USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 118 hydrogens (8 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 NoAdj-H: A 9 SEP H2 : A 9 SEP N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 9 SEP H : A 9 SEP N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 14 SEP H2 : A 14 SEP N : A 13 ASN C :(H bumps) USER MOD NoAdj-H: A 14 SEP H : A 14 SEP N : A 13 ASN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 164:sc= 0.0525 (180deg=0.0164) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.0434 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 1.06 (180deg=0.992) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -7.242 -2.550 4.252 1.00 0.00 N ATOM 2 CA CYS A 1 -6.988 -3.832 3.535 1.00 0.00 C ATOM 3 C CYS A 1 -6.204 -3.608 2.226 1.00 0.00 C ATOM 4 O CYS A 1 -4.978 -3.744 2.229 1.00 0.00 O ATOM 5 CB CYS A 1 -8.285 -4.662 3.340 1.00 0.00 C ATOM 6 SG CYS A 1 -8.945 -5.194 4.954 1.00 0.00 S ATOM 0 H1 CYS A 1 -7.986 -2.692 4.965 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.369 -2.235 4.721 1.00 0.00 H new ATOM 0 H3 CYS A 1 -7.549 -1.826 3.571 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.345 -4.440 4.172 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.030 -4.066 2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -8.077 -5.534 2.719 1.00 0.00 H new ATOM 0 HG CYS A 1 -10.031 -5.885 4.772 1.00 0.00 H new ATOM 13 N ARG A 2 -6.876 -3.280 1.108 1.00 0.00 N ATOM 14 CA ARG A 2 -6.264 -3.178 -0.233 1.00 0.00 C ATOM 15 C ARG A 2 -5.251 -2.021 -0.343 1.00 0.00 C ATOM 16 O ARG A 2 -5.485 -0.925 0.169 1.00 0.00 O ATOM 17 CB ARG A 2 -7.381 -3.076 -1.292 1.00 0.00 C ATOM 18 CG ARG A 2 -6.866 -3.257 -2.732 1.00 0.00 C ATOM 19 CD ARG A 2 -8.008 -3.351 -3.756 1.00 0.00 C ATOM 20 NE ARG A 2 -8.753 -2.082 -3.882 1.00 0.00 N ATOM 21 CZ ARG A 2 -8.497 -1.080 -4.719 1.00 0.00 C ATOM 22 NH1 ARG A 2 -9.284 -0.025 -4.725 1.00 0.00 N ATOM 23 NH2 ARG A 2 -7.476 -1.102 -5.552 1.00 0.00 N ATOM 0 H ARG A 2 -7.875 -3.075 1.109 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.682 -4.082 -0.414 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.139 -3.832 -1.086 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.868 -2.104 -1.206 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.218 -2.420 -2.991 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.258 -4.160 -2.786 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.600 -3.628 -4.728 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.694 -4.145 -3.460 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.551 -1.960 -3.259 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.082 0.019 -4.091 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.096 0.748 -5.363 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.850 -1.907 -5.570 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.312 -0.314 -6.179 1.00 0.00 H new ATOM 34 N LYS A 3 -4.146 -2.278 -1.056 1.00 0.00 N ATOM 35 CA LYS A 3 -3.055 -1.325 -1.364 1.00 0.00 C ATOM 36 C LYS A 3 -2.151 -1.811 -2.519 1.00 0.00 C ATOM 37 O LYS A 3 -1.938 -1.076 -3.483 1.00 0.00 O ATOM 38 CB LYS A 3 -2.261 -0.968 -0.081 1.00 0.00 C ATOM 39 CG LYS A 3 -1.631 -2.156 0.673 1.00 0.00 C ATOM 40 CD LYS A 3 -1.067 -1.729 2.034 1.00 0.00 C ATOM 41 CE LYS A 3 -0.517 -2.959 2.775 1.00 0.00 C ATOM 42 NZ LYS A 3 -0.043 -2.618 4.145 1.00 0.00 N ATOM 0 H LYS A 3 -3.974 -3.200 -1.456 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.511 -0.404 -1.728 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.467 -0.271 -0.350 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.929 -0.442 0.602 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.381 -2.934 0.818 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.834 -2.589 0.069 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.276 -0.992 1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.847 -1.253 2.628 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.294 -3.721 2.839 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.305 -3.389 2.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.320 -3.475 4.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.716 -1.910 4.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.833 -2.231 4.700 1.00 0.00 H new ATOM 52 N ALA A 4 -1.678 -3.066 -2.451 1.00 0.00 N ATOM 53 CA ALA A 4 -0.829 -3.703 -3.470 1.00 0.00 C ATOM 54 C ALA A 4 -1.570 -4.735 -4.349 1.00 0.00 C ATOM 55 O ALA A 4 -1.200 -4.933 -5.507 1.00 0.00 O ATOM 56 CB ALA A 4 0.332 -4.373 -2.722 1.00 0.00 C ATOM 0 H ALA A 4 -1.881 -3.682 -1.664 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.487 -2.937 -4.166 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.993 -4.861 -3.438 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.891 -3.619 -2.168 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.062 -5.115 -2.028 1.00 0.00 H new ATOM 62 N GLY A 5 -2.591 -5.416 -3.798 1.00 0.00 N ATOM 63 CA GLY A 5 -3.310 -6.518 -4.466 1.00 0.00 C ATOM 64 C GLY A 5 -2.523 -7.837 -4.478 1.00 0.00 C ATOM 65 O GLY A 5 -2.626 -8.593 -5.444 1.00 0.00 O ATOM 0 H GLY A 5 -2.945 -5.214 -2.863 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.264 -6.677 -3.964 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.534 -6.227 -5.492 1.00 0.00 H new ATOM 69 N VAL A 6 -1.726 -8.099 -3.432 1.00 0.00 N ATOM 70 CA VAL A 6 -0.733 -9.201 -3.348 1.00 0.00 C ATOM 71 C VAL A 6 -0.119 -9.325 -1.947 1.00 0.00 C ATOM 72 O VAL A 6 -0.199 -10.373 -1.309 1.00 0.00 O ATOM 73 CB VAL A 6 0.380 -9.056 -4.430 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.177 -7.734 -4.419 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.346 -10.251 -4.409 1.00 0.00 C ATOM 0 H VAL A 6 -1.750 -7.532 -2.584 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.278 -10.124 -3.547 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.183 -9.037 -5.363 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.921 -7.751 -5.216 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.496 -6.897 -4.576 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.678 -7.619 -3.458 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.108 -10.116 -5.176 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.823 -10.316 -3.431 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.793 -11.170 -4.605 1.00 0.00 H new ATOM 85 N GLY A 7 0.491 -8.233 -1.483 1.00 0.00 N ATOM 86 CA GLY A 7 1.285 -8.142 -0.250 1.00 0.00 C ATOM 87 C GLY A 7 2.223 -6.942 -0.327 1.00 0.00 C ATOM 88 O GLY A 7 1.791 -5.813 -0.100 1.00 0.00 O ATOM 0 H GLY A 7 0.444 -7.343 -1.979 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.625 -8.045 0.612 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.861 -9.057 -0.109 1.00 0.00 H new ATOM 92 N GLN A 8 3.481 -7.172 -0.718 1.00 0.00 N ATOM 93 CA GLN A 8 4.438 -6.110 -1.054 1.00 0.00 C ATOM 94 C GLN A 8 5.248 -6.453 -2.330 1.00 0.00 C ATOM 95 O GLN A 8 6.471 -6.611 -2.293 1.00 0.00 O ATOM 96 CB GLN A 8 5.321 -5.694 0.147 1.00 0.00 C ATOM 97 CG GLN A 8 4.632 -4.808 1.214 1.00 0.00 C ATOM 98 CD GLN A 8 3.931 -5.569 2.351 1.00 0.00 C ATOM 99 OE1 GLN A 8 3.785 -6.786 2.368 1.00 0.00 O ATOM 100 NE2 GLN A 8 3.491 -4.873 3.382 1.00 0.00 N ATOM 0 H GLN A 8 3.869 -8.111 -0.811 1.00 0.00 H new ATOM 0 HA GLN A 8 3.856 -5.220 -1.293 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.688 -6.597 0.634 1.00 0.00 H new ATOM 0 HB3 GLN A 8 6.192 -5.161 -0.234 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.380 -4.146 1.650 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.897 -4.175 0.717 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.599 -3.859 3.396 1.00 0.00 H new ATOM 0 HE22 GLN A 8 3.043 -5.349 4.165 1.00 0.00 H new HETATM 107 N SEP A 9 4.538 -6.565 -3.467 1.00 0.00 N HETATM 108 CA SEP A 9 5.080 -6.653 -4.841 1.00 0.00 C HETATM 109 CB SEP A 9 5.003 -8.105 -5.358 1.00 0.00 C HETATM 110 OG SEP A 9 5.453 -8.300 -6.699 1.00 0.00 O HETATM 111 C SEP A 9 4.374 -5.622 -5.753 1.00 0.00 C HETATM 112 O SEP A 9 3.443 -5.930 -6.509 1.00 0.00 O HETATM 113 P SEP A 9 7.018 -8.352 -7.155 1.00 0.00 P HETATM 114 O1P SEP A 9 7.654 -9.366 -6.271 1.00 0.00 O HETATM 115 O2P SEP A 9 6.926 -8.776 -8.577 1.00 0.00 O HETATM 116 O3P SEP A 9 7.526 -6.966 -6.978 1.00 0.00 O HETATM 0 HB3 SEP A 9 5.594 -8.740 -4.698 1.00 0.00 H new HETATM 0 HB2 SEP A 9 3.970 -8.445 -5.286 1.00 0.00 H new HETATM 0 HA SEP A 9 6.138 -6.392 -4.846 1.00 0.00 H new ATOM 121 N TRP A 10 4.787 -4.354 -5.620 1.00 0.00 N ATOM 122 CA TRP A 10 4.152 -3.154 -6.188 1.00 0.00 C ATOM 123 C TRP A 10 5.133 -1.949 -6.174 1.00 0.00 C ATOM 124 O TRP A 10 6.220 -2.048 -6.751 1.00 0.00 O ATOM 125 CB TRP A 10 2.803 -2.889 -5.469 1.00 0.00 C ATOM 126 CG TRP A 10 2.866 -2.539 -4.006 1.00 0.00 C ATOM 127 CD1 TRP A 10 3.473 -3.271 -3.052 1.00 0.00 C ATOM 128 CD2 TRP A 10 2.333 -1.377 -3.304 1.00 0.00 C ATOM 129 NE1 TRP A 10 3.391 -2.642 -1.829 1.00 0.00 N ATOM 130 CE2 TRP A 10 2.696 -1.466 -1.928 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.645 -0.220 -3.702 1.00 0.00 C ATOM 132 CZ2 TRP A 10 2.408 -0.464 -0.997 1.00 0.00 C ATOM 133 CZ3 TRP A 10 1.303 0.770 -2.761 1.00 0.00 C ATOM 134 CH2 TRP A 10 1.677 0.654 -1.413 1.00 0.00 C ATOM 0 H TRP A 10 5.622 -4.124 -5.082 1.00 0.00 H new ATOM 0 HA TRP A 10 3.915 -3.314 -7.240 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.295 -2.077 -5.990 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.180 -3.777 -5.578 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.958 -4.221 -3.222 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.794 -3.004 -0.965 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.376 -0.088 -4.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.744 -0.551 0.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.742 1.635 -3.083 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.403 1.421 -0.704 1.00 0.00 H new ATOM 144 N LYS A 11 4.763 -0.808 -5.561 1.00 0.00 N ATOM 145 CA LYS A 11 5.634 0.373 -5.375 1.00 0.00 C ATOM 146 C LYS A 11 6.242 0.529 -3.952 1.00 0.00 C ATOM 147 O LYS A 11 7.285 1.172 -3.802 1.00 0.00 O ATOM 148 CB LYS A 11 4.870 1.636 -5.829 1.00 0.00 C ATOM 149 CG LYS A 11 3.755 2.065 -4.860 1.00 0.00 C ATOM 150 CD LYS A 11 4.073 3.348 -4.089 1.00 0.00 C ATOM 151 CE LYS A 11 3.187 3.427 -2.834 1.00 0.00 C ATOM 152 NZ LYS A 11 3.504 4.640 -2.036 1.00 0.00 N ATOM 0 H LYS A 11 3.829 -0.677 -5.172 1.00 0.00 H new ATOM 0 HA LYS A 11 6.512 0.221 -6.003 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.578 2.457 -5.941 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.435 1.453 -6.812 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.832 2.208 -5.422 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.573 1.259 -4.149 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.125 3.363 -3.805 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.902 4.218 -4.723 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.137 3.443 -3.126 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.334 2.536 -2.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.007 4.595 -1.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.529 4.688 -1.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.198 5.487 -2.556 1.00 0.00 H new ATOM 162 N GLU A 12 5.592 -0.050 -2.932 1.00 0.00 N ATOM 163 CA GLU A 12 5.907 0.003 -1.489 1.00 0.00 C ATOM 164 C GLU A 12 5.949 1.415 -0.848 1.00 0.00 C ATOM 165 O GLU A 12 5.700 2.424 -1.503 1.00 0.00 O ATOM 166 CB GLU A 12 7.193 -0.797 -1.153 1.00 0.00 C ATOM 167 CG GLU A 12 7.180 -2.286 -1.526 1.00 0.00 C ATOM 168 CD GLU A 12 7.579 -2.551 -2.987 1.00 0.00 C ATOM 169 OE1 GLU A 12 8.739 -2.254 -3.365 1.00 0.00 O ATOM 170 OE2 GLU A 12 6.746 -3.086 -3.751 1.00 0.00 O ATOM 0 H GLU A 12 4.762 -0.616 -3.105 1.00 0.00 H new ATOM 0 HA GLU A 12 5.046 -0.477 -1.025 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.034 -0.324 -1.660 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.379 -0.713 -0.082 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.861 -2.824 -0.867 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.182 -2.689 -1.350 1.00 0.00 H new ATOM 175 N ASN A 13 6.219 1.462 0.468 1.00 0.00 N ATOM 176 CA ASN A 13 6.533 2.601 1.359 1.00 0.00 C ATOM 177 C ASN A 13 5.347 2.993 2.270 1.00 0.00 C ATOM 178 O ASN A 13 5.514 3.067 3.491 1.00 0.00 O ATOM 179 CB ASN A 13 7.105 3.823 0.612 1.00 0.00 C ATOM 180 CG ASN A 13 7.743 4.839 1.560 1.00 0.00 C ATOM 181 OD1 ASN A 13 8.524 4.498 2.442 1.00 0.00 O ATOM 182 ND2 ASN A 13 7.450 6.118 1.398 1.00 0.00 N ATOM 0 H ASN A 13 6.224 0.593 1.003 1.00 0.00 H new ATOM 0 HA ASN A 13 7.329 2.240 2.010 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.849 3.488 -0.111 1.00 0.00 H new ATOM 0 HB3 ASN A 13 6.307 4.307 0.048 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.873 6.819 2.006 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.801 6.404 0.665 1.00 0.00 H new HETATM 188 N SEP A 14 4.154 3.174 1.681 1.00 0.00 N HETATM 189 CA SEP A 14 2.892 3.625 2.321 1.00 0.00 C HETATM 190 CB SEP A 14 3.046 5.003 2.998 1.00 0.00 C HETATM 191 OG SEP A 14 3.507 5.997 2.093 1.00 0.00 O HETATM 192 C SEP A 14 1.699 3.638 1.338 1.00 0.00 C HETATM 193 O SEP A 14 1.925 3.838 0.137 1.00 0.00 O HETATM 194 P SEP A 14 3.790 7.532 2.558 1.00 0.00 P HETATM 195 O1P SEP A 14 4.845 7.439 3.603 1.00 0.00 O HETATM 196 O2P SEP A 14 4.248 8.182 1.300 1.00 0.00 O HETATM 197 O3P SEP A 14 2.478 8.030 3.055 1.00 0.00 O HETATM 0 HB3 SEP A 14 2.087 5.310 3.415 1.00 0.00 H new HETATM 0 HB2 SEP A 14 3.744 4.921 3.831 1.00 0.00 H new HETATM 0 HA SEP A 14 2.673 2.889 3.094 1.00 0.00 H new ATOM 202 N PRO A 15 0.449 3.391 1.788 1.00 0.00 N ATOM 203 CA PRO A 15 -0.694 3.182 0.896 1.00 0.00 C ATOM 204 C PRO A 15 -1.229 4.479 0.263 1.00 0.00 C ATOM 205 O PRO A 15 -1.621 4.451 -0.904 1.00 0.00 O ATOM 206 CB PRO A 15 -1.758 2.495 1.760 1.00 0.00 C ATOM 207 CG PRO A 15 -1.451 2.980 3.176 1.00 0.00 C ATOM 208 CD PRO A 15 0.073 3.099 3.167 1.00 0.00 C ATOM 0 HA PRO A 15 -0.400 2.577 0.039 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.765 2.775 1.451 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.692 1.409 1.687 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.931 3.935 3.390 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.798 2.273 3.930 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.406 3.891 3.838 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.538 2.175 3.510 1.00 0.00 H new ATOM 213 N LEU A 16 -1.239 5.589 1.021 1.00 0.00 N ATOM 214 CA LEU A 16 -1.718 6.932 0.657 1.00 0.00 C ATOM 215 C LEU A 16 -3.259 6.985 0.611 1.00 0.00 C ATOM 216 O LEU A 16 -3.904 6.420 -0.272 1.00 0.00 O ATOM 217 CB LEU A 16 -1.078 7.440 -0.661 1.00 0.00 C ATOM 218 CG LEU A 16 -0.833 8.960 -0.711 1.00 0.00 C ATOM 219 CD1 LEU A 16 0.299 9.413 0.223 1.00 0.00 C ATOM 220 CD2 LEU A 16 -0.493 9.385 -2.148 1.00 0.00 C ATOM 0 H LEU A 16 -0.885 5.568 1.977 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.394 7.616 1.442 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.128 6.927 -0.809 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.724 7.162 -1.494 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.752 9.438 -0.372 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.425 10.493 0.145 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.049 9.151 1.251 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.227 8.918 -0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.321 10.461 -2.178 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.406 8.864 -2.478 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.323 9.132 -2.808 1.00 0.00 H new ATOM 231 N ASN A 17 -3.847 7.731 1.550 1.00 0.00 N ATOM 232 CA ASN A 17 -5.304 7.906 1.704 1.00 0.00 C ATOM 233 C ASN A 17 -5.769 9.330 1.313 1.00 0.00 C ATOM 234 O ASN A 17 -6.783 9.821 1.814 1.00 0.00 O ATOM 235 CB ASN A 17 -5.697 7.528 3.145 1.00 0.00 C ATOM 236 CG ASN A 17 -5.411 6.066 3.492 1.00 0.00 C ATOM 237 OD1 ASN A 17 -5.552 5.160 2.679 1.00 0.00 O ATOM 238 ND2 ASN A 17 -5.010 5.788 4.721 1.00 0.00 N ATOM 0 H ASN A 17 -3.311 8.248 2.248 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.821 7.241 1.012 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.157 8.171 3.841 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.759 7.726 3.287 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.819 4.823 4.989 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.891 6.539 5.401 1.00 0.00 H new ATOM 244 N VAL A 18 -5.011 10.019 0.445 1.00 0.00 N ATOM 245 CA VAL A 18 -5.243 11.450 0.112 1.00 0.00 C ATOM 246 C VAL A 18 -6.569 11.704 -0.623 1.00 0.00 C ATOM 247 O VAL A 18 -7.222 12.723 -0.387 1.00 0.00 O ATOM 248 CB VAL A 18 -4.101 12.080 -0.717 1.00 0.00 C ATOM 249 CG1 VAL A 18 -2.866 12.315 0.167 1.00 0.00 C ATOM 250 CG2 VAL A 18 -3.721 11.299 -1.988 1.00 0.00 C ATOM 0 H VAL A 18 -4.219 9.608 -0.050 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.283 11.931 1.089 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.491 13.033 -1.075 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.070 12.759 -0.431 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.126 12.989 0.983 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.525 11.364 0.576 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.912 11.816 -2.504 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.394 10.296 -1.715 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.587 11.232 -2.646 1.00 0.00 H new ATOM 260 N SER A 19 -6.961 10.771 -1.497 1.00 0.00 N ATOM 261 CA SER A 19 -8.163 10.824 -2.355 1.00 0.00 C ATOM 262 C SER A 19 -8.486 9.451 -2.960 1.00 0.00 C ATOM 263 O SER A 19 -7.612 8.867 -3.644 1.00 0.00 O ATOM 264 CB SER A 19 -7.983 11.880 -3.453 1.00 0.00 C ATOM 265 OG SER A 19 -9.225 12.093 -4.108 1.00 0.00 O ATOM 266 OXT SER A 19 -9.597 8.930 -2.703 1.00 0.00 O ATOM 0 H SER A 19 -6.426 9.914 -1.637 1.00 0.00 H new ATOM 0 HA SER A 19 -9.011 11.109 -1.732 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.622 12.813 -3.020 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.232 11.550 -4.171 1.00 0.00 H new ATOM 0 HG SER A 19 -9.113 12.769 -4.809 1.00 0.00 H new TER 271 SER A 19