USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 16 ASN :FLIP amide:sc= 0.676 F(o=-0.3,f=1.3) USER MOD Set 1.2: A 17 SER OG : rot -69:sc= 0.662 USER MOD Set 1.3: A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 8 MET CE :methyl -164:sc= -0.372 (180deg=-0.599) USER MOD Set 2.2: A 27 LYS NZ :NH3+ 180:sc=-0.00239 (180deg=0) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0727 USER MOD Single : A 6 GLN :FLIP amide:sc= -0.184 F(o=-0.7,f=-0.18) USER MOD Single : A 9 HIS : no HE2:sc= -0.294 X(o=-0.29,f=-0.39) USER MOD Single : A 10 ASN : amide:sc= -0.306 X(o=-0.31,f=-0.045) USER MOD Single : A 13 LYS NZ :NH3+ 175:sc= 0.701 (180deg=0.685) USER MOD Single : A 14 HIS : no HE2:sc= -3.18 K(o=-3.2,f=-6!) USER MOD Single : A 26 LYS NZ :NH3+ -158:sc= -0.165 (180deg=-0.53) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -14.728 5.123 -3.145 1.00 0.00 N ATOM 2 CA SER A 1 -15.078 3.744 -2.660 1.00 0.00 C ATOM 3 C SER A 1 -14.958 3.657 -1.125 1.00 0.00 C ATOM 4 O SER A 1 -15.927 3.352 -0.449 1.00 0.00 O ATOM 5 CB SER A 1 -14.077 2.793 -3.341 1.00 0.00 C ATOM 6 OG SER A 1 -14.463 2.589 -4.696 1.00 0.00 O ATOM 0 H1 SER A 1 -14.815 5.159 -4.181 1.00 0.00 H new ATOM 0 H2 SER A 1 -15.376 5.816 -2.718 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.750 5.349 -2.872 1.00 0.00 H new ATOM 0 HA SER A 1 -16.107 3.483 -2.907 1.00 0.00 H new ATOM 0 HB2 SER A 1 -13.072 3.213 -3.297 1.00 0.00 H new ATOM 0 HB3 SER A 1 -14.047 1.840 -2.813 1.00 0.00 H new ATOM 0 HG SER A 1 -13.825 1.985 -5.130 1.00 0.00 H new ATOM 14 N VAL A 2 -13.778 3.920 -0.578 1.00 0.00 N ATOM 15 CA VAL A 2 -13.563 3.859 0.901 1.00 0.00 C ATOM 16 C VAL A 2 -12.847 5.165 1.345 1.00 0.00 C ATOM 17 O VAL A 2 -13.191 6.238 0.868 1.00 0.00 O ATOM 18 CB VAL A 2 -12.700 2.582 1.132 1.00 0.00 C ATOM 19 CG1 VAL A 2 -13.494 1.324 0.753 1.00 0.00 C ATOM 20 CG2 VAL A 2 -11.390 2.626 0.308 1.00 0.00 C ATOM 0 H VAL A 2 -12.949 4.177 -1.113 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.481 3.794 1.486 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.443 2.550 2.191 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.878 0.441 0.920 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.392 1.261 1.368 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.777 1.375 -0.298 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.813 1.720 0.493 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.630 2.693 -0.753 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.804 3.496 0.603 1.00 0.00 H new ATOM 30 N SER A 3 -11.850 5.088 2.212 1.00 0.00 N ATOM 31 CA SER A 3 -11.099 6.312 2.641 1.00 0.00 C ATOM 32 C SER A 3 -9.642 6.197 2.162 1.00 0.00 C ATOM 33 O SER A 3 -9.198 5.117 1.829 1.00 0.00 O ATOM 34 CB SER A 3 -11.199 6.354 4.179 1.00 0.00 C ATOM 35 OG SER A 3 -10.284 5.431 4.767 1.00 0.00 O ATOM 0 H SER A 3 -11.528 4.220 2.640 1.00 0.00 H new ATOM 0 HA SER A 3 -11.504 7.230 2.216 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.986 7.362 4.535 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.216 6.114 4.489 1.00 0.00 H new ATOM 0 HG SER A 3 -10.360 5.472 5.743 1.00 0.00 H new ATOM 41 N GLU A 4 -8.895 7.289 2.125 1.00 0.00 N ATOM 42 CA GLU A 4 -7.453 7.216 1.663 1.00 0.00 C ATOM 43 C GLU A 4 -6.649 6.222 2.534 1.00 0.00 C ATOM 44 O GLU A 4 -5.822 5.487 2.026 1.00 0.00 O ATOM 45 CB GLU A 4 -6.879 8.639 1.801 1.00 0.00 C ATOM 46 CG GLU A 4 -5.938 8.945 0.620 1.00 0.00 C ATOM 47 CD GLU A 4 -4.740 7.976 0.615 1.00 0.00 C ATOM 48 OE1 GLU A 4 -3.884 8.110 1.477 1.00 0.00 O ATOM 49 OE2 GLU A 4 -4.706 7.111 -0.248 1.00 0.00 O ATOM 0 H GLU A 4 -9.216 8.220 2.392 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.390 6.862 0.634 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.691 9.366 1.828 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.337 8.732 2.742 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.485 8.860 -0.319 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.581 9.973 0.689 1.00 0.00 H new ATOM 56 N ILE A 5 -6.917 6.185 3.831 1.00 0.00 N ATOM 57 CA ILE A 5 -6.201 5.230 4.759 1.00 0.00 C ATOM 58 C ILE A 5 -6.594 3.784 4.401 1.00 0.00 C ATOM 59 O ILE A 5 -5.742 2.954 4.135 1.00 0.00 O ATOM 60 CB ILE A 5 -6.690 5.590 6.183 1.00 0.00 C ATOM 61 CG1 ILE A 5 -6.249 7.021 6.554 1.00 0.00 C ATOM 62 CG2 ILE A 5 -6.109 4.603 7.209 1.00 0.00 C ATOM 63 CD1 ILE A 5 -7.480 7.876 6.877 1.00 0.00 C ATOM 0 H ILE A 5 -7.607 6.781 4.288 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.116 5.307 4.682 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.778 5.531 6.196 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.578 6.994 7.413 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.692 7.465 5.729 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.460 4.867 8.207 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.434 3.592 6.965 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.020 4.650 7.183 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.163 8.886 7.138 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.135 7.915 6.006 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.019 7.436 7.716 1.00 0.00 H new ATOM 75 N GLN A 6 -7.889 3.508 4.377 1.00 0.00 N ATOM 76 CA GLN A 6 -8.406 2.144 4.022 1.00 0.00 C ATOM 77 C GLN A 6 -8.004 1.776 2.568 1.00 0.00 C ATOM 78 O GLN A 6 -7.738 0.624 2.281 1.00 0.00 O ATOM 79 CB GLN A 6 -9.933 2.272 4.214 1.00 0.00 C ATOM 80 CG GLN A 6 -10.683 1.174 3.469 1.00 0.00 C ATOM 81 CD GLN A 6 -11.960 0.788 4.231 1.00 0.00 C ATOM 82 OE1 GLN A 6 -12.878 1.692 4.476 1.00 0.00 O flip ATOM 83 NE2 GLN A 6 -12.127 -0.355 4.608 1.00 0.00 N flip ATOM 0 H GLN A 6 -8.617 4.188 4.594 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.996 1.341 4.635 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.173 2.222 5.276 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.265 3.247 3.858 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.939 1.515 2.466 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.042 0.300 3.354 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.417 -1.063 4.421 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -12.977 -0.607 5.112 1.00 0.00 H new ATOM 92 N LEU A 7 -7.930 2.756 1.671 1.00 0.00 N ATOM 93 CA LEU A 7 -7.513 2.495 0.244 1.00 0.00 C ATOM 94 C LEU A 7 -6.068 1.955 0.209 1.00 0.00 C ATOM 95 O LEU A 7 -5.774 1.043 -0.544 1.00 0.00 O ATOM 96 CB LEU A 7 -7.603 3.856 -0.470 1.00 0.00 C ATOM 97 CG LEU A 7 -7.452 3.672 -1.988 1.00 0.00 C ATOM 98 CD1 LEU A 7 -8.658 4.291 -2.704 1.00 0.00 C ATOM 99 CD2 LEU A 7 -6.166 4.362 -2.462 1.00 0.00 C ATOM 0 H LEU A 7 -8.144 3.732 1.875 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.146 1.751 -0.239 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.560 4.329 -0.247 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.824 4.522 -0.098 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.401 2.608 -2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.549 4.159 -3.781 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.572 3.800 -2.369 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.712 5.355 -2.472 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.059 4.232 -3.539 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.216 5.426 -2.229 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.308 3.920 -1.956 1.00 0.00 H new ATOM 111 N MET A 8 -5.181 2.492 1.048 1.00 0.00 N ATOM 112 CA MET A 8 -3.755 1.985 1.105 1.00 0.00 C ATOM 113 C MET A 8 -3.761 0.526 1.583 1.00 0.00 C ATOM 114 O MET A 8 -3.042 -0.303 1.060 1.00 0.00 O ATOM 115 CB MET A 8 -3.012 2.859 2.134 1.00 0.00 C ATOM 116 CG MET A 8 -3.007 4.322 1.691 1.00 0.00 C ATOM 117 SD MET A 8 -1.298 4.907 1.534 1.00 0.00 S ATOM 118 CE MET A 8 -1.552 6.024 0.133 1.00 0.00 C ATOM 0 H MET A 8 -5.388 3.256 1.691 1.00 0.00 H new ATOM 0 HA MET A 8 -3.274 2.035 0.128 1.00 0.00 H new ATOM 0 HB2 MET A 8 -3.491 2.770 3.109 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.988 2.504 2.249 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.526 4.425 0.738 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.546 4.933 2.415 1.00 0.00 H new ATOM 0 HE1 MET A 8 -0.589 6.276 -0.311 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.179 5.535 -0.613 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.042 6.935 0.478 1.00 0.00 H new ATOM 128 N HIS A 9 -4.595 0.221 2.569 1.00 0.00 N ATOM 129 CA HIS A 9 -4.701 -1.191 3.104 1.00 0.00 C ATOM 130 C HIS A 9 -5.280 -2.124 2.018 1.00 0.00 C ATOM 131 O HIS A 9 -4.768 -3.211 1.803 1.00 0.00 O ATOM 132 CB HIS A 9 -5.655 -1.137 4.322 1.00 0.00 C ATOM 133 CG HIS A 9 -5.151 -0.170 5.375 1.00 0.00 C ATOM 134 ND1 HIS A 9 -3.802 -0.010 5.670 1.00 0.00 N ATOM 135 CD2 HIS A 9 -5.817 0.702 6.199 1.00 0.00 C ATOM 136 CE1 HIS A 9 -3.707 0.926 6.630 1.00 0.00 C ATOM 137 NE2 HIS A 9 -4.905 1.392 6.989 1.00 0.00 N ATOM 0 H HIS A 9 -5.209 0.895 3.027 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.723 -1.577 3.391 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.650 -0.835 3.994 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.751 -2.132 4.756 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.026 -0.511 5.237 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -6.889 0.833 6.229 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.774 1.261 7.059 1.00 0.00 H new ATOM 145 N ASN A 10 -6.331 -1.689 1.324 1.00 0.00 N ATOM 146 CA ASN A 10 -6.952 -2.525 0.226 1.00 0.00 C ATOM 147 C ASN A 10 -5.948 -2.740 -0.923 1.00 0.00 C ATOM 148 O ASN A 10 -5.873 -3.818 -1.484 1.00 0.00 O ATOM 149 CB ASN A 10 -8.167 -1.728 -0.283 1.00 0.00 C ATOM 150 CG ASN A 10 -9.401 -2.050 0.569 1.00 0.00 C ATOM 151 OD1 ASN A 10 -9.853 -3.179 0.606 1.00 0.00 O ATOM 152 ND2 ASN A 10 -9.974 -1.100 1.256 1.00 0.00 N ATOM 0 H ASN A 10 -6.782 -0.787 1.476 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.240 -3.509 0.597 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.955 -0.660 -0.241 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.362 -1.974 -1.327 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.798 -1.305 1.821 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.598 -0.152 1.228 1.00 0.00 H new ATOM 159 N LEU A 11 -5.172 -1.723 -1.262 1.00 0.00 N ATOM 160 CA LEU A 11 -4.156 -1.862 -2.362 1.00 0.00 C ATOM 161 C LEU A 11 -2.740 -2.104 -1.780 1.00 0.00 C ATOM 162 O LEU A 11 -1.748 -1.839 -2.443 1.00 0.00 O ATOM 163 CB LEU A 11 -4.203 -0.523 -3.121 1.00 0.00 C ATOM 164 CG LEU A 11 -5.499 -0.422 -3.942 1.00 0.00 C ATOM 165 CD1 LEU A 11 -5.822 1.051 -4.206 1.00 0.00 C ATOM 166 CD2 LEU A 11 -5.321 -1.155 -5.280 1.00 0.00 C ATOM 0 H LEU A 11 -5.202 -0.804 -0.821 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.375 -2.711 -3.009 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.146 0.306 -2.415 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.339 -0.440 -3.780 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.316 -0.880 -3.385 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.741 1.123 -4.788 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.952 1.571 -3.257 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.004 1.509 -4.761 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.241 -1.082 -5.860 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.503 -0.700 -5.838 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.093 -2.204 -5.093 1.00 0.00 H new ATOM 178 N GLY A 12 -2.635 -2.603 -0.552 1.00 0.00 N ATOM 179 CA GLY A 12 -1.296 -2.841 0.067 1.00 0.00 C ATOM 180 C GLY A 12 -1.117 -4.316 0.464 1.00 0.00 C ATOM 181 O GLY A 12 -0.573 -4.595 1.518 1.00 0.00 O ATOM 0 H GLY A 12 -3.429 -2.852 0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.513 -2.554 -0.634 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.183 -2.209 0.948 1.00 0.00 H new ATOM 185 N LYS A 13 -1.554 -5.258 -0.366 1.00 0.00 N ATOM 186 CA LYS A 13 -1.380 -6.724 -0.026 1.00 0.00 C ATOM 187 C LYS A 13 -1.419 -7.649 -1.277 1.00 0.00 C ATOM 188 O LYS A 13 -0.695 -8.627 -1.337 1.00 0.00 O ATOM 189 CB LYS A 13 -2.495 -7.051 1.004 1.00 0.00 C ATOM 190 CG LYS A 13 -3.767 -7.637 0.357 1.00 0.00 C ATOM 191 CD LYS A 13 -4.611 -6.518 -0.268 1.00 0.00 C ATOM 192 CE LYS A 13 -5.904 -6.344 0.536 1.00 0.00 C ATOM 193 NZ LYS A 13 -7.012 -6.263 -0.466 1.00 0.00 N ATOM 0 H LYS A 13 -2.019 -5.075 -1.255 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.392 -6.911 0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.108 -7.760 1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.757 -6.143 1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.492 -8.365 -0.407 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.353 -8.168 1.107 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.048 -5.585 -0.277 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.845 -6.760 -1.305 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.055 -7.182 1.216 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.864 -5.442 1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.926 -6.229 0.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.898 -5.404 -1.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.984 -7.099 -1.083 1.00 0.00 H new ATOM 207 N HIS A 14 -2.272 -7.358 -2.244 1.00 0.00 N ATOM 208 CA HIS A 14 -2.405 -8.217 -3.491 1.00 0.00 C ATOM 209 C HIS A 14 -1.056 -8.454 -4.213 1.00 0.00 C ATOM 210 O HIS A 14 -0.766 -9.556 -4.638 1.00 0.00 O ATOM 211 CB HIS A 14 -3.423 -7.500 -4.434 1.00 0.00 C ATOM 212 CG HIS A 14 -3.083 -6.027 -4.614 1.00 0.00 C ATOM 213 ND1 HIS A 14 -2.234 -5.570 -5.613 1.00 0.00 N ATOM 214 CD2 HIS A 14 -3.425 -4.917 -3.883 1.00 0.00 C ATOM 215 CE1 HIS A 14 -2.092 -4.242 -5.444 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.800 -3.797 -4.412 1.00 0.00 N ATOM 0 H HIS A 14 -2.894 -6.549 -2.226 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.755 -9.209 -3.207 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.429 -7.994 -5.406 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.428 -7.594 -4.023 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.798 -6.136 -6.341 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -4.082 -4.916 -3.025 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.477 -3.614 -6.072 1.00 0.00 H new ATOM 224 N LEU A 15 -0.287 -7.399 -4.347 1.00 0.00 N ATOM 225 CA LEU A 15 1.073 -7.369 -5.036 1.00 0.00 C ATOM 226 C LEU A 15 1.773 -8.749 -5.134 1.00 0.00 C ATOM 227 O LEU A 15 1.833 -9.320 -6.210 1.00 0.00 O ATOM 228 CB LEU A 15 1.965 -6.394 -4.214 1.00 0.00 C ATOM 229 CG LEU A 15 1.214 -5.112 -3.809 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.566 -5.310 -2.437 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.192 -3.940 -3.733 1.00 0.00 C ATOM 0 H LEU A 15 -0.559 -6.486 -3.983 1.00 0.00 H new ATOM 0 HA LEU A 15 0.924 -7.050 -6.068 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.323 -6.901 -3.318 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.844 -6.127 -4.801 1.00 0.00 H new ATOM 0 HG LEU A 15 0.447 -4.899 -4.554 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.035 -4.402 -2.151 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.136 -6.142 -2.483 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.337 -5.527 -1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.655 -3.036 -3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.961 -4.156 -2.992 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.658 -3.791 -4.707 1.00 0.00 H new ATOM 243 N ASN A 16 2.316 -9.272 -4.032 1.00 0.00 N ATOM 244 CA ASN A 16 3.036 -10.597 -4.070 1.00 0.00 C ATOM 245 C ASN A 16 3.303 -11.123 -2.637 1.00 0.00 C ATOM 246 O ASN A 16 2.656 -12.056 -2.195 1.00 0.00 O ATOM 247 CB ASN A 16 4.342 -10.305 -4.840 1.00 0.00 C ATOM 248 CG ASN A 16 5.190 -11.570 -4.952 1.00 0.00 C ATOM 249 OD1 ASN A 16 6.292 -11.649 -4.270 1.00 0.00 O flip ATOM 250 ND2 ASN A 16 4.848 -12.491 -5.667 1.00 0.00 N flip ATOM 0 H ASN A 16 2.286 -8.830 -3.113 1.00 0.00 H new ATOM 0 HA ASN A 16 2.454 -11.380 -4.555 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.108 -9.928 -5.835 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.907 -9.526 -4.328 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.982 -12.427 -6.202 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.427 -13.328 -5.732 1.00 0.00 H new ATOM 257 N SER A 17 4.244 -10.525 -1.926 1.00 0.00 N ATOM 258 CA SER A 17 4.585 -10.950 -0.514 1.00 0.00 C ATOM 259 C SER A 17 5.459 -9.857 0.129 1.00 0.00 C ATOM 260 O SER A 17 5.109 -9.304 1.159 1.00 0.00 O ATOM 261 CB SER A 17 5.339 -12.295 -0.615 1.00 0.00 C ATOM 262 OG SER A 17 6.472 -12.173 -1.471 1.00 0.00 O ATOM 0 H SER A 17 4.802 -9.744 -2.272 1.00 0.00 H new ATOM 0 HA SER A 17 3.698 -11.078 0.107 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.659 -12.614 0.377 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.669 -13.066 -0.997 1.00 0.00 H new ATOM 0 HG SER A 17 6.172 -12.043 -2.395 1.00 0.00 H new ATOM 268 N MET A 18 6.561 -9.513 -0.517 1.00 0.00 N ATOM 269 CA MET A 18 7.453 -8.414 -0.019 1.00 0.00 C ATOM 270 C MET A 18 7.098 -7.082 -0.729 1.00 0.00 C ATOM 271 O MET A 18 7.507 -6.025 -0.276 1.00 0.00 O ATOM 272 CB MET A 18 8.886 -8.849 -0.368 1.00 0.00 C ATOM 273 CG MET A 18 9.459 -9.716 0.761 1.00 0.00 C ATOM 274 SD MET A 18 9.917 -11.343 0.107 1.00 0.00 S ATOM 275 CE MET A 18 8.999 -12.345 1.302 1.00 0.00 C ATOM 0 H MET A 18 6.879 -9.957 -1.379 1.00 0.00 H new ATOM 0 HA MET A 18 7.339 -8.249 1.052 1.00 0.00 H new ATOM 0 HB2 MET A 18 8.888 -9.408 -1.304 1.00 0.00 H new ATOM 0 HB3 MET A 18 9.515 -7.972 -0.519 1.00 0.00 H new ATOM 0 HG2 MET A 18 10.331 -9.230 1.199 1.00 0.00 H new ATOM 0 HG3 MET A 18 8.723 -9.827 1.557 1.00 0.00 H new ATOM 0 HE1 MET A 18 9.145 -13.402 1.079 1.00 0.00 H new ATOM 0 HE2 MET A 18 9.360 -12.133 2.308 1.00 0.00 H new ATOM 0 HE3 MET A 18 7.938 -12.104 1.240 1.00 0.00 H new ATOM 285 N GLU A 19 6.329 -7.122 -1.828 1.00 0.00 N ATOM 286 CA GLU A 19 5.939 -5.857 -2.552 1.00 0.00 C ATOM 287 C GLU A 19 5.055 -4.984 -1.647 1.00 0.00 C ATOM 288 O GLU A 19 5.289 -3.803 -1.525 1.00 0.00 O ATOM 289 CB GLU A 19 5.156 -6.305 -3.794 1.00 0.00 C ATOM 290 CG GLU A 19 6.085 -7.002 -4.799 1.00 0.00 C ATOM 291 CD GLU A 19 5.496 -6.882 -6.211 1.00 0.00 C ATOM 292 OE1 GLU A 19 4.533 -7.578 -6.498 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.017 -6.093 -6.982 1.00 0.00 O ATOM 0 H GLU A 19 5.963 -7.980 -2.242 1.00 0.00 H new ATOM 0 HA GLU A 19 6.811 -5.264 -2.826 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.355 -6.984 -3.500 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.685 -5.442 -4.264 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.076 -6.550 -4.768 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.205 -8.052 -4.532 1.00 0.00 H new ATOM 300 N ARG A 20 4.061 -5.570 -0.996 1.00 0.00 N ATOM 301 CA ARG A 20 3.169 -4.777 -0.055 1.00 0.00 C ATOM 302 C ARG A 20 3.989 -4.173 1.104 1.00 0.00 C ATOM 303 O ARG A 20 3.665 -3.101 1.586 1.00 0.00 O ATOM 304 CB ARG A 20 2.092 -5.736 0.514 1.00 0.00 C ATOM 305 CG ARG A 20 2.686 -7.076 0.986 1.00 0.00 C ATOM 306 CD ARG A 20 2.281 -8.178 0.001 1.00 0.00 C ATOM 307 NE ARG A 20 1.260 -8.996 0.724 1.00 0.00 N ATOM 308 CZ ARG A 20 1.396 -10.295 0.812 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.071 -10.816 1.814 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.855 -11.071 -0.100 1.00 0.00 N ATOM 0 H ARG A 20 3.827 -6.560 -1.073 1.00 0.00 H new ATOM 0 HA ARG A 20 2.705 -3.956 -0.602 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.585 -5.253 1.349 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.338 -5.925 -0.250 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.772 -7.006 1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.326 -7.315 1.987 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.869 -7.755 -0.915 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.140 -8.785 -0.286 1.00 0.00 H new ATOM 0 HE ARG A 20 0.454 -8.540 1.151 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.487 -10.208 2.520 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.179 -11.828 1.885 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.331 -10.661 -0.873 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.959 -12.084 -0.035 1.00 0.00 H new ATOM 324 N VAL A 21 5.047 -4.853 1.543 1.00 0.00 N ATOM 325 CA VAL A 21 5.903 -4.323 2.668 1.00 0.00 C ATOM 326 C VAL A 21 6.535 -2.979 2.254 1.00 0.00 C ATOM 327 O VAL A 21 6.415 -2.004 2.974 1.00 0.00 O ATOM 328 CB VAL A 21 6.992 -5.394 2.935 1.00 0.00 C ATOM 329 CG1 VAL A 21 7.963 -4.900 4.019 1.00 0.00 C ATOM 330 CG2 VAL A 21 6.341 -6.704 3.411 1.00 0.00 C ATOM 0 H VAL A 21 5.348 -5.751 1.166 1.00 0.00 H new ATOM 0 HA VAL A 21 5.319 -4.141 3.570 1.00 0.00 H new ATOM 0 HB VAL A 21 7.536 -5.571 2.007 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.724 -5.659 4.199 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.441 -3.979 3.687 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.413 -4.711 4.941 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.115 -7.449 3.595 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.787 -6.521 4.331 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.659 -7.071 2.644 1.00 0.00 H new ATOM 340 N GLU A 22 7.184 -2.919 1.096 1.00 0.00 N ATOM 341 CA GLU A 22 7.807 -1.624 0.634 1.00 0.00 C ATOM 342 C GLU A 22 6.735 -0.647 0.095 1.00 0.00 C ATOM 343 O GLU A 22 6.875 0.545 0.243 1.00 0.00 O ATOM 344 CB GLU A 22 8.852 -1.994 -0.450 1.00 0.00 C ATOM 345 CG GLU A 22 8.180 -2.491 -1.742 1.00 0.00 C ATOM 346 CD GLU A 22 9.146 -3.380 -2.531 1.00 0.00 C ATOM 347 OE1 GLU A 22 9.148 -4.578 -2.292 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.862 -2.851 -3.366 1.00 0.00 O ATOM 0 H GLU A 22 7.306 -3.707 0.459 1.00 0.00 H new ATOM 0 HA GLU A 22 8.289 -1.104 1.462 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.469 -1.124 -0.672 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.517 -2.767 -0.065 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.276 -3.049 -1.499 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.875 -1.641 -2.352 1.00 0.00 H new ATOM 355 N TRP A 23 5.677 -1.146 -0.527 1.00 0.00 N ATOM 356 CA TRP A 23 4.605 -0.276 -1.089 1.00 0.00 C ATOM 357 C TRP A 23 3.826 0.491 -0.007 1.00 0.00 C ATOM 358 O TRP A 23 3.485 1.639 -0.218 1.00 0.00 O ATOM 359 CB TRP A 23 3.720 -1.283 -1.836 1.00 0.00 C ATOM 360 CG TRP A 23 2.670 -0.593 -2.603 1.00 0.00 C ATOM 361 CD1 TRP A 23 2.725 -0.333 -3.906 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.417 -0.096 -2.122 1.00 0.00 C ATOM 363 NE1 TRP A 23 1.553 0.316 -4.275 1.00 0.00 N ATOM 364 CE2 TRP A 23 0.707 0.479 -3.189 1.00 0.00 C ATOM 365 CE3 TRP A 23 0.853 -0.100 -0.858 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.557 1.043 -2.996 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.410 0.462 -0.644 1.00 0.00 C ATOM 368 CH2 TRP A 23 -1.120 1.034 -1.713 1.00 0.00 C ATOM 0 H TRP A 23 5.520 -2.144 -0.665 1.00 0.00 H new ATOM 0 HA TRP A 23 4.995 0.518 -1.725 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.333 -1.882 -2.509 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.263 -1.970 -1.124 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.542 -0.584 -4.566 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.343 0.631 -5.222 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.392 -0.540 -0.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.093 1.480 -3.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.841 0.456 0.346 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.096 1.465 -1.546 1.00 0.00 H new ATOM 379 N LEU A 24 3.532 -0.118 1.127 1.00 0.00 N ATOM 380 CA LEU A 24 2.752 0.611 2.199 1.00 0.00 C ATOM 381 C LEU A 24 3.571 1.750 2.862 1.00 0.00 C ATOM 382 O LEU A 24 3.004 2.560 3.578 1.00 0.00 O ATOM 383 CB LEU A 24 2.365 -0.458 3.239 1.00 0.00 C ATOM 384 CG LEU A 24 1.133 -1.246 2.754 1.00 0.00 C ATOM 385 CD1 LEU A 24 1.013 -2.551 3.547 1.00 0.00 C ATOM 386 CD2 LEU A 24 -0.138 -0.408 2.961 1.00 0.00 C ATOM 0 H LEU A 24 3.794 -1.077 1.357 1.00 0.00 H new ATOM 0 HA LEU A 24 1.879 1.098 1.765 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.201 -1.138 3.401 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.149 0.016 4.197 1.00 0.00 H new ATOM 0 HG LEU A 24 1.249 -1.471 1.694 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.141 -3.107 3.203 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.910 -3.152 3.396 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.903 -2.324 4.607 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.005 -0.971 2.616 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.253 -0.177 4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.059 0.520 2.394 1.00 0.00 H new ATOM 398 N ARG A 25 4.880 1.830 2.630 1.00 0.00 N ATOM 399 CA ARG A 25 5.710 2.930 3.253 1.00 0.00 C ATOM 400 C ARG A 25 6.394 3.779 2.173 1.00 0.00 C ATOM 401 O ARG A 25 6.389 4.995 2.260 1.00 0.00 O ATOM 402 CB ARG A 25 6.799 2.304 4.163 1.00 0.00 C ATOM 403 CG ARG A 25 6.530 0.833 4.488 1.00 0.00 C ATOM 404 CD ARG A 25 7.794 0.212 5.080 1.00 0.00 C ATOM 405 NE ARG A 25 8.554 -0.243 3.887 1.00 0.00 N ATOM 406 CZ ARG A 25 9.687 0.327 3.552 1.00 0.00 C ATOM 407 NH1 ARG A 25 10.777 0.087 4.250 1.00 0.00 N ATOM 408 NH2 ARG A 25 9.728 1.131 2.511 1.00 0.00 N ATOM 0 H ARG A 25 5.401 1.182 2.039 1.00 0.00 H new ATOM 0 HA ARG A 25 5.048 3.569 3.838 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.769 2.391 3.673 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.859 2.871 5.092 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.704 0.749 5.194 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.235 0.297 3.586 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.361 0.937 5.664 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.558 -0.618 5.746 1.00 0.00 H new ATOM 0 HE ARG A 25 8.190 -1.009 3.321 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.741 -0.542 5.052 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.658 0.530 3.989 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.882 1.308 1.970 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.606 1.577 2.246 1.00 0.00 H new ATOM 422 N LYS A 26 6.992 3.151 1.162 1.00 0.00 N ATOM 423 CA LYS A 26 7.698 3.944 0.085 1.00 0.00 C ATOM 424 C LYS A 26 6.706 4.748 -0.798 1.00 0.00 C ATOM 425 O LYS A 26 7.118 5.671 -1.470 1.00 0.00 O ATOM 426 CB LYS A 26 8.620 2.939 -0.684 1.00 0.00 C ATOM 427 CG LYS A 26 8.374 2.926 -2.201 1.00 0.00 C ATOM 428 CD LYS A 26 6.968 2.406 -2.463 1.00 0.00 C ATOM 429 CE LYS A 26 7.021 1.048 -3.185 1.00 0.00 C ATOM 430 NZ LYS A 26 5.838 1.026 -4.101 1.00 0.00 N ATOM 0 H LYS A 26 7.019 2.138 1.042 1.00 0.00 H new ATOM 0 HA LYS A 26 8.325 4.730 0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.662 3.195 -0.494 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.461 1.936 -0.289 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.488 3.930 -2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.110 2.293 -2.698 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.431 2.302 -1.520 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.415 3.125 -3.068 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.950 0.939 -3.744 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.979 0.224 -2.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.596 0.041 -4.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.028 1.480 -3.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.066 1.541 -4.975 1.00 0.00 H new ATOM 444 N LYS A 27 5.414 4.425 -0.793 1.00 0.00 N ATOM 445 CA LYS A 27 4.427 5.204 -1.618 1.00 0.00 C ATOM 446 C LYS A 27 4.352 6.654 -1.119 1.00 0.00 C ATOM 447 O LYS A 27 4.737 7.571 -1.826 1.00 0.00 O ATOM 448 CB LYS A 27 3.075 4.504 -1.422 1.00 0.00 C ATOM 449 CG LYS A 27 2.699 3.789 -2.704 1.00 0.00 C ATOM 450 CD LYS A 27 1.177 3.646 -2.799 1.00 0.00 C ATOM 451 CE LYS A 27 0.507 5.028 -2.884 1.00 0.00 C ATOM 452 NZ LYS A 27 -0.963 4.757 -2.932 1.00 0.00 N ATOM 0 H LYS A 27 5.012 3.658 -0.253 1.00 0.00 H new ATOM 0 HA LYS A 27 4.714 5.235 -2.669 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.135 3.793 -0.598 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.308 5.233 -1.159 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.074 4.345 -3.563 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.167 2.805 -2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.916 3.055 -3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.802 3.107 -1.929 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.765 5.643 -2.022 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.835 5.569 -3.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.480 5.657 -2.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.182 4.177 -3.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.250 4.248 -2.072 1.00 0.00 H new ATOM 466 N LEU A 28 3.873 6.854 0.097 1.00 0.00 N ATOM 467 CA LEU A 28 3.780 8.243 0.673 1.00 0.00 C ATOM 468 C LEU A 28 5.189 8.871 0.855 1.00 0.00 C ATOM 469 O LEU A 28 5.335 10.079 0.778 1.00 0.00 O ATOM 470 CB LEU A 28 3.046 8.108 2.032 1.00 0.00 C ATOM 471 CG LEU A 28 3.827 7.200 3.012 1.00 0.00 C ATOM 472 CD1 LEU A 28 4.456 8.049 4.123 1.00 0.00 C ATOM 473 CD2 LEU A 28 2.873 6.173 3.634 1.00 0.00 C ATOM 0 H LEU A 28 3.543 6.112 0.714 1.00 0.00 H new ATOM 0 HA LEU A 28 3.236 8.907 0.002 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.915 9.095 2.475 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.050 7.697 1.869 1.00 0.00 H new ATOM 0 HG LEU A 28 4.615 6.682 2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.004 7.403 4.809 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.140 8.775 3.683 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.672 8.574 4.668 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.425 5.535 4.324 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.082 6.692 4.175 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.433 5.561 2.846 1.00 0.00 H new ATOM 485 N GLN A 29 6.218 8.056 1.078 1.00 0.00 N ATOM 486 CA GLN A 29 7.618 8.592 1.250 1.00 0.00 C ATOM 487 C GLN A 29 8.244 8.972 -0.109 1.00 0.00 C ATOM 488 O GLN A 29 9.069 9.868 -0.171 1.00 0.00 O ATOM 489 CB GLN A 29 8.428 7.453 1.891 1.00 0.00 C ATOM 490 CG GLN A 29 8.192 7.428 3.408 1.00 0.00 C ATOM 491 CD GLN A 29 8.856 6.184 4.017 1.00 0.00 C ATOM 492 OE1 GLN A 29 10.058 6.017 3.931 1.00 0.00 O ATOM 493 NE2 GLN A 29 8.122 5.296 4.637 1.00 0.00 N ATOM 0 H GLN A 29 6.140 7.041 1.147 1.00 0.00 H new ATOM 0 HA GLN A 29 7.613 9.494 1.863 1.00 0.00 H new ATOM 0 HB2 GLN A 29 8.136 6.498 1.454 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.489 7.588 1.682 1.00 0.00 H new ATOM 0 HG2 GLN A 29 8.601 8.330 3.864 1.00 0.00 H new ATOM 0 HG3 GLN A 29 7.123 7.421 3.619 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.114 5.431 4.712 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.558 4.469 5.045 1.00 0.00 H new ATOM 502 N ASP A 30 7.874 8.289 -1.188 1.00 0.00 N ATOM 503 CA ASP A 30 8.459 8.595 -2.538 1.00 0.00 C ATOM 504 C ASP A 30 7.328 8.801 -3.558 1.00 0.00 C ATOM 505 O ASP A 30 6.687 7.852 -3.988 1.00 0.00 O ATOM 506 CB ASP A 30 9.325 7.370 -2.915 1.00 0.00 C ATOM 507 CG ASP A 30 10.329 7.043 -1.793 1.00 0.00 C ATOM 508 OD1 ASP A 30 11.318 7.750 -1.681 1.00 0.00 O ATOM 509 OD2 ASP A 30 10.085 6.094 -1.064 1.00 0.00 O ATOM 0 H ASP A 30 7.190 7.533 -1.182 1.00 0.00 H new ATOM 0 HA ASP A 30 9.057 9.506 -2.528 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.683 6.508 -3.098 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.862 7.570 -3.842 1.00 0.00 H new ATOM 514 N VAL A 31 7.078 10.042 -3.936 1.00 0.00 N ATOM 515 CA VAL A 31 5.985 10.351 -4.927 1.00 0.00 C ATOM 516 C VAL A 31 6.595 10.959 -6.210 1.00 0.00 C ATOM 517 O VAL A 31 6.341 10.414 -7.270 1.00 0.00 O ATOM 518 CB VAL A 31 5.045 11.351 -4.207 1.00 0.00 C ATOM 519 CG1 VAL A 31 3.938 11.822 -5.163 1.00 0.00 C ATOM 520 CG2 VAL A 31 4.395 10.674 -2.989 1.00 0.00 C ATOM 521 OXT VAL A 31 7.306 11.953 -6.112 1.00 0.00 O ATOM 0 H VAL A 31 7.588 10.858 -3.598 1.00 0.00 H new ATOM 0 HA VAL A 31 5.437 9.461 -5.238 1.00 0.00 H new ATOM 0 HB VAL A 31 5.635 12.208 -3.883 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.284 12.524 -4.645 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.387 12.313 -6.026 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.356 10.963 -5.497 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.736 11.383 -2.488 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.817 9.811 -3.318 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.171 10.348 -2.297 1.00 0.00 H new TER 531 VAL A 31