1.00 0.00 O ATOM 131 CB ALA A 11 0.104 -4.800 -0.957 1.00 0.00 C ATOM 0 H ALA A 11 1.036 -5.792 1.191 1.00 0.00 H new ATOM 0 HA ALA A 11 2.067 -5.478 -1.610 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.008 -4.087 -1.774 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.399 -5.732 -1.216 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.342 -4.387 -0.052 1.00 0.00 H new ATOM 137 N ALA A 12 3.767 -3.956 -0.553 1.00 0.00 N ATOM 138 CA ALA A 12 4.725 -2.844 -0.338 1.00 0.00 C ATOM 139 C ALA A 12 4.694 -1.699 -1.391 1.00 0.00 C ATOM 140 O ALA A 12 4.737 -0.533 -1.004 1.00 0.00 O ATOM 141 CB ALA A 12 6.118 -3.477 -0.211 1.00 0.00 C ATOM 0 H ALA A 12 4.212 -4.847 -0.774 1.00 0.00 H new ATOM 0 HA ALA A 12 4.428 -2.320 0.571 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.860 -2.695 -0.051 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.129 -4.166 0.634 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.355 -4.021 -1.125 1.00 0.00 H new ATOM 147 N MET A 13 4.573 -2.018 -2.688 1.00 0.00 N ATOM 148 CA MET A 13 4.413 -1.006 -3.766 1.00 0.00 C ATOM 149 C MET A 13 3.057 -0.209 -3.728 1.00 0.00 C ATOM 150 O MET A 13 3.068 1.013 -3.894 1.00 0.00 O ATOM 151 CB MET A 13 4.576 -1.682 -5.153 1.00 0.00 C ATOM 152 CG MET A 13 5.929 -2.358 -5.422 1.00 0.00 C ATOM 153 SD MET A 13 6.093 -3.942 -4.578 1.00 0.00 S ATOM 154 CE MET A 13 5.177 -5.039 -5.677 1.00 0.00 C ATOM 0 H MET A 13 4.582 -2.980 -3.028 1.00 0.00 H new ATOM 0 HA MET A 13 5.197 -0.270 -3.591 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.791 -2.430 -5.264 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.410 -0.929 -5.923 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.049 -2.508 -6.495 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.732 -1.695 -5.101 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.196 -6.053 -5.277 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.144 -4.698 -5.753 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.636 -5.030 -6.666 1.00 0.00 H new ATOM 164 N CYS A 14 1.934 -0.902 -3.462 1.00 0.00 N ATOM 165 CA CYS A 14 0.633 -0.266 -3.127 1.00 0.00 C ATOM 166 C CYS A 14 0.679 0.724 -1.927 1.00 0.00 C ATOM 167 O CYS A 14 0.317 1.890 -2.088 1.00 0.00 O ATOM 168 CB CYS A 14 -0.324 -1.446 -2.859 1.00 0.00 C ATOM 169 SG CYS A 14 -1.985 -0.905 -2.435 1.00 0.00 S ATOM 0 H CYS A 14 1.897 -1.921 -3.472 1.00 0.00 H new ATOM 0 HA CYS A 14 0.308 0.371 -3.950 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.367 -2.082 -3.743 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.074 -2.055 -2.047 1.00 0.00 H new ATOM 174 N GLU A 15 1.164 0.267 -0.765 1.00 0.00 N ATOM 175 CA GLU A 15 1.303 1.109 0.447 1.00 0.00 C ATOM 176 C GLU A 15 2.394 2.223 0.386 1.00 0.00 C ATOM 177 O GLU A 15 2.152 3.302 0.928 1.00 0.00 O ATOM 178 CB GLU A 15 1.522 0.179 1.667 1.00 0.00 C ATOM 179 CG GLU A 15 0.278 -0.666 2.016 1.00 0.00 C ATOM 180 CD GLU A 15 0.514 -1.647 3.148 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.415 -2.481 3.160 1.00 0.00 O ATOM 182 OE2 GLU A 15 -0.434 -1.548 4.119 1.00 0.00 O ATOM 0 H GLU A 15 1.473 -0.696 -0.631 1.00 0.00 H new ATOM 0 HA GLU A 15 0.375 1.674 0.533 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.360 -0.487 1.463 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.798 0.783 2.532 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.540 0.001 2.288 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.039 -1.215 1.130 1.00 0.00 H new ATOM 190 N ALA A 16 3.541 2.007 -0.281 1.00 0.00 N ATOM 191 CA ALA A 16 4.527 3.085 -0.550 1.00 0.00 C ATOM 192 C ALA A 16 4.034 4.238 -1.475 1.00 0.00 C ATOM 193 O ALA A 16 4.239 5.402 -1.126 1.00 0.00 O ATOM 194 CB ALA A 16 5.803 2.427 -1.092 1.00 0.00 C ATOM 0 H ALA A 16 3.815 1.095 -0.647 1.00 0.00 H new ATOM 0 HA ALA A 16 4.710 3.597 0.395 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.548 3.195 -1.300 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.196 1.731 -0.351 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.572 1.887 -2.011 1.00 0.00 H new ATOM 200 N GLY A 17 3.338 3.934 -2.589 1.00 0.00 N ATOM 201 CA GLY A 17 2.552 4.954 -3.330 1.00 0.00 C ATOM 202 C GLY A 17 1.421 5.669 -2.559 1.00 0.00 C ATOM 203 O GLY A 17 1.312 6.894 -2.642 1.00 0.00 O ATOM 0 H GLY A 17 3.301 3.000 -2.997 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.243 5.713 -3.697 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.114 4.473 -4.204 1.00 0.00 H new ATOM 207 N CYS A 18 0.617 4.924 -1.787 1.00 0.00 N ATOM 208 CA CYS A 18 -0.381 5.509 -0.864 1.00 0.00 C ATOM 209 C CYS A 18 0.160 6.409 0.292 1.00 0.00 C ATOM 210 O CYS A 18 -0.454 7.436 0.583 1.00 0.00 O ATOM 211 CB CYS A 18 -1.256 4.362 -0.325 1.00 0.00 C ATOM 212 SG CYS A 18 -2.972 4.800 -0.587 1.00 0.00 S ATOM 0 H CYS A 18 0.635 3.904 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.954 6.223 -1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.019 3.430 -0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.062 4.201 0.735 1.00 0.00 H new ATOM 217 N LYS A 19 1.294 6.053 0.916 1.00 0.00 N ATOM 218 CA LYS A 19 2.034 6.949 1.847 1.00 0.00 C ATOM 219 C LYS A 19 2.792 8.130 1.172 1.00 0.00 C ATOM 220 O LYS A 19 2.828 9.209 1.766 1.00 0.00 O ATOM 221 CB LYS A 19 2.923 5.998 2.680 1.00 0.00 C ATOM 222 CG LYS A 19 3.767 6.613 3.808 1.00 0.00 C ATOM 223 CD LYS A 19 5.184 6.988 3.346 1.00 0.00 C ATOM 224 CE LYS A 19 6.067 7.586 4.452 1.00 0.00 C ATOM 225 NZ LYS A 19 6.494 6.575 5.445 1.00 0.00 N ATOM 0 H LYS A 19 1.731 5.139 0.796 1.00 0.00 H new ATOM 0 HA LYS A 19 1.345 7.508 2.480 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.279 5.237 3.120 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.600 5.486 1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.265 7.503 4.189 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.833 5.906 4.635 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.672 6.098 2.948 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.110 7.704 2.528 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.948 8.043 4.002 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.520 8.381 4.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.087 7.028 6.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.656 6.156 5.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.040 5.829 4.968 1.00 0.00 H new ATOM 238 N GLY A 20 3.346 7.972 -0.047 1.00 0.00 N ATOM 239 CA GLY A 20 3.758 9.123 -0.896 1.00 0.00 C ATOM 240 C GLY A 20 2.683 10.185 -1.225 1.00 0.00 C ATOM 241 O GLY A 20 2.954 11.380 -1.105 1.00 0.00 O ATOM 0 H GLY A 20 3.521 7.061 -0.471 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.588 9.626 -0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.140 8.728 -1.837 1.00 0.00 H new ATOM 245 N LEU A 21 1.466 9.754 -1.580 1.00 0.00 N ATOM 246 CA LEU A 21 0.255 10.614 -1.520 1.00 0.00 C ATOM 247 C LEU A 21 -0.154 11.106 -0.077 1.00 0.00 C ATOM 248 O LEU A 21 -0.515 12.274 0.072 1.00 0.00 O ATOM 249 CB LEU A 21 -0.922 9.826 -2.154 1.00 0.00 C ATOM 250 CG LEU A 21 -0.846 9.574 -3.676 1.00 0.00 C ATOM 251 CD1 LEU A 21 -1.929 8.557 -4.075 1.00 0.00 C ATOM 252 CD2 LEU A 21 -1.046 10.862 -4.483 1.00 0.00 C ATOM 0 H LEU A 21 1.283 8.808 -1.916 1.00 0.00 H new ATOM 0 HA LEU A 21 0.494 11.526 -2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.995 8.861 -1.652 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.845 10.366 -1.944 1.00 0.00 H new ATOM 0 HG LEU A 21 0.149 9.189 -3.901 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.880 8.375 -5.149 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.764 7.621 -3.541 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.912 8.953 -3.819 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.985 10.637 -5.548 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.025 11.285 -4.257 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.271 11.581 -4.219 1.00 0.00 H new ATOM 264 N GLY A 22 -0.104 10.234 0.940 1.00 0.00 N ATOM 265 CA GLY A 22 -0.186 10.633 2.363 1.00 0.00 C ATOM 266 C GLY A 22 -1.525 10.439 3.090 1.00 0.00 C ATOM 267 O GLY A 22 -1.901 11.311 3.874 1.00 0.00 O ATOM 0 H GLY A 22 -0.005 9.228 0.804 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.575 10.076 2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.081 11.688 2.430 1.00 0.00 H new ATOM 271 N LYS A 23 -2.230 9.318 2.843 1.00 0.00 N ATOM 272 CA LYS A 23 -3.652 9.173 3.268 1.00 0.00 C ATOM 273 C LYS A 23 -3.867 7.934 4.186 1.00 0.00 C ATOM 274 O LYS A 23 -3.916 8.124 5.404 1.00 0.00 O ATOM 275 CB LYS A 23 -4.528 9.197 1.992 1.00 0.00 C ATOM 276 CG LYS A 23 -4.566 10.568 1.274 1.00 0.00 C ATOM 277 CD LYS A 23 -4.457 10.419 -0.246 1.00 0.00 C ATOM 278 CE LYS A 23 -4.606 11.723 -1.043 1.00 0.00 C ATOM 279 NZ LYS A 23 -3.534 12.709 -0.786 1.00 0.00 N ATOM 0 H LYS A 23 -1.852 8.504 2.358 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.956 10.006 3.902 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.157 8.445 1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.545 8.910 2.258 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.494 11.083 1.523 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.749 11.191 1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.490 9.975 -0.483 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.220 9.717 -0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.621 11.487 -2.107 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.568 12.176 -0.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.369 13.274 -1.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.819 13.337 -0.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.659 12.211 -0.526 1.00 0.00 H new ATOM 292 N SER A 24 -4.023 6.697 3.663 1.00 0.00 N ATOM 293 CA SER A 24 -4.210 5.490 4.511 1.00 0.00 C ATOM 294 C SER A 24 -3.844 4.178 3.747 1.00 0.00 C ATOM 295 O SER A 24 -4.120 4.019 2.551 1.00 0.00 O ATOM 296 CB SER A 24 -5.639 5.407 5.111 1.00 0.00 C ATOM 297 OG SER A 24 -6.656 5.195 4.137 1.00 0.00 O ATOM 0 H SER A 24 -4.024 6.505 2.661 1.00 0.00 H new ATOM 0 HA SER A 24 -3.515 5.591 5.345 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.671 4.597 5.840 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.851 6.330 5.651 1.00 0.00 H new ATOM 0 HG SER A 24 -7.529 5.151 4.580 1.00 0.00 H new ATOM 303 N MET A 25 -3.216 3.254 4.482 1.00 0.00 N ATOM 304 CA MET A 25 -2.607 2.027 3.921 1.00 0.00 C ATOM 305 C MET A 25 -3.287 0.771 4.562 1.00 0.00 C ATOM 306 O MET A 25 -2.975 0.383 5.692 1.00 0.00 O ATOM 307 CB MET A 25 -1.103 2.055 4.296 1.00 0.00 C ATOM 308 CG MET A 25 -0.244 3.107 3.593 1.00 0.00 C ATOM 309 SD MET A 25 1.449 2.989 4.215 1.00 0.00 S ATOM 310 CE MET A 25 1.355 4.025 5.689 1.00 0.00 C ATOM 0 H MET A 25 -3.111 3.331 5.494 1.00 0.00 H new ATOM 0 HA MET A 25 -2.737 1.980 2.840 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.022 2.212 5.372 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.680 1.073 4.085 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.262 2.949 2.515 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.644 4.104 3.776 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.328 4.048 6.180 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.068 5.037 5.405 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.612 3.616 6.374 1.00 0.00 H new ATOM 320 N GLU A 26 -4.226 0.161 3.834 1.00 0.00 N ATOM 321 CA GLU A 26 -5.118 -0.892 4.401 1.00 0.00 C ATOM 322 C GLU A 26 -4.929 -2.251 3.650 1.00 0.00 C ATOM 323 O GLU A 26 -5.756 -2.662 2.829 1.00 0.00 O ATOM 324 CB GLU A 26 -6.580 -0.375 4.354 1.00 0.00 C ATOM 325 CG GLU A 26 -6.927 0.781 5.315 1.00 0.00 C ATOM 326 CD GLU A 26 -7.009 0.382 6.777 1.00 0.00 C ATOM 327 OE1 GLU A 26 -6.036 0.291 7.519 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.286 0.116 7.169 1.00 0.00 O ATOM 0 H GLU A 26 -4.400 0.368 2.850 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.857 -1.091 5.440 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.796 -0.050 3.336 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.246 -1.211 4.570 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.176 1.564 5.207 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.882 1.212 5.015 1.00 0.00 H new ATOM 336 N SER A 27 -3.817 -2.938 3.964 1.00 0.00 N ATOM 337 CA SER A 27 -3.433 -4.209 3.305 1.00 0.00 C ATOM 338 C SER A 27 -3.777 -5.508 4.073 1.00 0.00 C ATOM 339 O SER A 27 -3.739 -5.565 5.303 1.00 0.00 O ATOM 340 CB SER A 27 -1.922 -4.194 2.976 1.00 0.00 C ATOM 341 OG SER A 27 -1.107 -4.199 4.151 1.00 0.00 O ATOM 0 H SER A 27 -3.157 -2.633 4.679 1.00 0.00 H new ATOM 0 HA SER A 27 -4.046 -4.243 2.404 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.678 -5.062 2.364 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.691 -3.310 2.381 1.00 0.00 H new ATOM 0 HG SER A 27 -0.889 -3.277 4.402 1.00 0.00 H new ATOM 347 N CYS A 28 -4.076 -6.564 3.293 1.00 0.00 N ATOM 348 CA CYS A 28 -4.576 -7.871 3.803 1.00 0.00 C ATOM 349 C CYS A 28 -5.939 -7.892 4.565 1.00 0.00 C ATOM 350 O CYS A 28 -6.317 -8.919 5.133 1.00 0.00 O ATOM 351 CB CYS A 28 -3.431 -8.601 4.520 1.00 0.00 C ATOM 352 SG CYS A 28 -3.614 -10.386 4.410 1.00 0.00 S ATOM 0 H CYS A 28 -3.979 -6.541 2.278 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.877 -8.432 2.919 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.478 -8.304 4.081 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.407 -8.301 5.568 1.00 0.00 H new ATOM 357 N GLN A 29 -6.705 -6.795 4.492 1.00 0.00 N ATOM 358 CA GLN A 29 -7.957 -6.603 5.270 1.00 0.00 C ATOM 359 C GLN A 29 -9.162 -7.495 4.842 1.00 0.00 C ATOM 360 O GLN A 29 -9.920 -7.946 5.701 1.00 0.00 O ATOM 361 CB GLN A 29 -8.241 -5.078 5.228 1.00 0.00 C ATOM 362 CG GLN A 29 -9.221 -4.607 6.324 1.00 0.00 C ATOM 363 CD GLN A 29 -9.138 -3.120 6.634 1.00 0.00 C ATOM 364 OE1 GLN A 29 -9.858 -2.282 5.931 1.00 0.00 O flip ATOM 365 NE2 GLN A 29 -8.421 -2.687 7.530 1.00 0.00 N flip ATOM 0 H GLN A 29 -6.479 -6.004 3.889 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.816 -6.952 6.293 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.300 -4.538 5.335 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.648 -4.818 4.251 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.238 -4.846 6.014 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.025 -5.169 7.237 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -7.855 -3.329 8.085 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.391 -1.685 7.720 1.00 0.00 H new ATOM 374 N GLY A 30 -9.272 -7.802 3.540 1.00 0.00 N ATOM 375 CA GLY A 30 -9.901 -9.069 3.093 1.00 0.00 C ATOM 376 C GLY A 30 -9.133 -9.722 1.931 1.00 0.00 C ATOM 377 O GLY A 30 -9.705 -9.900 0.857 1.00 0.00 O ATOM 0 H GLY A 30 -8.941 -7.204 2.783 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.948 -9.764 3.931 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.927 -8.873 2.783 1.00 0.00 H new ATOM 381 N ASP A 31 -7.833 -10.030 2.139 1.00 0.00 N ATOM 382 CA ASP A 31 -6.870 -10.337 1.034 1.00 0.00 C ATOM 383 C ASP A 31 -6.809 -9.230 -0.085 1.00 0.00 C ATOM 384 O ASP A 31 -7.106 -9.491 -1.250 1.00 0.00 O ATOM 385 CB ASP A 31 -7.070 -11.762 0.467 1.00 0.00 C ATOM 386 CG ASP A 31 -6.798 -12.891 1.446 1.00 0.00 C ATOM 387 OD1 ASP A 31 -7.674 -13.534 2.013 1.00 0.00 O ATOM 388 OD2 ASP A 31 -5.466 -13.114 1.621 1.00 0.00 O ATOM 0 H ASP A 31 -7.415 -10.075 3.068 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.881 -10.319 1.491 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.095 -11.853 0.108 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.418 -11.887 -0.397 1.00 0.00 H new ATOM 394 N THR A 32 -6.469 -7.989 0.300 1.00 0.00 N ATOM 395 CA THR A 32 -6.786 -6.766 -0.494 1.00 0.00 C ATOM 396 C THR A 32 -5.901 -5.616 0.054 1.00 0.00 C ATOM 397 O THR A 32 -5.856 -5.375 1.264 1.00 0.00 O ATOM 398 CB THR A 32 -8.307 -6.426 -0.421 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.009 -7.238 -1.353 1.00 0.00 O ATOM 400 CG2 THR A 32 -8.741 -5.009 -0.761 1.00 0.00 C ATOM 0 H THR A 32 -5.968 -7.794 1.167 1.00 0.00 H new ATOM 0 HA THR A 32 -6.569 -6.924 -1.550 1.00 0.00 H new ATOM 0 HB THR A 32 -8.530 -6.589 0.634 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.664 -7.073 -2.255 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.824 -4.927 -0.665 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.262 -4.308 -0.077 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.449 -4.775 -1.785 1.00 0.00 H new ATOM 408 N CYS A 33 -5.290 -4.859 -0.863 1.00 0.00 N ATOM 409 CA CYS A 33 -4.717 -3.535 -0.538 1.00 0.00 C ATOM 410 C CYS A 33 -5.709 -2.424 -0.944 1.00 0.00 C ATOM 411 O CYS A 33 -5.806 -2.037 -2.112 1.00 0.00 O ATOM 412 CB CYS A 33 -3.339 -3.428 -1.199 1.00 0.00 C ATOM 413 SG CYS A 33 -2.561 -1.859 -0.766 1.00 0.00 S ATOM 0 H CYS A 33 -5.176 -5.135 -1.838 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.564 -3.411 0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.708 -4.256 -0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.440 -3.506 -2.282 1.00 0.00 H new ATOM 418 N LYS A 34 -6.445 -1.921 0.054 1.00 0.00 N ATOM 419 CA LYS A 34 -7.230 -0.671 -0.081 1.00 0.00 C ATOM 420 C LYS A 34 -6.299 0.563 0.101 1.00 0.00 C ATOM 421 O LYS A 34 -5.985 0.983 1.220 1.00 0.00 O ATOM 422 CB LYS A 34 -8.400 -0.677 0.940 1.00 0.00 C ATOM 423 CG LYS A 34 -9.667 -1.351 0.385 1.00 0.00 C ATOM 424 CD LYS A 34 -10.792 -1.544 1.410 1.00 0.00 C ATOM 425 CE LYS A 34 -10.513 -2.660 2.423 1.00 0.00 C ATOM 426 NZ LYS A 34 -11.689 -2.856 3.292 1.00 0.00 N ATOM 0 H LYS A 34 -6.519 -2.358 0.973 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.662 -0.608 -1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -8.084 -1.195 1.845 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.634 0.349 1.225 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.047 -0.753 -0.443 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.395 -2.324 -0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.948 -0.608 1.947 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.719 -1.767 0.882 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -10.278 -3.587 1.900 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -9.642 -2.405 3.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -11.413 -2.719 4.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.426 -2.168 3.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -12.058 -3.820 3.165 1.00 0.00 H new ATOM 439 N CYS A 35 -5.870 1.137 -1.028 1.00 0.00 N ATOM 440 CA CYS A 35 -5.159 2.428 -1.035 1.00 0.00 C ATOM 441 C CYS A 35 -6.166 3.600 -1.140 1.00 0.00 C ATOM 442 O CYS A 35 -6.860 3.750 -2.151 1.00 0.00 O ATOM 443 CB CYS A 35 -4.168 2.439 -2.217 1.00 0.00 C ATOM 444 SG CYS A 35 -3.474 4.099 -2.393 1.00 0.00 S ATOM 0 H CYS A 35 -6.002 0.729 -1.954 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.608 2.554 -0.103 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.371 1.715 -2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.675 2.144 -3.136 1.00 0.00 H new ATOM 449 N LYS A 36 -6.196 4.469 -0.122 1.00 0.00 N ATOM 450 CA LYS A 36 -6.897 5.772 -0.224 1.00 0.00 C ATOM 451 C LYS A 36 -6.058 6.771 -1.072 1.00 0.00 C ATOM 452 O LYS A 36 -4.951 7.155 -0.687 1.00 0.00 O ATOM 453 CB LYS A 36 -7.181 6.226 1.221 1.00 0.00 C ATOM 454 CG LYS A 36 -8.029 7.504 1.311 1.00 0.00 C ATOM 455 CD LYS A 36 -8.338 7.891 2.765 1.00 0.00 C ATOM 456 CE LYS A 36 -9.114 9.211 2.907 1.00 0.00 C ATOM 457 NZ LYS A 36 -8.265 10.393 2.642 1.00 0.00 N ATOM 0 H LYS A 36 -5.749 4.303 0.779 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.847 5.705 -0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.693 5.423 1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.233 6.392 1.733 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.502 8.323 0.822 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.963 7.358 0.769 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.914 7.091 3.229 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.401 7.971 3.316 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.957 9.210 2.216 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.526 9.281 3.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.831 11.258 2.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.474 10.411 3.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.892 10.342 1.673 1.00 0.00 H new ATOM 470 N ALA A 37 -6.591 7.136 -2.242 1.00 0.00 N ATOM 471 CA ALA A 37 -5.898 8.006 -3.210 1.00 0.00 C ATOM 472 C ALA A 37 -6.883 9.068 -3.704 1.00 0.00 C ATOM 473 O ALA A 37 -6.726 10.273 -3.513 1.00 0.00 O ATOM 474 CB ALA A 37 -5.397 7.133 -4.364 1.00 0.00 C ATOM 0 H ALA A 37 -7.517 6.838 -2.549 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.046 8.511 -2.755 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.880 7.756 -5.094 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.710 6.380 -3.979 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.244 6.641 -4.842 1.00 0.00 H new