USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 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 Single : A 3 THR OG1 : rot 27:sc= 0.163 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 7 THR OG1 : rot -6:sc= 0.397 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -3:sc= 1.18 USER MOD Single : A 25 MET CE :methyl 180:sc= -0.0121 (180deg=-0.0121) USER MOD Single : A 27 SER OG : rot -59:sc= 1.11 USER MOD Single : A 29 GLN : amide:sc= -0.676 X(o=-0.68,f=-0.29!) USER MOD Single : A 32 THR OG1 : rot -5:sc= 0.972 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 3 -10.783 5.272 -2.114 1.00 0.00 N ATOM 21 CA THR A 3 -10.267 3.998 -1.538 1.00 0.00 C ATOM 22 C THR A 3 -10.493 2.809 -2.515 1.00 0.00 C ATOM 23 O THR A 3 -11.624 2.364 -2.731 1.00 0.00 O ATOM 24 CB THR A 3 -10.899 3.778 -0.136 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.703 4.921 0.692 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.274 2.623 0.635 1.00 0.00 C ATOM 0 HA THR A 3 -9.187 4.060 -1.403 1.00 0.00 H new ATOM 0 HB THR A 3 -11.950 3.574 -0.340 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.616 5.720 0.131 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.763 2.526 1.604 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.400 1.699 0.071 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.211 2.816 0.782 1.00 0.00 H new ATOM 34 N GLY A 4 -9.390 2.322 -3.096 1.00 0.00 N ATOM 35 CA GLY A 4 -9.423 1.290 -4.153 1.00 0.00 C ATOM 36 C GLY A 4 -9.072 -0.126 -3.661 1.00 0.00 C ATOM 37 O GLY A 4 -7.873 -0.366 -3.487 1.00 0.00 O ATOM 0 H GLY A 4 -8.448 2.628 -2.851 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.418 1.272 -4.597 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.726 1.572 -4.943 1.00 0.00 H new ATOM 41 N PRO A 5 -10.014 -1.088 -3.457 1.00 0.00 N ATOM 42 CA PRO A 5 -9.670 -2.464 -2.974 1.00 0.00 C ATOM 43 C PRO A 5 -9.059 -3.392 -4.056 1.00 0.00 C ATOM 44 O PRO A 5 -9.710 -3.740 -5.045 1.00 0.00 O ATOM 45 CB PRO A 5 -11.043 -2.982 -2.454 1.00 0.00 C ATOM 46 CG PRO A 5 -12.091 -2.241 -3.312 1.00 0.00 C ATOM 47 CD PRO A 5 -11.475 -0.847 -3.512 1.00 0.00 C ATOM 0 HA PRO A 5 -8.882 -2.450 -2.221 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.128 -4.062 -2.570 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.173 -2.764 -1.394 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.259 -2.745 -4.264 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.055 -2.184 -2.807 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.772 -0.413 -4.467 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.795 -0.154 -2.734 1.00 0.00 H new ATOM 55 N GLN A 6 -7.811 -3.821 -3.828 1.00 0.00 N ATOM 56 CA GLN A 6 -7.102 -4.762 -4.744 1.00 0.00 C ATOM 57 C GLN A 6 -7.380 -6.260 -4.341 1.00 0.00 C ATOM 58 O GLN A 6 -8.472 -6.595 -3.873 1.00 0.00 O ATOM 59 CB GLN A 6 -5.604 -4.355 -4.768 1.00 0.00 C ATOM 60 CG GLN A 6 -5.308 -2.935 -5.304 1.00 0.00 C ATOM 61 CD GLN A 6 -3.828 -2.560 -5.311 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.929 -3.299 -4.919 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.520 -1.370 -5.764 1.00 0.00 N ATOM 0 H GLN A 6 -7.259 -3.538 -3.018 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.477 -4.693 -5.765 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.208 -4.432 -3.755 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.060 -5.076 -5.378 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.695 -2.855 -6.320 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.851 -2.210 -4.698 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.255 -0.744 -6.093 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.545 -1.070 -5.787 1.00 0.00 H new ATOM 72 N THR A 7 -6.451 -7.203 -4.563 1.00 0.00 N ATOM 73 CA THR A 7 -6.584 -8.607 -4.055 1.00 0.00 C ATOM 74 C THR A 7 -5.167 -9.153 -3.700 1.00 0.00 C ATOM 75 O THR A 7 -4.611 -10.010 -4.391 1.00 0.00 O ATOM 76 CB THR A 7 -7.374 -9.468 -5.076 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.640 -8.868 -5.351 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.698 -10.871 -4.576 1.00 0.00 C ATOM 0 H THR A 7 -5.594 -7.034 -5.089 1.00 0.00 H new ATOM 0 HA THR A 7 -7.168 -8.645 -3.135 1.00 0.00 H new ATOM 0 HB THR A 7 -6.724 -9.528 -5.949 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.772 -8.098 -4.760 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.251 -11.412 -5.344 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.772 -11.401 -4.354 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.303 -10.804 -3.672 1.00 0.00 H new ATOM 86 N THR A 8 -4.566 -8.598 -2.632 1.00 0.00 N ATOM 87 CA THR A 8 -3.123 -8.808 -2.325 1.00 0.00 C ATOM 88 C THR A 8 -2.799 -8.472 -0.836 1.00 0.00 C ATOM 89 O THR A 8 -3.092 -7.376 -0.346 1.00 0.00 O ATOM 90 CB THR A 8 -2.203 -8.070 -3.346 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.834 -8.281 -3.013 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.411 -6.571 -3.514 1.00 0.00 C ATOM 0 H THR A 8 -5.049 -8.000 -1.962 1.00 0.00 H new ATOM 0 HA THR A 8 -2.904 -9.869 -2.445 1.00 0.00 H new ATOM 0 HB THR A 8 -2.490 -8.515 -4.299 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.264 -7.815 -3.660 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.707 -6.186 -4.252 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.430 -6.381 -3.851 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.245 -6.071 -2.560 1.00 0.00 H new ATOM 100 N CYS A 9 -2.159 -9.422 -0.131 1.00 0.00 N ATOM 101 CA CYS A 9 -1.629 -9.213 1.232 1.00 0.00 C ATOM 102 C CYS A 9 -0.328 -8.368 1.313 1.00 0.00 C ATOM 103 O CYS A 9 -0.376 -7.252 1.835 1.00 0.00 O ATOM 104 CB CYS A 9 -1.516 -10.592 1.923 1.00 0.00 C ATOM 105 SG CYS A 9 -3.078 -10.946 2.747 1.00 0.00 S ATOM 0 H CYS A 9 -1.993 -10.362 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.336 -8.586 1.775 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.290 -11.366 1.190 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.699 -10.589 2.645 1.00 0.00 H new ATOM 110 N GLN A 10 0.816 -8.875 0.821 1.00 0.00 N ATOM 111 CA GLN A 10 2.123 -8.162 0.922 1.00 0.00 C ATOM 112 C GLN A 10 2.317 -7.037 -0.142 1.00 0.00 C ATOM 113 O GLN A 10 3.133 -7.134 -1.063 1.00 0.00 O ATOM 114 CB GLN A 10 3.275 -9.198 0.996 1.00 0.00 C ATOM 115 CG GLN A 10 3.458 -10.153 -0.200 1.00 0.00 C ATOM 116 CD GLN A 10 4.642 -11.097 -0.031 1.00 0.00 C ATOM 117 OE1 GLN A 10 4.535 -12.174 0.543 1.00 0.00 O ATOM 118 NE2 GLN A 10 5.804 -10.740 -0.525 1.00 0.00 N ATOM 0 H GLN A 10 0.873 -9.776 0.347 1.00 0.00 H new ATOM 0 HA GLN A 10 2.135 -7.598 1.854 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.208 -8.652 1.135 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.124 -9.804 1.889 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.549 -10.739 -0.332 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.594 -9.567 -1.109 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.901 -9.845 -1.004 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.610 -11.358 -0.430 1.00 0.00 H new ATOM 127 N ALA A 11 1.551 -5.946 0.010 1.00 0.00 N ATOM 128 CA ALA A 11 1.389 -4.936 -1.060 1.00 0.00 C ATOM 129 C ALA A 11 2.213 -3.650 -0.810 1.00 0.00 C ATOM 130 O ALA A 11 1.685 -2.585 -0.468 1.00 0.00 O ATOM 131 CB ALA A 11 -0.123 -4.705 -1.165 1.00 0.00 C ATOM 0 H ALA A 11 1.032 -5.736 0.862 1.00 0.00 H new ATOM 0 HA ALA A 11 1.791 -5.285 -2.011 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.325 -3.966 -1.940 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.617 -5.642 -1.420 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.503 -4.342 -0.210 1.00 0.00 H new ATOM 137 N ALA A 12 3.529 -3.754 -1.048 1.00 0.00 N ATOM 138 CA ALA A 12 4.471 -2.622 -0.873 1.00 0.00 C ATOM 139 C ALA A 12 4.287 -1.429 -1.853 1.00 0.00 C ATOM 140 O ALA A 12 4.304 -0.287 -1.402 1.00 0.00 O ATOM 141 CB ALA A 12 5.890 -3.207 -0.931 1.00 0.00 C ATOM 0 H ALA A 12 3.974 -4.615 -1.365 1.00 0.00 H new ATOM 0 HA ALA A 12 4.262 -2.160 0.092 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.619 -2.406 -0.806 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.015 -3.939 -0.133 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.045 -3.691 -1.895 1.00 0.00 H new ATOM 147 N MET A 13 4.063 -1.683 -3.150 1.00 0.00 N ATOM 148 CA MET A 13 3.754 -0.622 -4.147 1.00 0.00 C ATOM 149 C MET A 13 2.382 0.119 -3.926 1.00 0.00 C ATOM 150 O MET A 13 2.331 1.347 -4.027 1.00 0.00 O ATOM 151 CB MET A 13 3.802 -1.212 -5.582 1.00 0.00 C ATOM 152 CG MET A 13 5.149 -1.808 -6.018 1.00 0.00 C ATOM 153 SD MET A 13 5.371 -3.465 -5.348 1.00 0.00 S ATOM 154 CE MET A 13 7.035 -3.812 -5.942 1.00 0.00 C ATOM 0 H MET A 13 4.088 -2.622 -3.547 1.00 0.00 H new ATOM 0 HA MET A 13 4.525 0.136 -4.008 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.041 -1.988 -5.660 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.529 -0.426 -6.286 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.200 -1.842 -7.106 1.00 0.00 H new ATOM 0 HG3 MET A 13 5.961 -1.164 -5.681 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.337 -4.807 -5.616 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.049 -3.767 -7.031 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.727 -3.073 -5.539 1.00 0.00 H new ATOM 164 N CYS A 14 1.321 -0.633 -3.585 1.00 0.00 N ATOM 165 CA CYS A 14 0.025 -0.076 -3.118 1.00 0.00 C ATOM 166 C CYS A 14 0.114 0.859 -1.875 1.00 0.00 C ATOM 167 O CYS A 14 -0.354 1.997 -1.936 1.00 0.00 O ATOM 168 CB CYS A 14 -0.838 -1.323 -2.844 1.00 0.00 C ATOM 169 SG CYS A 14 -2.488 -0.924 -2.272 1.00 0.00 S ATOM 0 H CYS A 14 1.332 -1.652 -3.624 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.396 0.589 -3.872 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.910 -1.916 -3.756 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.342 -1.944 -2.098 1.00 0.00 H new ATOM 174 N GLU A 15 0.748 0.391 -0.789 1.00 0.00 N ATOM 175 CA GLU A 15 0.988 1.209 0.424 1.00 0.00 C ATOM 176 C GLU A 15 2.050 2.350 0.288 1.00 0.00 C ATOM 177 O GLU A 15 1.829 3.418 0.860 1.00 0.00 O ATOM 178 CB GLU A 15 1.335 0.264 1.602 1.00 0.00 C ATOM 179 CG GLU A 15 0.127 -0.549 2.108 1.00 0.00 C ATOM 180 CD GLU A 15 0.342 -1.378 3.369 1.00 0.00 C ATOM 181 OE1 GLU A 15 -0.585 -1.732 4.094 1.00 0.00 O ATOM 182 OE2 GLU A 15 1.642 -1.733 3.587 1.00 0.00 O ATOM 0 H GLU A 15 1.110 -0.560 -0.720 1.00 0.00 H new ATOM 0 HA GLU A 15 0.060 1.751 0.606 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.121 -0.423 1.288 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.738 0.854 2.425 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.696 0.142 2.291 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.191 -1.220 1.310 1.00 0.00 H new ATOM 190 N ALA A 16 3.150 2.165 -0.458 1.00 0.00 N ATOM 191 CA ALA A 16 4.123 3.251 -0.747 1.00 0.00 C ATOM 192 C ALA A 16 3.583 4.446 -1.586 1.00 0.00 C ATOM 193 O ALA A 16 3.866 5.590 -1.228 1.00 0.00 O ATOM 194 CB ALA A 16 5.357 2.623 -1.409 1.00 0.00 C ATOM 0 H ALA A 16 3.397 1.269 -0.879 1.00 0.00 H new ATOM 0 HA ALA A 16 4.367 3.710 0.211 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.087 3.402 -1.631 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.801 1.892 -0.733 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.061 2.128 -2.334 1.00 0.00 H new ATOM 200 N GLY A 17 2.775 4.203 -2.636 1.00 0.00 N ATOM 201 CA GLY A 17 1.965 5.275 -3.270 1.00 0.00 C ATOM 202 C GLY A 17 0.924 5.986 -2.380 1.00 0.00 C ATOM 203 O GLY A 17 0.859 7.218 -2.392 1.00 0.00 O ATOM 0 H GLY A 17 2.662 3.284 -3.064 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.648 6.029 -3.661 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.443 4.844 -4.124 1.00 0.00 H new ATOM 207 N CYS A 18 0.151 5.231 -1.587 1.00 0.00 N ATOM 208 CA CYS A 18 -0.719 5.799 -0.536 1.00 0.00 C ATOM 209 C CYS A 18 -0.037 6.619 0.598 1.00 0.00 C ATOM 210 O CYS A 18 -0.584 7.653 0.983 1.00 0.00 O ATOM 211 CB CYS A 18 -1.558 4.624 0.000 1.00 0.00 C ATOM 212 SG CYS A 18 -3.216 4.813 -0.656 1.00 0.00 S ATOM 0 H CYS A 18 0.108 4.214 -1.652 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.325 6.580 -0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.128 3.672 -0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.573 4.628 1.090 1.00 0.00 H new ATOM 217 N LYS A 19 1.130 6.197 1.103 1.00 0.00 N ATOM 218 CA LYS A 19 1.966 7.012 2.026 1.00 0.00 C ATOM 219 C LYS A 19 2.755 8.177 1.361 1.00 0.00 C ATOM 220 O LYS A 19 2.893 9.220 2.003 1.00 0.00 O ATOM 221 CB LYS A 19 2.843 5.977 2.768 1.00 0.00 C ATOM 222 CG LYS A 19 3.767 6.494 3.880 1.00 0.00 C ATOM 223 CD LYS A 19 5.173 6.838 3.362 1.00 0.00 C ATOM 224 CE LYS A 19 6.142 7.336 4.444 1.00 0.00 C ATOM 225 NZ LYS A 19 5.788 8.690 4.925 1.00 0.00 N ATOM 0 H LYS A 19 1.530 5.283 0.890 1.00 0.00 H new ATOM 0 HA LYS A 19 1.343 7.581 2.716 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.182 5.227 3.202 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.460 5.468 2.028 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.323 7.380 4.334 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.846 5.740 4.663 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.599 5.954 2.889 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.086 7.602 2.590 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.137 6.640 5.283 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.156 7.347 4.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.467 8.988 5.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.818 9.360 4.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.830 8.675 5.330 1.00 0.00 H new ATOM 238 N GLY A 20 3.235 8.047 0.108 1.00 0.00 N ATOM 239 CA GLY A 20 3.728 9.204 -0.687 1.00 0.00 C ATOM 240 C GLY A 20 2.744 10.372 -0.925 1.00 0.00 C ATOM 241 O GLY A 20 3.125 11.531 -0.759 1.00 0.00 O ATOM 0 H GLY A 20 3.294 7.154 -0.381 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.611 9.603 -0.189 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.051 8.832 -1.659 1.00 0.00 H new ATOM 245 N LEU A 21 1.484 10.066 -1.256 1.00 0.00 N ATOM 246 CA LEU A 21 0.354 11.016 -1.086 1.00 0.00 C ATOM 247 C LEU A 21 0.024 11.403 0.411 1.00 0.00 C ATOM 248 O LEU A 21 -0.240 12.575 0.682 1.00 0.00 O ATOM 249 CB LEU A 21 -0.903 10.379 -1.739 1.00 0.00 C ATOM 250 CG LEU A 21 -0.876 10.199 -3.274 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.062 9.313 -3.693 1.00 0.00 C ATOM 252 CD2 LEU A 21 -0.946 11.535 -4.020 1.00 0.00 C ATOM 0 H LEU A 21 1.210 9.164 -1.646 1.00 0.00 H new ATOM 0 HA LEU A 21 0.653 11.949 -1.564 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.063 9.401 -1.285 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.766 10.994 -1.484 1.00 0.00 H new ATOM 0 HG LEU A 21 0.071 9.730 -3.539 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.052 9.180 -4.775 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.980 8.341 -3.207 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.996 9.790 -3.395 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.924 11.353 -5.095 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.870 12.050 -3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.094 12.154 -3.739 1.00 0.00 H new ATOM 264 N GLY A 22 0.026 10.429 1.333 1.00 0.00 N ATOM 265 CA GLY A 22 -0.216 10.653 2.775 1.00 0.00 C ATOM 266 C GLY A 22 -1.649 10.407 3.278 1.00 0.00 C ATOM 267 O GLY A 22 -2.160 11.233 4.034 1.00 0.00 O ATOM 0 H GLY A 22 0.197 9.451 1.101 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.458 10.008 3.338 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.056 11.682 3.011 1.00 0.00 H new ATOM 271 N LYS A 23 -2.290 9.297 2.862 1.00 0.00 N ATOM 272 CA LYS A 23 -3.761 9.145 2.987 1.00 0.00 C ATOM 273 C LYS A 23 -4.167 7.962 3.927 1.00 0.00 C ATOM 274 O LYS A 23 -4.598 8.221 5.054 1.00 0.00 O ATOM 275 CB LYS A 23 -4.434 9.038 1.599 1.00 0.00 C ATOM 276 CG LYS A 23 -4.143 10.084 0.512 1.00 0.00 C ATOM 277 CD LYS A 23 -4.174 11.544 0.965 1.00 0.00 C ATOM 278 CE LYS A 23 -4.436 12.512 -0.193 1.00 0.00 C ATOM 279 NZ LYS A 23 -4.385 13.901 0.304 1.00 0.00 N ATOM 0 H LYS A 23 -1.821 8.496 2.439 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.133 10.051 3.465 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.171 8.064 1.187 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.512 9.034 1.763 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.160 9.876 0.089 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.869 9.957 -0.291 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.948 11.670 1.722 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.224 11.795 1.436 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.692 12.368 -0.977 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.411 12.309 -0.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.563 14.558 -0.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.110 14.034 1.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.446 14.091 0.708 1.00 0.00 H new ATOM 292 N SER A 24 -4.101 6.689 3.485 1.00 0.00 N ATOM 293 CA SER A 24 -4.465 5.515 4.324 1.00 0.00 C ATOM 294 C SER A 24 -3.991 4.195 3.633 1.00 0.00 C ATOM 295 O SER A 24 -4.220 3.969 2.438 1.00 0.00 O ATOM 296 CB SER A 24 -5.983 5.414 4.622 1.00 0.00 C ATOM 297 OG SER A 24 -6.429 6.497 5.438 1.00 0.00 O ATOM 0 H SER A 24 -3.797 6.441 2.544 1.00 0.00 H new ATOM 0 HA SER A 24 -3.959 5.656 5.279 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.539 5.410 3.685 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.195 4.469 5.122 1.00 0.00 H new ATOM 0 HG SER A 24 -5.663 7.056 5.687 1.00 0.00 H new ATOM 303 N MET A 25 -3.338 3.342 4.426 1.00 0.00 N ATOM 304 CA MET A 25 -2.636 2.133 3.936 1.00 0.00 C ATOM 305 C MET A 25 -3.297 0.868 4.584 1.00 0.00 C ATOM 306 O MET A 25 -3.064 0.559 5.757 1.00 0.00 O ATOM 307 CB MET A 25 -1.161 2.228 4.412 1.00 0.00 C ATOM 308 CG MET A 25 -0.299 3.347 3.821 1.00 0.00 C ATOM 309 SD MET A 25 0.997 3.765 5.013 1.00 0.00 S ATOM 310 CE MET A 25 2.284 2.570 4.617 1.00 0.00 C ATOM 0 H MET A 25 -3.276 3.464 5.437 1.00 0.00 H new ATOM 0 HA MET A 25 -2.692 2.060 2.850 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.164 2.342 5.496 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.675 1.277 4.193 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.143 3.026 2.878 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.911 4.223 3.605 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.137 2.721 5.279 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.896 1.560 4.749 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.600 2.705 3.583 1.00 0.00 H new ATOM 320 N GLU A 26 -4.136 0.168 3.817 1.00 0.00 N ATOM 321 CA GLU A 26 -4.984 -0.932 4.364 1.00 0.00 C ATOM 322 C GLU A 26 -4.804 -2.253 3.557 1.00 0.00 C ATOM 323 O GLU A 26 -5.692 -2.672 2.808 1.00 0.00 O ATOM 324 CB GLU A 26 -6.450 -0.423 4.406 1.00 0.00 C ATOM 325 CG GLU A 26 -6.805 0.412 5.657 1.00 0.00 C ATOM 326 CD GLU A 26 -7.252 -0.459 6.819 1.00 0.00 C ATOM 327 OE1 GLU A 26 -6.486 -0.972 7.629 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.599 -0.663 6.807 1.00 0.00 O ATOM 0 H GLU A 26 -4.257 0.331 2.817 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.676 -1.189 5.377 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.637 0.180 3.518 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.120 -1.281 4.356 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.938 1.000 5.958 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.597 1.118 5.408 1.00 0.00 H new ATOM 336 N SER A 27 -3.653 -2.925 3.755 1.00 0.00 N ATOM 337 CA SER A 27 -3.355 -4.228 3.104 1.00 0.00 C ATOM 338 C SER A 27 -3.473 -5.485 4.007 1.00 0.00 C ATOM 339 O SER A 27 -3.311 -5.435 5.228 1.00 0.00 O ATOM 340 CB SER A 27 -1.998 -4.168 2.365 1.00 0.00 C ATOM 341 OG SER A 27 -0.883 -4.175 3.252 1.00 0.00 O ATOM 0 H SER A 27 -2.907 -2.589 4.363 1.00 0.00 H new ATOM 0 HA SER A 27 -4.158 -4.369 2.380 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.922 -5.018 1.687 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.963 -3.267 1.753 1.00 0.00 H new ATOM 0 HG SER A 27 -0.945 -3.410 3.861 1.00 0.00 H new ATOM 347 N CYS A 28 -3.798 -6.619 3.353 1.00 0.00 N ATOM 348 CA CYS A 28 -4.106 -7.917 4.012 1.00 0.00 C ATOM 349 C CYS A 28 -5.347 -7.999 4.954 1.00 0.00 C ATOM 350 O CYS A 28 -5.498 -8.967 5.701 1.00 0.00 O ATOM 351 CB CYS A 28 -2.823 -8.508 4.613 1.00 0.00 C ATOM 352 SG CYS A 28 -2.900 -10.306 4.638 1.00 0.00 S ATOM 0 H CYS A 28 -3.856 -6.665 2.336 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.468 -8.553 3.204 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.960 -8.184 4.031 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.683 -8.131 5.626 1.00 0.00 H new ATOM 357 N GLN A 29 -6.274 -7.038 4.839 1.00 0.00 N ATOM 358 CA GLN A 29 -7.515 -6.993 5.658 1.00 0.00 C ATOM 359 C GLN A 29 -8.544 -8.135 5.370 1.00 0.00 C ATOM 360 O GLN A 29 -9.126 -8.681 6.308 1.00 0.00 O ATOM 361 CB GLN A 29 -8.092 -5.562 5.495 1.00 0.00 C ATOM 362 CG GLN A 29 -9.164 -5.223 6.553 1.00 0.00 C ATOM 363 CD GLN A 29 -9.625 -3.775 6.571 1.00 0.00 C ATOM 364 OE1 GLN A 29 -9.310 -3.006 7.475 1.00 0.00 O ATOM 365 NE2 GLN A 29 -10.405 -3.348 5.606 1.00 0.00 N ATOM 0 H GLN A 29 -6.194 -6.265 4.178 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.272 -7.194 6.701 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.280 -4.838 5.563 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.526 -5.462 4.500 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.032 -5.861 6.384 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.771 -5.474 7.538 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.673 -3.978 4.850 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.743 -2.386 5.612 1.00 0.00 H new ATOM 374 N GLY A 30 -8.708 -8.514 4.094 1.00 0.00 N ATOM 375 CA GLY A 30 -9.238 -9.851 3.734 1.00 0.00 C ATOM 376 C GLY A 30 -8.704 -10.345 2.381 1.00 0.00 C ATOM 377 O GLY A 30 -9.483 -10.508 1.443 1.00 0.00 O ATOM 0 H GLY A 30 -8.485 -7.922 3.294 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.970 -10.567 4.511 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.327 -9.811 3.700 1.00 0.00 H new ATOM 381 N ASP A 31 -7.368 -10.521 2.274 1.00 0.00 N ATOM 382 CA ASP A 31 -6.649 -10.644 0.964 1.00 0.00 C ATOM 383 C ASP A 31 -6.986 -9.478 -0.030 1.00 0.00 C ATOM 384 O ASP A 31 -7.724 -9.650 -1.002 1.00 0.00 O ATOM 385 CB ASP A 31 -6.814 -12.043 0.330 1.00 0.00 C ATOM 386 CG ASP A 31 -6.148 -13.171 1.099 1.00 0.00 C ATOM 387 OD1 ASP A 31 -6.756 -13.992 1.777 1.00 0.00 O ATOM 388 OD2 ASP A 31 -4.794 -13.170 0.950 1.00 0.00 O ATOM 0 H ASP A 31 -6.750 -10.583 3.083 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.588 -10.538 1.190 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.878 -12.262 0.239 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.406 -12.020 -0.680 1.00 0.00 H new ATOM 394 N THR A 32 -6.552 -8.258 0.308 1.00 0.00 N ATOM 395 CA THR A 32 -7.064 -7.001 -0.316 1.00 0.00 C ATOM 396 C THR A 32 -6.134 -5.839 0.141 1.00 0.00 C ATOM 397 O THR A 32 -5.898 -5.671 1.342 1.00 0.00 O ATOM 398 CB THR A 32 -8.547 -6.721 0.094 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.406 -7.754 -0.381 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.137 -5.437 -0.478 1.00 0.00 C ATOM 0 H THR A 32 -5.838 -8.099 1.019 1.00 0.00 H new ATOM 0 HA THR A 32 -7.055 -7.095 -1.402 1.00 0.00 H new ATOM 0 HB THR A 32 -8.500 -6.652 1.181 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.891 -8.380 -0.932 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.167 -5.328 -0.140 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.551 -4.584 -0.137 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.115 -5.480 -1.567 1.00 0.00 H new ATOM 408 N CYS A 33 -5.672 -5.020 -0.815 1.00 0.00 N ATOM 409 CA CYS A 33 -5.043 -3.718 -0.504 1.00 0.00 C ATOM 410 C CYS A 33 -6.004 -2.561 -0.860 1.00 0.00 C ATOM 411 O CYS A 33 -6.165 -2.198 -2.028 1.00 0.00 O ATOM 412 CB CYS A 33 -3.684 -3.606 -1.207 1.00 0.00 C ATOM 413 SG CYS A 33 -2.888 -2.072 -0.681 1.00 0.00 S ATOM 0 H CYS A 33 -5.720 -5.232 -1.812 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.851 -3.648 0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.057 -4.462 -0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.816 -3.612 -2.289 1.00 0.00 H new ATOM 418 N LYS A 34 -6.621 -1.981 0.173 1.00 0.00 N ATOM 419 CA LYS A 34 -7.336 -0.690 0.061 1.00 0.00 C ATOM 420 C LYS A 34 -6.330 0.496 0.174 1.00 0.00 C ATOM 421 O LYS A 34 -5.929 0.903 1.270 1.00 0.00 O ATOM 422 CB LYS A 34 -8.432 -0.614 1.158 1.00 0.00 C ATOM 423 CG LYS A 34 -9.732 -1.335 0.764 1.00 0.00 C ATOM 424 CD LYS A 34 -10.788 -1.266 1.880 1.00 0.00 C ATOM 425 CE LYS A 34 -12.080 -1.982 1.470 1.00 0.00 C ATOM 426 NZ LYS A 34 -13.090 -1.875 2.539 1.00 0.00 N ATOM 0 H LYS A 34 -6.644 -2.384 1.110 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.818 -0.618 -0.914 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -8.046 -1.051 2.079 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.654 0.432 1.370 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.134 -0.887 -0.145 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.513 -2.378 0.535 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.391 -1.720 2.788 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.006 -0.224 2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.468 -1.546 0.550 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.871 -3.031 1.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -13.959 -2.365 2.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.723 -2.312 3.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -13.301 -0.873 2.718 1.00 0.00 H new ATOM 439 N CYS A 35 -5.943 1.051 -0.979 1.00 0.00 N ATOM 440 CA CYS A 35 -5.210 2.333 -1.030 1.00 0.00 C ATOM 441 C CYS A 35 -6.201 3.512 -1.207 1.00 0.00 C ATOM 442 O CYS A 35 -6.893 3.609 -2.227 1.00 0.00 O ATOM 443 CB CYS A 35 -4.194 2.271 -2.188 1.00 0.00 C ATOM 444 SG CYS A 35 -3.392 3.873 -2.413 1.00 0.00 S ATOM 0 H CYS A 35 -6.122 0.637 -1.894 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.674 2.499 -0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.444 1.508 -1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.700 1.979 -3.108 1.00 0.00 H new ATOM 449 N LYS A 36 -6.220 4.437 -0.238 1.00 0.00 N ATOM 450 CA LYS A 36 -6.877 5.759 -0.414 1.00 0.00 C ATOM 451 C LYS A 36 -6.031 6.692 -1.332 1.00 0.00 C ATOM 452 O LYS A 36 -4.981 7.198 -0.936 1.00 0.00 O ATOM 453 CB LYS A 36 -7.155 6.277 1.010 1.00 0.00 C ATOM 454 CG LYS A 36 -8.015 7.545 1.044 1.00 0.00 C ATOM 455 CD LYS A 36 -8.300 8.020 2.476 1.00 0.00 C ATOM 456 CE LYS A 36 -9.148 9.303 2.542 1.00 0.00 C ATOM 457 NZ LYS A 36 -8.414 10.500 2.080 1.00 0.00 N ATOM 0 H LYS A 36 -5.791 4.304 0.678 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.825 5.705 -0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.654 5.494 1.582 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.206 6.478 1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.509 8.339 0.495 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.959 7.355 0.533 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.814 7.226 3.018 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.353 8.193 2.988 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.042 9.173 1.933 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.481 9.460 3.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.033 11.333 2.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.574 10.644 2.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.118 10.366 1.092 1.00 0.00 H new ATOM 470 N ALA A 37 -6.467 6.849 -2.588 1.00 0.00 N ATOM 471 CA ALA A 37 -5.656 7.467 -3.655 1.00 0.00 C ATOM 472 C ALA A 37 -6.187 8.853 -4.047 1.00 0.00 C ATOM 473 O ALA A 37 -7.360 9.104 -4.332 1.00 0.00 O ATOM 474 CB ALA A 37 -5.676 6.498 -4.844 1.00 0.00 C ATOM 0 H ALA A 37 -7.392 6.552 -2.898 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.636 7.633 -3.310 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.087 6.913 -5.662 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.252 5.541 -4.541 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.704 6.350 -5.176 1.00 0.00 H new