USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=7 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 : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 18 MET CE :methyl -159:sc= 0 (180deg=0) USER MOD Set 2.1: A 6 GLN : amide:sc= 0 K(o=-0.15,f=0.51) USER MOD Set 2.2: A 10 ASN : amide:sc= -0.278 K(o=-0.15,f=0.51) USER MOD Set 2.3: A 13 LYS NZ :NH3+ 180:sc= 0.124 (180deg=0.124) 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 USER MOD Single : A 8 MET CE :methyl -136:sc= -0.168 (180deg=-1.07) USER MOD Single : A 9 HIS : no HD1:sc= -0.222 X(o=-0.22,f=-0.57) USER MOD Single : A 14 HIS : no HE2:sc= -2.6 K(o=-2.6,f=-6.6!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -150:sc= -0.142 (180deg=-0.771) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= -0.076 (180deg=-0.076) USER MOD Single : A 29 GLN : amide:sc= 0.622 K(o=0.62,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -14.586 2.729 -3.783 1.00 0.00 N ATOM 2 CA SER A 1 -15.424 3.755 -3.074 1.00 0.00 C ATOM 3 C SER A 1 -15.569 3.382 -1.582 1.00 0.00 C ATOM 4 O SER A 1 -16.590 2.863 -1.150 1.00 0.00 O ATOM 5 CB SER A 1 -16.786 3.747 -3.792 1.00 0.00 C ATOM 6 OG SER A 1 -16.672 4.441 -5.029 1.00 0.00 O ATOM 0 H1 SER A 1 -14.494 2.989 -4.786 1.00 0.00 H new ATOM 0 H2 SER A 1 -13.642 2.690 -3.348 1.00 0.00 H new ATOM 0 H3 SER A 1 -15.041 1.797 -3.707 1.00 0.00 H new ATOM 0 HA SER A 1 -14.975 4.748 -3.104 1.00 0.00 H new ATOM 0 HB2 SER A 1 -17.112 2.721 -3.966 1.00 0.00 H new ATOM 0 HB3 SER A 1 -17.543 4.220 -3.166 1.00 0.00 H new ATOM 0 HG SER A 1 -17.538 4.435 -5.488 1.00 0.00 H new ATOM 14 N VAL A 2 -14.535 3.641 -0.799 1.00 0.00 N ATOM 15 CA VAL A 2 -14.551 3.318 0.663 1.00 0.00 C ATOM 16 C VAL A 2 -14.018 4.551 1.445 1.00 0.00 C ATOM 17 O VAL A 2 -14.401 5.673 1.145 1.00 0.00 O ATOM 18 CB VAL A 2 -13.644 2.056 0.808 1.00 0.00 C ATOM 19 CG1 VAL A 2 -14.296 0.851 0.115 1.00 0.00 C ATOM 20 CG2 VAL A 2 -12.242 2.294 0.198 1.00 0.00 C ATOM 0 H VAL A 2 -13.669 4.070 -1.125 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.541 3.106 1.066 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.531 1.855 1.873 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.653 -0.023 0.223 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.264 0.648 0.573 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.434 1.071 -0.944 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.636 1.395 0.316 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.341 2.528 -0.862 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.759 3.127 0.710 1.00 0.00 H new ATOM 30 N SER A 3 -13.129 4.366 2.408 1.00 0.00 N ATOM 31 CA SER A 3 -12.549 5.521 3.168 1.00 0.00 C ATOM 32 C SER A 3 -11.083 5.694 2.750 1.00 0.00 C ATOM 33 O SER A 3 -10.499 4.779 2.205 1.00 0.00 O ATOM 34 CB SER A 3 -12.648 5.133 4.649 1.00 0.00 C ATOM 35 OG SER A 3 -14.003 5.230 5.074 1.00 0.00 O ATOM 0 H SER A 3 -12.782 3.452 2.697 1.00 0.00 H new ATOM 0 HA SER A 3 -13.069 6.460 2.976 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.281 4.117 4.795 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.019 5.789 5.251 1.00 0.00 H new ATOM 0 HG SER A 3 -14.068 4.981 6.020 1.00 0.00 H new ATOM 41 N GLU A 4 -10.475 6.844 3.003 1.00 0.00 N ATOM 42 CA GLU A 4 -9.023 7.038 2.613 1.00 0.00 C ATOM 43 C GLU A 4 -8.144 5.950 3.269 1.00 0.00 C ATOM 44 O GLU A 4 -7.254 5.412 2.639 1.00 0.00 O ATOM 45 CB GLU A 4 -8.613 8.435 3.116 1.00 0.00 C ATOM 46 CG GLU A 4 -7.683 9.115 2.092 1.00 0.00 C ATOM 47 CD GLU A 4 -6.413 8.270 1.862 1.00 0.00 C ATOM 48 OE1 GLU A 4 -5.564 8.249 2.741 1.00 0.00 O ATOM 49 OE2 GLU A 4 -6.316 7.654 0.811 1.00 0.00 O ATOM 0 H GLU A 4 -10.913 7.646 3.456 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.892 6.958 1.534 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.500 9.047 3.276 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.107 8.350 4.078 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.211 9.251 1.148 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.406 10.107 2.448 1.00 0.00 H new ATOM 56 N ILE A 5 -8.422 5.611 4.519 1.00 0.00 N ATOM 57 CA ILE A 5 -7.642 4.537 5.240 1.00 0.00 C ATOM 58 C ILE A 5 -7.882 3.179 4.554 1.00 0.00 C ATOM 59 O ILE A 5 -6.944 2.507 4.160 1.00 0.00 O ATOM 60 CB ILE A 5 -8.203 4.524 6.684 1.00 0.00 C ATOM 61 CG1 ILE A 5 -7.886 5.859 7.391 1.00 0.00 C ATOM 62 CG2 ILE A 5 -7.581 3.371 7.487 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.186 6.519 7.863 1.00 0.00 C ATOM 0 H ILE A 5 -9.164 6.038 5.074 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.568 4.723 5.230 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.283 4.387 6.630 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.227 5.683 8.241 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.356 6.525 6.710 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.984 3.374 8.500 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.818 2.423 7.005 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.499 3.498 7.527 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.956 7.461 8.361 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.829 6.711 7.004 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.699 5.856 8.560 1.00 0.00 H new ATOM 75 N GLN A 6 -9.143 2.798 4.403 1.00 0.00 N ATOM 76 CA GLN A 6 -9.508 1.502 3.737 1.00 0.00 C ATOM 77 C GLN A 6 -9.000 1.477 2.273 1.00 0.00 C ATOM 78 O GLN A 6 -8.575 0.444 1.793 1.00 0.00 O ATOM 79 CB GLN A 6 -11.048 1.469 3.833 1.00 0.00 C ATOM 80 CG GLN A 6 -11.646 0.380 2.947 1.00 0.00 C ATOM 81 CD GLN A 6 -11.316 -1.011 3.511 1.00 0.00 C ATOM 82 OE1 GLN A 6 -10.284 -1.576 3.200 1.00 0.00 O ATOM 83 NE2 GLN A 6 -12.152 -1.593 4.332 1.00 0.00 N ATOM 0 H GLN A 6 -9.943 3.345 4.721 1.00 0.00 H new ATOM 0 HA GLN A 6 -9.055 0.627 4.203 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -11.344 1.299 4.868 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.452 2.438 3.541 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -12.727 0.507 2.884 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -11.254 0.471 1.934 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -13.018 -1.123 4.596 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.938 -2.516 4.709 1.00 0.00 H new ATOM 92 N LEU A 7 -9.018 2.612 1.583 1.00 0.00 N ATOM 93 CA LEU A 7 -8.511 2.682 0.163 1.00 0.00 C ATOM 94 C LEU A 7 -7.006 2.341 0.122 1.00 0.00 C ATOM 95 O LEU A 7 -6.564 1.617 -0.755 1.00 0.00 O ATOM 96 CB LEU A 7 -8.752 4.131 -0.294 1.00 0.00 C ATOM 97 CG LEU A 7 -8.670 4.223 -1.825 1.00 0.00 C ATOM 98 CD1 LEU A 7 -10.067 4.484 -2.403 1.00 0.00 C ATOM 99 CD2 LEU A 7 -7.729 5.368 -2.220 1.00 0.00 C ATOM 0 H LEU A 7 -9.366 3.497 1.951 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.020 1.971 -0.488 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.731 4.470 0.046 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.011 4.791 0.158 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.286 3.284 -2.222 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.005 4.549 -3.489 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.734 3.668 -2.126 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.456 5.421 -2.005 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.671 5.433 -3.307 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.111 6.307 -1.820 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.735 5.179 -1.814 1.00 0.00 H new ATOM 111 N MET A 8 -6.233 2.829 1.091 1.00 0.00 N ATOM 112 CA MET A 8 -4.755 2.504 1.147 1.00 0.00 C ATOM 113 C MET A 8 -4.588 1.002 1.420 1.00 0.00 C ATOM 114 O MET A 8 -3.761 0.349 0.810 1.00 0.00 O ATOM 115 CB MET A 8 -4.161 3.320 2.311 1.00 0.00 C ATOM 116 CG MET A 8 -4.332 4.818 2.053 1.00 0.00 C ATOM 117 SD MET A 8 -3.011 5.415 0.966 1.00 0.00 S ATOM 118 CE MET A 8 -3.970 5.455 -0.571 1.00 0.00 C ATOM 0 H MET A 8 -6.565 3.436 1.841 1.00 0.00 H new ATOM 0 HA MET A 8 -4.252 2.748 0.211 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.654 3.047 3.244 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.104 3.083 2.428 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.303 5.008 1.597 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.311 5.363 2.997 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.376 5.033 -1.382 1.00 0.00 H new ATOM 0 HE2 MET A 8 -4.882 4.870 -0.446 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.230 6.486 -0.811 1.00 0.00 H new ATOM 128 N HIS A 9 -5.404 0.461 2.319 1.00 0.00 N ATOM 129 CA HIS A 9 -5.353 -1.017 2.640 1.00 0.00 C ATOM 130 C HIS A 9 -5.711 -1.836 1.382 1.00 0.00 C ATOM 131 O HIS A 9 -5.050 -2.814 1.076 1.00 0.00 O ATOM 132 CB HIS A 9 -6.400 -1.267 3.747 1.00 0.00 C ATOM 133 CG HIS A 9 -6.006 -0.579 5.036 1.00 0.00 C ATOM 134 ND1 HIS A 9 -4.695 -0.532 5.496 1.00 0.00 N ATOM 135 CD2 HIS A 9 -6.751 0.094 5.971 1.00 0.00 C ATOM 136 CE1 HIS A 9 -4.697 0.148 6.655 1.00 0.00 C ATOM 137 NE2 HIS A 9 -5.924 0.552 6.991 1.00 0.00 N ATOM 0 H HIS A 9 -6.104 0.985 2.844 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.357 -1.317 2.967 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.374 -0.903 3.420 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.502 -2.338 3.920 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -7.819 0.245 5.922 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.813 0.344 7.243 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -6.197 1.083 7.818 1.00 0.00 H new ATOM 145 N ASN A 10 -6.741 -1.417 0.645 1.00 0.00 N ATOM 146 CA ASN A 10 -7.152 -2.135 -0.620 1.00 0.00 C ATOM 147 C ASN A 10 -6.015 -2.095 -1.659 1.00 0.00 C ATOM 148 O ASN A 10 -5.783 -3.067 -2.357 1.00 0.00 O ATOM 149 CB ASN A 10 -8.382 -1.384 -1.159 1.00 0.00 C ATOM 150 CG ASN A 10 -9.663 -1.961 -0.541 1.00 0.00 C ATOM 151 OD1 ASN A 10 -9.958 -3.130 -0.700 1.00 0.00 O ATOM 152 ND2 ASN A 10 -10.445 -1.184 0.158 1.00 0.00 N ATOM 0 H ASN A 10 -7.312 -0.604 0.874 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.375 -3.183 -0.421 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.302 -0.323 -0.924 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.423 -1.468 -2.245 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -11.300 -1.558 0.569 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -10.201 -0.203 0.293 1.00 0.00 H new ATOM 159 N LEU A 11 -5.298 -0.982 -1.749 1.00 0.00 N ATOM 160 CA LEU A 11 -4.158 -0.873 -2.723 1.00 0.00 C ATOM 161 C LEU A 11 -2.797 -1.147 -2.027 1.00 0.00 C ATOM 162 O LEU A 11 -1.758 -0.749 -2.530 1.00 0.00 O ATOM 163 CB LEU A 11 -4.223 0.575 -3.249 1.00 0.00 C ATOM 164 CG LEU A 11 -4.065 0.587 -4.778 1.00 0.00 C ATOM 165 CD1 LEU A 11 -4.851 1.764 -5.364 1.00 0.00 C ATOM 166 CD2 LEU A 11 -2.582 0.730 -5.147 1.00 0.00 C ATOM 0 H LEU A 11 -5.459 -0.147 -1.186 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.239 -1.606 -3.525 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.174 1.030 -2.970 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.436 1.173 -2.789 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.449 -0.348 -5.185 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.739 1.773 -6.448 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.906 1.660 -5.109 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.468 2.698 -4.952 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.476 0.738 -6.232 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.193 1.663 -4.738 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.022 -0.109 -4.734 1.00 0.00 H new ATOM 178 N GLY A 12 -2.791 -1.825 -0.882 1.00 0.00 N ATOM 179 CA GLY A 12 -1.506 -2.113 -0.168 1.00 0.00 C ATOM 180 C GLY A 12 -1.362 -3.617 0.127 1.00 0.00 C ATOM 181 O GLY A 12 -0.883 -3.984 1.186 1.00 0.00 O ATOM 0 H GLY A 12 -3.627 -2.186 -0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.666 -1.776 -0.775 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.471 -1.551 0.765 1.00 0.00 H new ATOM 185 N LYS A 13 -1.759 -4.486 -0.798 1.00 0.00 N ATOM 186 CA LYS A 13 -1.626 -5.977 -0.568 1.00 0.00 C ATOM 187 C LYS A 13 -1.607 -6.794 -1.894 1.00 0.00 C ATOM 188 O LYS A 13 -0.919 -7.794 -1.982 1.00 0.00 O ATOM 189 CB LYS A 13 -2.807 -6.363 0.368 1.00 0.00 C ATOM 190 CG LYS A 13 -4.028 -6.915 -0.396 1.00 0.00 C ATOM 191 CD LYS A 13 -4.819 -5.767 -1.036 1.00 0.00 C ATOM 192 CE LYS A 13 -6.172 -5.618 -0.334 1.00 0.00 C ATOM 193 NZ LYS A 13 -7.199 -5.536 -1.420 1.00 0.00 N ATOM 0 H LYS A 13 -2.167 -4.226 -1.696 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.668 -6.220 -0.107 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.466 -7.110 1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.110 -5.487 0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.699 -7.612 -1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.670 -7.473 0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.255 -4.837 -0.960 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.969 -5.963 -2.098 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.366 -6.467 0.322 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.191 -4.723 0.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.144 -5.433 -0.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.999 -4.714 -2.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.169 -6.403 -1.993 1.00 0.00 H new ATOM 207 N HIS A 14 -2.371 -6.385 -2.898 1.00 0.00 N ATOM 208 CA HIS A 14 -2.438 -7.130 -4.223 1.00 0.00 C ATOM 209 C HIS A 14 -1.042 -7.430 -4.819 1.00 0.00 C ATOM 210 O HIS A 14 -0.802 -8.516 -5.311 1.00 0.00 O ATOM 211 CB HIS A 14 -3.283 -6.251 -5.198 1.00 0.00 C ATOM 212 CG HIS A 14 -2.799 -4.808 -5.214 1.00 0.00 C ATOM 213 ND1 HIS A 14 -1.813 -4.358 -6.080 1.00 0.00 N ATOM 214 CD2 HIS A 14 -3.119 -3.730 -4.427 1.00 0.00 C ATOM 215 CE1 HIS A 14 -1.574 -3.067 -5.783 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.347 -2.638 -4.789 1.00 0.00 N ATOM 0 H HIS A 14 -2.961 -5.554 -2.857 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.898 -8.105 -4.065 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.226 -6.666 -6.204 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.331 -6.281 -4.900 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.354 -4.905 -6.808 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.862 -3.733 -3.643 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.844 -2.454 -6.290 1.00 0.00 H new ATOM 224 N LEU A 15 -0.175 -6.446 -4.771 1.00 0.00 N ATOM 225 CA LEU A 15 1.252 -6.495 -5.305 1.00 0.00 C ATOM 226 C LEU A 15 1.833 -7.929 -5.420 1.00 0.00 C ATOM 227 O LEU A 15 1.974 -8.436 -6.521 1.00 0.00 O ATOM 228 CB LEU A 15 2.123 -5.659 -4.320 1.00 0.00 C ATOM 229 CG LEU A 15 1.433 -4.352 -3.879 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.631 -4.599 -2.599 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.484 -3.277 -3.605 1.00 0.00 C ATOM 0 H LEU A 15 -0.406 -5.543 -4.356 1.00 0.00 H new ATOM 0 HA LEU A 15 1.255 -6.098 -6.320 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.348 -6.261 -3.440 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.074 -5.420 -4.795 1.00 0.00 H new ATOM 0 HG LEU A 15 0.767 -4.019 -4.675 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.145 -3.674 -2.290 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.125 -5.362 -2.785 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.301 -4.938 -1.809 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.990 -2.356 -3.294 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.153 -3.615 -2.814 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.060 -3.091 -4.512 1.00 0.00 H new ATOM 243 N ASN A 16 2.178 -8.574 -4.303 1.00 0.00 N ATOM 244 CA ASN A 16 2.766 -9.964 -4.351 1.00 0.00 C ATOM 245 C ASN A 16 2.829 -10.588 -2.935 1.00 0.00 C ATOM 246 O ASN A 16 2.079 -11.497 -2.625 1.00 0.00 O ATOM 247 CB ASN A 16 4.174 -9.778 -4.964 1.00 0.00 C ATOM 248 CG ASN A 16 4.960 -11.091 -4.915 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.726 -11.986 -5.703 1.00 0.00 O ATOM 250 ND2 ASN A 16 5.888 -11.240 -4.014 1.00 0.00 N ATOM 0 H ASN A 16 2.074 -8.189 -3.364 1.00 0.00 H new ATOM 0 HA ASN A 16 2.161 -10.651 -4.943 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.085 -9.439 -5.996 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.714 -9.004 -4.419 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.420 -12.109 -3.969 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.083 -10.488 -3.353 1.00 0.00 H new ATOM 257 N SER A 17 3.728 -10.103 -2.097 1.00 0.00 N ATOM 258 CA SER A 17 3.903 -10.628 -0.692 1.00 0.00 C ATOM 259 C SER A 17 4.852 -9.674 0.054 1.00 0.00 C ATOM 260 O SER A 17 4.491 -9.091 1.062 1.00 0.00 O ATOM 261 CB SER A 17 4.525 -12.030 -0.834 1.00 0.00 C ATOM 262 OG SER A 17 4.577 -12.655 0.443 1.00 0.00 O ATOM 0 H SER A 17 4.365 -9.343 -2.336 1.00 0.00 H new ATOM 0 HA SER A 17 2.967 -10.687 -0.136 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.934 -12.634 -1.523 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.527 -11.954 -1.255 1.00 0.00 H new ATOM 0 HG SER A 17 4.971 -13.548 0.354 1.00 0.00 H new ATOM 268 N MET A 18 6.043 -9.481 -0.490 1.00 0.00 N ATOM 269 CA MET A 18 7.033 -8.523 0.102 1.00 0.00 C ATOM 270 C MET A 18 6.838 -7.111 -0.515 1.00 0.00 C ATOM 271 O MET A 18 7.278 -6.126 0.055 1.00 0.00 O ATOM 272 CB MET A 18 8.426 -9.109 -0.236 1.00 0.00 C ATOM 273 CG MET A 18 8.796 -8.873 -1.714 1.00 0.00 C ATOM 274 SD MET A 18 10.077 -10.053 -2.211 1.00 0.00 S ATOM 275 CE MET A 18 8.974 -11.399 -2.712 1.00 0.00 C ATOM 0 H MET A 18 6.369 -9.957 -1.331 1.00 0.00 H new ATOM 0 HA MET A 18 6.912 -8.408 1.179 1.00 0.00 H new ATOM 0 HB2 MET A 18 9.179 -8.652 0.406 1.00 0.00 H new ATOM 0 HB3 MET A 18 8.433 -10.178 -0.025 1.00 0.00 H new ATOM 0 HG2 MET A 18 7.914 -8.990 -2.344 1.00 0.00 H new ATOM 0 HG3 MET A 18 9.153 -7.852 -1.852 1.00 0.00 H new ATOM 0 HE1 MET A 18 9.522 -12.341 -2.701 1.00 0.00 H new ATOM 0 HE2 MET A 18 8.135 -11.459 -2.019 1.00 0.00 H new ATOM 0 HE3 MET A 18 8.601 -11.208 -3.718 1.00 0.00 H new ATOM 285 N GLU A 19 6.174 -7.014 -1.676 1.00 0.00 N ATOM 286 CA GLU A 19 5.940 -5.680 -2.336 1.00 0.00 C ATOM 287 C GLU A 19 5.059 -4.788 -1.449 1.00 0.00 C ATOM 288 O GLU A 19 5.365 -3.632 -1.267 1.00 0.00 O ATOM 289 CB GLU A 19 5.232 -5.984 -3.661 1.00 0.00 C ATOM 290 CG GLU A 19 6.197 -6.666 -4.642 1.00 0.00 C ATOM 291 CD GLU A 19 5.735 -6.403 -6.081 1.00 0.00 C ATOM 292 OE1 GLU A 19 4.803 -7.062 -6.518 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.319 -5.545 -6.722 1.00 0.00 O ATOM 0 H GLU A 19 5.790 -7.811 -2.183 1.00 0.00 H new ATOM 0 HA GLU A 19 6.876 -5.145 -2.497 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.372 -6.628 -3.481 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.853 -5.060 -4.098 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.208 -6.285 -4.498 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.230 -7.738 -4.450 1.00 0.00 H new ATOM 300 N ARG A 20 3.987 -5.321 -0.879 1.00 0.00 N ATOM 301 CA ARG A 20 3.106 -4.486 0.035 1.00 0.00 C ATOM 302 C ARG A 20 3.889 -4.046 1.289 1.00 0.00 C ATOM 303 O ARG A 20 3.671 -2.956 1.786 1.00 0.00 O ATOM 304 CB ARG A 20 1.872 -5.329 0.445 1.00 0.00 C ATOM 305 CG ARG A 20 2.249 -6.758 0.874 1.00 0.00 C ATOM 306 CD ARG A 20 1.818 -7.740 -0.223 1.00 0.00 C ATOM 307 NE ARG A 20 0.649 -8.479 0.344 1.00 0.00 N ATOM 308 CZ ARG A 20 0.603 -9.787 0.285 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.090 -10.376 -0.772 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.067 -10.503 1.286 1.00 0.00 N ATOM 0 H ARG A 20 3.685 -6.287 -1.004 1.00 0.00 H new ATOM 0 HA ARG A 20 2.783 -3.589 -0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.353 -4.832 1.265 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.175 -5.377 -0.391 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.324 -6.829 1.042 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.762 -7.009 1.816 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.544 -7.213 -1.137 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.628 -8.423 -0.480 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.116 -7.963 0.779 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.271 -9.815 -1.544 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.053 -11.394 -0.821 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.461 -10.040 2.105 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.033 -11.522 1.243 1.00 0.00 H new ATOM 324 N VAL A 21 4.807 -4.880 1.785 1.00 0.00 N ATOM 325 CA VAL A 21 5.625 -4.507 3.002 1.00 0.00 C ATOM 326 C VAL A 21 6.433 -3.228 2.711 1.00 0.00 C ATOM 327 O VAL A 21 6.401 -2.297 3.490 1.00 0.00 O ATOM 328 CB VAL A 21 6.571 -5.700 3.288 1.00 0.00 C ATOM 329 CG1 VAL A 21 7.526 -5.352 4.443 1.00 0.00 C ATOM 330 CG2 VAL A 21 5.751 -6.940 3.677 1.00 0.00 C ATOM 0 H VAL A 21 5.018 -5.798 1.395 1.00 0.00 H new ATOM 0 HA VAL A 21 4.990 -4.308 3.865 1.00 0.00 H new ATOM 0 HB VAL A 21 7.147 -5.908 2.386 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.187 -6.197 4.636 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.122 -4.480 4.172 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.947 -5.132 5.340 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.424 -7.774 3.876 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.167 -6.724 4.571 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.080 -7.203 2.860 1.00 0.00 H new ATOM 340 N GLU A 22 7.136 -3.179 1.588 1.00 0.00 N ATOM 341 CA GLU A 22 7.931 -1.947 1.236 1.00 0.00 C ATOM 342 C GLU A 22 7.010 -0.829 0.700 1.00 0.00 C ATOM 343 O GLU A 22 7.292 0.333 0.899 1.00 0.00 O ATOM 344 CB GLU A 22 8.989 -2.378 0.188 1.00 0.00 C ATOM 345 CG GLU A 22 8.333 -2.843 -1.126 1.00 0.00 C ATOM 346 CD GLU A 22 9.322 -3.678 -1.944 1.00 0.00 C ATOM 347 OE1 GLU A 22 10.080 -3.092 -2.701 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.300 -4.892 -1.805 1.00 0.00 O ATOM 0 H GLU A 22 7.191 -3.936 0.907 1.00 0.00 H new ATOM 0 HA GLU A 22 8.423 -1.533 2.116 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.660 -1.544 -0.016 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.598 -3.185 0.596 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.442 -3.432 -0.908 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.010 -1.978 -1.705 1.00 0.00 H new ATOM 355 N TRP A 23 5.917 -1.173 0.031 1.00 0.00 N ATOM 356 CA TRP A 23 4.975 -0.160 -0.520 1.00 0.00 C ATOM 357 C TRP A 23 4.267 0.641 0.590 1.00 0.00 C ATOM 358 O TRP A 23 4.043 1.821 0.419 1.00 0.00 O ATOM 359 CB TRP A 23 4.003 -1.013 -1.339 1.00 0.00 C ATOM 360 CG TRP A 23 3.109 -0.161 -2.136 1.00 0.00 C ATOM 361 CD1 TRP A 23 3.302 0.176 -3.411 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.887 0.444 -1.715 1.00 0.00 C ATOM 363 NE1 TRP A 23 2.240 0.974 -3.820 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.333 1.164 -2.787 1.00 0.00 C ATOM 365 CE3 TRP A 23 1.230 0.420 -0.498 1.00 0.00 C ATOM 366 CZ2 TRP A 23 0.127 1.853 -2.645 1.00 0.00 C ATOM 367 CZ3 TRP A 23 0.020 1.104 -0.334 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.536 1.822 -1.409 1.00 0.00 C ATOM 0 H TRP A 23 5.646 -2.139 -0.152 1.00 0.00 H new ATOM 0 HA TRP A 23 5.469 0.608 -1.114 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.561 -1.679 -1.997 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.414 -1.643 -0.673 1.00 0.00 H new ATOM 0 HD1 TRP A 23 4.141 -0.121 -4.023 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.140 1.368 -4.756 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.653 -0.129 0.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.290 2.403 -3.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.488 1.081 0.619 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.471 2.348 -1.283 1.00 0.00 H new ATOM 379 N LEU A 24 3.929 0.034 1.717 1.00 0.00 N ATOM 380 CA LEU A 24 3.248 0.817 2.819 1.00 0.00 C ATOM 381 C LEU A 24 4.229 1.792 3.536 1.00 0.00 C ATOM 382 O LEU A 24 3.793 2.622 4.317 1.00 0.00 O ATOM 383 CB LEU A 24 2.656 -0.231 3.798 1.00 0.00 C ATOM 384 CG LEU A 24 3.750 -0.896 4.663 1.00 0.00 C ATOM 385 CD1 LEU A 24 3.841 -0.195 6.026 1.00 0.00 C ATOM 386 CD2 LEU A 24 3.403 -2.374 4.886 1.00 0.00 C ATOM 0 H LEU A 24 4.091 -0.952 1.920 1.00 0.00 H new ATOM 0 HA LEU A 24 2.463 1.454 2.411 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.924 0.251 4.446 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.125 -0.997 3.232 1.00 0.00 H new ATOM 0 HG LEU A 24 4.706 -0.813 4.146 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.615 -0.671 6.629 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.090 0.856 5.879 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.883 -0.272 6.539 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.176 -2.841 5.496 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.443 -2.449 5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.343 -2.883 3.924 1.00 0.00 H new ATOM 398 N ARG A 25 5.536 1.701 3.280 1.00 0.00 N ATOM 399 CA ARG A 25 6.530 2.623 3.955 1.00 0.00 C ATOM 400 C ARG A 25 7.301 3.471 2.922 1.00 0.00 C ATOM 401 O ARG A 25 7.492 4.658 3.134 1.00 0.00 O ATOM 402 CB ARG A 25 7.547 1.761 4.777 1.00 0.00 C ATOM 403 CG ARG A 25 7.228 0.252 4.756 1.00 0.00 C ATOM 404 CD ARG A 25 8.291 -0.525 5.549 1.00 0.00 C ATOM 405 NE ARG A 25 9.232 -1.093 4.525 1.00 0.00 N ATOM 406 CZ ARG A 25 9.939 -2.174 4.785 1.00 0.00 C ATOM 407 NH1 ARG A 25 10.611 -2.279 5.915 1.00 0.00 N ATOM 408 NH2 ARG A 25 9.989 -3.143 3.897 1.00 0.00 N ATOM 0 H ARG A 25 5.949 1.028 2.634 1.00 0.00 H new ATOM 0 HA ARG A 25 5.983 3.300 4.611 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.550 1.918 4.380 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.555 2.109 5.810 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.242 0.075 5.185 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.197 -0.107 3.727 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.818 0.130 6.243 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.835 -1.317 6.143 1.00 0.00 H new ATOM 0 HE ARG A 25 9.325 -0.636 3.618 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.586 -1.520 6.596 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.156 -3.119 6.108 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.483 -3.054 3.016 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.534 -3.984 4.090 1.00 0.00 H new ATOM 422 N LYS A 26 7.763 2.879 1.823 1.00 0.00 N ATOM 423 CA LYS A 26 8.548 3.666 0.800 1.00 0.00 C ATOM 424 C LYS A 26 7.643 4.537 -0.115 1.00 0.00 C ATOM 425 O LYS A 26 8.148 5.428 -0.770 1.00 0.00 O ATOM 426 CB LYS A 26 9.444 2.623 0.051 1.00 0.00 C ATOM 427 CG LYS A 26 9.224 2.614 -1.470 1.00 0.00 C ATOM 428 CD LYS A 26 7.812 2.123 -1.751 1.00 0.00 C ATOM 429 CE LYS A 26 7.847 0.697 -2.331 1.00 0.00 C ATOM 430 NZ LYS A 26 6.761 0.641 -3.361 1.00 0.00 N ATOM 0 H LYS A 26 7.629 1.893 1.597 1.00 0.00 H new ATOM 0 HA LYS A 26 9.184 4.418 1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 26 10.492 2.839 0.258 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.240 1.628 0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.365 3.614 -1.879 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.954 1.965 -1.954 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.226 2.135 -0.832 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.319 2.796 -2.452 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.818 0.481 -2.776 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.682 -0.046 -1.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.389 -0.328 -3.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.994 1.290 -3.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.145 0.922 -4.286 1.00 0.00 H new ATOM 444 N LYS A 27 6.331 4.299 -0.163 1.00 0.00 N ATOM 445 CA LYS A 27 5.421 5.133 -1.033 1.00 0.00 C ATOM 446 C LYS A 27 5.522 6.620 -0.684 1.00 0.00 C ATOM 447 O LYS A 27 5.832 7.435 -1.535 1.00 0.00 O ATOM 448 CB LYS A 27 3.999 4.641 -0.741 1.00 0.00 C ATOM 449 CG LYS A 27 3.479 3.897 -1.959 1.00 0.00 C ATOM 450 CD LYS A 27 2.166 4.530 -2.447 1.00 0.00 C ATOM 451 CE LYS A 27 2.405 5.992 -2.880 1.00 0.00 C ATOM 452 NZ LYS A 27 2.892 5.930 -4.294 1.00 0.00 N ATOM 0 H LYS A 27 5.861 3.563 0.364 1.00 0.00 H new ATOM 0 HA LYS A 27 5.695 5.029 -2.083 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.998 3.986 0.130 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.348 5.484 -0.507 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.222 3.924 -2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.316 2.848 -1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.767 3.956 -3.283 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.421 4.496 -1.652 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.487 6.575 -2.809 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.140 6.475 -2.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.071 6.894 -4.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.773 5.378 -4.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.171 5.475 -4.890 1.00 0.00 H new ATOM 466 N LEU A 28 5.247 6.965 0.562 1.00 0.00 N ATOM 467 CA LEU A 28 5.308 8.404 1.001 1.00 0.00 C ATOM 468 C LEU A 28 6.711 9.018 0.758 1.00 0.00 C ATOM 469 O LEU A 28 6.818 10.193 0.448 1.00 0.00 O ATOM 470 CB LEU A 28 4.932 8.427 2.505 1.00 0.00 C ATOM 471 CG LEU A 28 5.903 7.567 3.349 1.00 0.00 C ATOM 472 CD1 LEU A 28 6.798 8.474 4.200 1.00 0.00 C ATOM 473 CD2 LEU A 28 5.101 6.637 4.268 1.00 0.00 C ATOM 0 H LEU A 28 4.982 6.307 1.295 1.00 0.00 H new ATOM 0 HA LEU A 28 4.615 9.012 0.419 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.946 9.455 2.868 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.914 8.058 2.632 1.00 0.00 H new ATOM 0 HG LEU A 28 6.525 6.972 2.680 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.479 7.862 4.791 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.374 9.131 3.549 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.179 9.075 4.866 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.787 6.032 4.862 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.475 7.233 4.932 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.471 5.984 3.664 1.00 0.00 H new ATOM 485 N GLN A 29 7.774 8.226 0.866 1.00 0.00 N ATOM 486 CA GLN A 29 9.165 8.751 0.610 1.00 0.00 C ATOM 487 C GLN A 29 9.387 8.900 -0.907 1.00 0.00 C ATOM 488 O GLN A 29 9.884 9.914 -1.367 1.00 0.00 O ATOM 489 CB GLN A 29 10.130 7.699 1.186 1.00 0.00 C ATOM 490 CG GLN A 29 10.134 7.767 2.717 1.00 0.00 C ATOM 491 CD GLN A 29 10.928 6.581 3.280 1.00 0.00 C ATOM 492 OE1 GLN A 29 12.115 6.688 3.512 1.00 0.00 O ATOM 493 NE2 GLN A 29 10.320 5.446 3.512 1.00 0.00 N ATOM 0 H GLN A 29 7.731 7.239 1.121 1.00 0.00 H new ATOM 0 HA GLN A 29 9.323 9.726 1.070 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.831 6.703 0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 29 11.137 7.870 0.804 1.00 0.00 H new ATOM 0 HG2 GLN A 29 10.578 8.706 3.049 1.00 0.00 H new ATOM 0 HG3 GLN A 29 9.112 7.746 3.095 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.323 5.353 3.318 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.843 4.655 3.887 1.00 0.00 H new ATOM 502 N ASP A 30 9.007 7.889 -1.674 1.00 0.00 N ATOM 503 CA ASP A 30 9.163 7.923 -3.164 1.00 0.00 C ATOM 504 C ASP A 30 7.881 7.373 -3.809 1.00 0.00 C ATOM 505 O ASP A 30 7.646 6.171 -3.823 1.00 0.00 O ATOM 506 CB ASP A 30 10.372 7.021 -3.478 1.00 0.00 C ATOM 507 CG ASP A 30 11.660 7.639 -2.911 1.00 0.00 C ATOM 508 OD1 ASP A 30 12.207 8.520 -3.554 1.00 0.00 O ATOM 509 OD2 ASP A 30 12.071 7.222 -1.839 1.00 0.00 O ATOM 0 H ASP A 30 8.589 7.030 -1.315 1.00 0.00 H new ATOM 0 HA ASP A 30 9.323 8.930 -3.550 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.217 6.031 -3.050 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.467 6.891 -4.556 1.00 0.00 H new ATOM 514 N VAL A 31 7.040 8.252 -4.318 1.00 0.00 N ATOM 515 CA VAL A 31 5.739 7.802 -4.955 1.00 0.00 C ATOM 516 C VAL A 31 5.969 7.204 -6.363 1.00 0.00 C ATOM 517 O VAL A 31 5.222 6.310 -6.723 1.00 0.00 O ATOM 518 CB VAL A 31 4.792 9.035 -5.018 1.00 0.00 C ATOM 519 CG1 VAL A 31 4.426 9.486 -3.598 1.00 0.00 C ATOM 520 CG2 VAL A 31 5.436 10.214 -5.776 1.00 0.00 C ATOM 521 OXT VAL A 31 6.884 7.639 -7.053 1.00 0.00 O ATOM 0 H VAL A 31 7.193 9.260 -4.323 1.00 0.00 H new ATOM 0 HA VAL A 31 5.290 7.009 -4.356 1.00 0.00 H new ATOM 0 HB VAL A 31 3.895 8.732 -5.559 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.763 10.350 -3.650 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.922 8.672 -3.076 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.333 9.757 -3.057 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.743 11.055 -5.798 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.354 10.514 -5.271 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.667 9.908 -6.796 1.00 0.00 H new TER 531 VAL A 31