USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=11 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 6 GLN : amide:sc= -0.0744 X(o=0.064,f=-0.34) USER MOD Set 1.2: A 10 ASN : amide:sc= 0.139 X(o=0.064,f=-0.074) USER MOD Single : A 1 SER N :NH3+ -169:sc= -0.344 (180deg=-0.451) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.101 USER MOD Single : A 8 MET CE :methyl -143:sc= -0.732 (180deg=-1.63!) USER MOD Single : A 9 HIS : no HE2:sc= -0.746 X(o=-0.75,f=-0.98) USER MOD Single : A 13 LYS NZ :NH3+ -171:sc= 0.241 (180deg=0.215) USER MOD Single : A 14 HIS : no HE2:sc= -1.68 K(o=-1.7,f=-5.8!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -171:sc= -0.702 (180deg=-0.892) USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= -0.192 (180deg=-0.714) USER MOD Single : A 27 LYS NZ :NH3+ -107:sc= 0.0294 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0.0611 X(o=0.061,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -9.557 -0.345 -2.960 1.00 0.00 N ATOM 2 CA SER A 1 -10.404 0.693 -3.644 1.00 0.00 C ATOM 3 C SER A 1 -11.561 1.129 -2.717 1.00 0.00 C ATOM 4 O SER A 1 -12.710 0.756 -2.920 1.00 0.00 O ATOM 5 CB SER A 1 -10.926 0.021 -4.928 1.00 0.00 C ATOM 6 OG SER A 1 -9.879 -0.032 -5.891 1.00 0.00 O ATOM 0 H1 SER A 1 -8.684 -0.496 -3.506 1.00 0.00 H new ATOM 0 H2 SER A 1 -9.315 -0.019 -2.002 1.00 0.00 H new ATOM 0 H3 SER A 1 -10.085 -1.239 -2.898 1.00 0.00 H new ATOM 0 HA SER A 1 -9.842 1.597 -3.881 1.00 0.00 H new ATOM 0 HB2 SER A 1 -11.283 -0.985 -4.706 1.00 0.00 H new ATOM 0 HB3 SER A 1 -11.773 0.579 -5.326 1.00 0.00 H new ATOM 0 HG SER A 1 -10.208 -0.461 -6.709 1.00 0.00 H new ATOM 14 N VAL A 2 -11.254 1.904 -1.682 1.00 0.00 N ATOM 15 CA VAL A 2 -12.314 2.356 -0.715 1.00 0.00 C ATOM 16 C VAL A 2 -12.188 3.875 -0.419 1.00 0.00 C ATOM 17 O VAL A 2 -12.795 4.669 -1.119 1.00 0.00 O ATOM 18 CB VAL A 2 -12.121 1.501 0.557 1.00 0.00 C ATOM 19 CG1 VAL A 2 -13.285 1.764 1.521 1.00 0.00 C ATOM 20 CG2 VAL A 2 -12.074 0.005 0.203 1.00 0.00 C ATOM 0 H VAL A 2 -10.313 2.238 -1.472 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.315 2.219 -1.123 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.177 1.775 1.028 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.155 1.163 2.421 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.304 2.820 1.789 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.225 1.495 1.038 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.938 -0.580 1.113 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.008 -0.285 -0.278 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.243 -0.182 -0.477 1.00 0.00 H new ATOM 30 N SER A 3 -11.429 4.293 0.605 1.00 0.00 N ATOM 31 CA SER A 3 -11.309 5.755 0.920 1.00 0.00 C ATOM 32 C SER A 3 -9.837 6.219 0.863 1.00 0.00 C ATOM 33 O SER A 3 -8.951 5.440 0.582 1.00 0.00 O ATOM 34 CB SER A 3 -11.894 5.910 2.338 1.00 0.00 C ATOM 35 OG SER A 3 -10.975 5.419 3.310 1.00 0.00 O ATOM 0 H SER A 3 -10.899 3.676 1.220 1.00 0.00 H new ATOM 0 HA SER A 3 -11.840 6.372 0.196 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.115 6.959 2.534 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.836 5.366 2.411 1.00 0.00 H new ATOM 0 HG SER A 3 -11.358 5.525 4.206 1.00 0.00 H new ATOM 41 N GLU A 4 -9.575 7.484 1.156 1.00 0.00 N ATOM 42 CA GLU A 4 -8.151 8.010 1.146 1.00 0.00 C ATOM 43 C GLU A 4 -7.230 7.176 2.081 1.00 0.00 C ATOM 44 O GLU A 4 -6.031 7.115 1.870 1.00 0.00 O ATOM 45 CB GLU A 4 -8.246 9.464 1.653 1.00 0.00 C ATOM 46 CG GLU A 4 -7.245 10.360 0.902 1.00 0.00 C ATOM 47 CD GLU A 4 -5.807 10.083 1.376 1.00 0.00 C ATOM 48 OE1 GLU A 4 -5.512 10.357 2.531 1.00 0.00 O ATOM 49 OE2 GLU A 4 -5.025 9.598 0.573 1.00 0.00 O ATOM 0 H GLU A 4 -10.283 8.176 1.402 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.717 7.946 0.148 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.259 9.840 1.510 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.042 9.497 2.723 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.321 10.180 -0.170 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.492 11.409 1.067 1.00 0.00 H new ATOM 56 N ILE A 5 -7.788 6.540 3.103 1.00 0.00 N ATOM 57 CA ILE A 5 -6.968 5.715 4.059 1.00 0.00 C ATOM 58 C ILE A 5 -7.234 4.214 3.842 1.00 0.00 C ATOM 59 O ILE A 5 -6.306 3.431 3.730 1.00 0.00 O ATOM 60 CB ILE A 5 -7.456 6.143 5.462 1.00 0.00 C ATOM 61 CG1 ILE A 5 -7.260 7.666 5.687 1.00 0.00 C ATOM 62 CG2 ILE A 5 -6.699 5.362 6.550 1.00 0.00 C ATOM 63 CD1 ILE A 5 -5.808 8.092 5.409 1.00 0.00 C ATOM 0 H ILE A 5 -8.786 6.561 3.312 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.898 5.870 3.923 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.521 5.919 5.525 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.935 8.221 5.036 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.526 7.921 6.713 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.052 5.673 7.533 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.877 4.294 6.422 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.631 5.565 6.467 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.705 9.164 5.576 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.137 7.554 6.079 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.552 7.860 4.375 1.00 0.00 H new ATOM 75 N GLN A 6 -8.499 3.820 3.804 1.00 0.00 N ATOM 76 CA GLN A 6 -8.868 2.381 3.618 1.00 0.00 C ATOM 77 C GLN A 6 -8.366 1.843 2.258 1.00 0.00 C ATOM 78 O GLN A 6 -7.920 0.712 2.187 1.00 0.00 O ATOM 79 CB GLN A 6 -10.399 2.371 3.733 1.00 0.00 C ATOM 80 CG GLN A 6 -10.950 0.974 3.496 1.00 0.00 C ATOM 81 CD GLN A 6 -10.503 0.017 4.613 1.00 0.00 C ATOM 82 OE1 GLN A 6 -9.447 -0.582 4.530 1.00 0.00 O ATOM 83 NE2 GLN A 6 -11.264 -0.154 5.663 1.00 0.00 N ATOM 0 H GLN A 6 -9.295 4.451 3.896 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.406 1.724 4.355 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.696 2.721 4.722 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.827 3.063 3.008 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -12.039 1.009 3.455 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.606 0.601 2.531 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -12.150 0.346 5.737 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.971 -0.787 6.407 1.00 0.00 H new ATOM 92 N LEU A 7 -8.401 2.649 1.199 1.00 0.00 N ATOM 93 CA LEU A 7 -7.877 2.186 -0.144 1.00 0.00 C ATOM 94 C LEU A 7 -6.381 1.829 -0.032 1.00 0.00 C ATOM 95 O LEU A 7 -5.931 0.891 -0.660 1.00 0.00 O ATOM 96 CB LEU A 7 -8.068 3.365 -1.113 1.00 0.00 C ATOM 97 CG LEU A 7 -8.021 2.874 -2.565 1.00 0.00 C ATOM 98 CD1 LEU A 7 -8.850 3.818 -3.443 1.00 0.00 C ATOM 99 CD2 LEU A 7 -6.571 2.848 -3.072 1.00 0.00 C ATOM 0 H LEU A 7 -8.768 3.601 1.211 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.405 1.298 -0.492 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.023 3.854 -0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.289 4.110 -0.948 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.430 1.865 -2.613 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.820 3.474 -4.477 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.882 3.827 -3.093 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.438 4.825 -3.384 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.553 2.497 -4.104 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.150 3.852 -3.022 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.980 2.176 -2.450 1.00 0.00 H new ATOM 111 N MET A 8 -5.622 2.555 0.790 1.00 0.00 N ATOM 112 CA MET A 8 -4.151 2.236 0.978 1.00 0.00 C ATOM 113 C MET A 8 -4.017 0.821 1.570 1.00 0.00 C ATOM 114 O MET A 8 -3.149 0.062 1.180 1.00 0.00 O ATOM 115 CB MET A 8 -3.572 3.267 1.978 1.00 0.00 C ATOM 116 CG MET A 8 -3.885 4.712 1.553 1.00 0.00 C ATOM 117 SD MET A 8 -3.239 5.034 -0.111 1.00 0.00 S ATOM 118 CE MET A 8 -4.777 5.646 -0.845 1.00 0.00 C ATOM 0 H MET A 8 -5.960 3.349 1.334 1.00 0.00 H new ATOM 0 HA MET A 8 -3.618 2.281 0.028 1.00 0.00 H new ATOM 0 HB2 MET A 8 -3.984 3.082 2.970 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.492 3.135 2.052 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.962 4.878 1.571 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.443 5.411 2.263 1.00 0.00 H new ATOM 0 HE1 MET A 8 -4.849 5.304 -1.877 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.627 5.268 -0.277 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.782 6.736 -0.823 1.00 0.00 H new ATOM 128 N HIS A 9 -4.900 0.470 2.498 1.00 0.00 N ATOM 129 CA HIS A 9 -4.878 -0.903 3.129 1.00 0.00 C ATOM 130 C HIS A 9 -5.344 -1.955 2.102 1.00 0.00 C ATOM 131 O HIS A 9 -4.715 -2.988 1.951 1.00 0.00 O ATOM 132 CB HIS A 9 -5.859 -0.865 4.328 1.00 0.00 C ATOM 133 CG HIS A 9 -5.549 0.283 5.269 1.00 0.00 C ATOM 134 ND1 HIS A 9 -4.252 0.682 5.570 1.00 0.00 N ATOM 135 CD2 HIS A 9 -6.370 1.134 5.965 1.00 0.00 C ATOM 136 CE1 HIS A 9 -4.335 1.729 6.410 1.00 0.00 C ATOM 137 NE2 HIS A 9 -5.603 2.045 6.684 1.00 0.00 N ATOM 0 H HIS A 9 -5.638 1.083 2.845 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.873 -1.169 3.457 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.880 -0.768 3.960 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.805 -1.807 4.873 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.394 0.258 5.218 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -7.449 1.101 5.956 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.480 2.251 6.814 1.00 0.00 H new ATOM 145 N ASN A 10 -6.436 -1.683 1.391 1.00 0.00 N ATOM 146 CA ASN A 10 -6.965 -2.647 0.349 1.00 0.00 C ATOM 147 C ASN A 10 -5.929 -2.851 -0.774 1.00 0.00 C ATOM 148 O ASN A 10 -5.660 -3.973 -1.172 1.00 0.00 O ATOM 149 CB ASN A 10 -8.240 -1.995 -0.218 1.00 0.00 C ATOM 150 CG ASN A 10 -9.450 -2.373 0.646 1.00 0.00 C ATOM 151 OD1 ASN A 10 -10.179 -3.287 0.318 1.00 0.00 O ATOM 152 ND2 ASN A 10 -9.700 -1.704 1.741 1.00 0.00 N ATOM 0 H ASN A 10 -6.984 -0.828 1.492 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.169 -3.627 0.781 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.124 -0.911 -0.243 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.400 -2.322 -1.245 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.505 -1.950 2.317 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.090 -0.936 2.020 1.00 0.00 H new ATOM 159 N LEU A 11 -5.334 -1.771 -1.261 1.00 0.00 N ATOM 160 CA LEU A 11 -4.292 -1.871 -2.342 1.00 0.00 C ATOM 161 C LEU A 11 -2.866 -2.059 -1.748 1.00 0.00 C ATOM 162 O LEU A 11 -1.884 -1.978 -2.470 1.00 0.00 O ATOM 163 CB LEU A 11 -4.396 -0.542 -3.114 1.00 0.00 C ATOM 164 CG LEU A 11 -3.983 -0.742 -4.580 1.00 0.00 C ATOM 165 CD1 LEU A 11 -5.098 -1.471 -5.343 1.00 0.00 C ATOM 166 CD2 LEU A 11 -3.733 0.624 -5.227 1.00 0.00 C ATOM 0 H LEU A 11 -5.531 -0.820 -0.949 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.459 -2.736 -2.983 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.417 -0.165 -3.065 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.757 0.208 -2.648 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.073 -1.340 -4.618 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.798 -1.609 -6.382 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.277 -2.444 -4.885 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.012 -0.879 -5.305 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.440 0.485 -6.268 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.645 1.220 -5.183 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.936 1.140 -4.691 1.00 0.00 H new ATOM 178 N GLY A 12 -2.747 -2.330 -0.451 1.00 0.00 N ATOM 179 CA GLY A 12 -1.410 -2.542 0.182 1.00 0.00 C ATOM 180 C GLY A 12 -1.343 -3.968 0.758 1.00 0.00 C ATOM 181 O GLY A 12 -0.886 -4.156 1.872 1.00 0.00 O ATOM 0 H GLY A 12 -3.536 -2.411 0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.619 -2.397 -0.554 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.248 -1.810 0.973 1.00 0.00 H new ATOM 185 N LYS A 13 -1.820 -4.968 0.016 1.00 0.00 N ATOM 186 CA LYS A 13 -1.813 -6.393 0.523 1.00 0.00 C ATOM 187 C LYS A 13 -1.586 -7.416 -0.615 1.00 0.00 C ATOM 188 O LYS A 13 -0.702 -8.245 -0.533 1.00 0.00 O ATOM 189 CB LYS A 13 -3.211 -6.611 1.108 1.00 0.00 C ATOM 190 CG LYS A 13 -3.322 -5.985 2.502 1.00 0.00 C ATOM 191 CD LYS A 13 -4.521 -6.593 3.239 1.00 0.00 C ATOM 192 CE LYS A 13 -5.824 -6.342 2.447 1.00 0.00 C ATOM 193 NZ LYS A 13 -6.509 -5.197 3.126 1.00 0.00 N ATOM 0 H LYS A 13 -2.212 -4.851 -0.918 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.007 -6.538 1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.959 -6.173 0.447 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.423 -7.679 1.166 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.406 -6.162 3.066 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.442 -4.905 2.419 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.369 -7.664 3.372 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.603 -6.157 4.235 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.607 -6.104 1.406 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.457 -7.230 2.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.464 -5.080 2.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.577 -5.389 4.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.962 -4.326 2.973 1.00 0.00 H new ATOM 207 N HIS A 14 -2.431 -7.382 -1.638 1.00 0.00 N ATOM 208 CA HIS A 14 -2.366 -8.369 -2.796 1.00 0.00 C ATOM 209 C HIS A 14 -0.937 -8.674 -3.314 1.00 0.00 C ATOM 210 O HIS A 14 -0.575 -9.828 -3.446 1.00 0.00 O ATOM 211 CB HIS A 14 -3.270 -7.800 -3.936 1.00 0.00 C ATOM 212 CG HIS A 14 -2.983 -6.333 -4.220 1.00 0.00 C ATOM 213 ND1 HIS A 14 -2.084 -5.922 -5.195 1.00 0.00 N ATOM 214 CD2 HIS A 14 -3.445 -5.180 -3.634 1.00 0.00 C ATOM 215 CE1 HIS A 14 -2.033 -4.578 -5.157 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.845 -4.078 -4.229 1.00 0.00 N ATOM 0 H HIS A 14 -3.181 -6.696 -1.723 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.722 -9.335 -2.437 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.114 -8.381 -4.845 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.318 -7.916 -3.659 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.558 -6.528 -5.825 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -4.166 -5.137 -2.831 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.408 -3.978 -5.802 1.00 0.00 H new ATOM 224 N LEU A 15 -0.182 -7.640 -3.612 1.00 0.00 N ATOM 225 CA LEU A 15 1.245 -7.703 -4.157 1.00 0.00 C ATOM 226 C LEU A 15 1.932 -9.084 -4.010 1.00 0.00 C ATOM 227 O LEU A 15 2.094 -9.786 -4.995 1.00 0.00 O ATOM 228 CB LEU A 15 2.062 -6.630 -3.383 1.00 0.00 C ATOM 229 CG LEU A 15 1.279 -5.316 -3.218 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.501 -5.355 -1.905 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.246 -4.135 -3.191 1.00 0.00 C ATOM 0 H LEU A 15 -0.512 -6.682 -3.495 1.00 0.00 H new ATOM 0 HA LEU A 15 1.205 -7.522 -5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.330 -7.018 -2.400 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.994 -6.432 -3.913 1.00 0.00 H new ATOM 0 HG LEU A 15 0.591 -5.201 -4.056 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.055 -4.426 -1.784 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.194 -6.195 -1.919 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.196 -5.473 -1.074 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.685 -3.208 -3.074 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.937 -4.249 -2.355 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.808 -4.104 -4.124 1.00 0.00 H new ATOM 243 N ASN A 16 2.343 -9.469 -2.800 1.00 0.00 N ATOM 244 CA ASN A 16 3.038 -10.795 -2.599 1.00 0.00 C ATOM 245 C ASN A 16 3.179 -11.133 -1.092 1.00 0.00 C ATOM 246 O ASN A 16 2.495 -12.006 -0.588 1.00 0.00 O ATOM 247 CB ASN A 16 4.416 -10.626 -3.284 1.00 0.00 C ATOM 248 CG ASN A 16 5.269 -11.882 -3.081 1.00 0.00 C ATOM 249 OD1 ASN A 16 5.064 -12.886 -3.735 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.224 -11.864 -2.196 1.00 0.00 N ATOM 0 H ASN A 16 2.223 -8.917 -1.950 1.00 0.00 H new ATOM 0 HA ASN A 16 2.476 -11.625 -3.027 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.280 -10.439 -4.349 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.931 -9.758 -2.872 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.801 -12.693 -2.051 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.395 -11.021 -1.648 1.00 0.00 H new ATOM 257 N SER A 17 4.070 -10.450 -0.393 1.00 0.00 N ATOM 258 CA SER A 17 4.311 -10.693 1.078 1.00 0.00 C ATOM 259 C SER A 17 5.149 -9.525 1.626 1.00 0.00 C ATOM 260 O SER A 17 4.734 -8.827 2.537 1.00 0.00 O ATOM 261 CB SER A 17 5.083 -12.020 1.171 1.00 0.00 C ATOM 262 OG SER A 17 5.090 -12.466 2.522 1.00 0.00 O ATOM 0 H SER A 17 4.655 -9.716 -0.792 1.00 0.00 H new ATOM 0 HA SER A 17 3.389 -10.753 1.657 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.618 -12.770 0.531 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.104 -11.886 0.815 1.00 0.00 H new ATOM 0 HG SER A 17 5.580 -13.313 2.584 1.00 0.00 H new ATOM 268 N MET A 18 6.299 -9.283 1.018 1.00 0.00 N ATOM 269 CA MET A 18 7.168 -8.127 1.411 1.00 0.00 C ATOM 270 C MET A 18 6.878 -6.920 0.483 1.00 0.00 C ATOM 271 O MET A 18 7.230 -5.799 0.812 1.00 0.00 O ATOM 272 CB MET A 18 8.617 -8.609 1.230 1.00 0.00 C ATOM 273 CG MET A 18 9.062 -9.406 2.463 1.00 0.00 C ATOM 274 SD MET A 18 9.506 -8.264 3.799 1.00 0.00 S ATOM 275 CE MET A 18 8.145 -8.669 4.921 1.00 0.00 C ATOM 0 H MET A 18 6.671 -9.850 0.256 1.00 0.00 H new ATOM 0 HA MET A 18 6.984 -7.806 2.436 1.00 0.00 H new ATOM 0 HB2 MET A 18 8.694 -9.230 0.338 1.00 0.00 H new ATOM 0 HB3 MET A 18 9.277 -7.755 1.081 1.00 0.00 H new ATOM 0 HG2 MET A 18 8.260 -10.068 2.789 1.00 0.00 H new ATOM 0 HG3 MET A 18 9.915 -10.037 2.212 1.00 0.00 H new ATOM 0 HE1 MET A 18 8.133 -7.961 5.749 1.00 0.00 H new ATOM 0 HE2 MET A 18 7.200 -8.612 4.382 1.00 0.00 H new ATOM 0 HE3 MET A 18 8.281 -9.679 5.309 1.00 0.00 H new ATOM 285 N GLU A 19 6.225 -7.141 -0.669 1.00 0.00 N ATOM 286 CA GLU A 19 5.900 -6.012 -1.612 1.00 0.00 C ATOM 287 C GLU A 19 4.914 -5.029 -0.962 1.00 0.00 C ATOM 288 O GLU A 19 5.055 -3.837 -1.122 1.00 0.00 O ATOM 289 CB GLU A 19 5.292 -6.663 -2.867 1.00 0.00 C ATOM 290 CG GLU A 19 6.351 -7.509 -3.606 1.00 0.00 C ATOM 291 CD GLU A 19 7.606 -6.671 -3.917 1.00 0.00 C ATOM 292 OE1 GLU A 19 7.513 -5.763 -4.729 1.00 0.00 O ATOM 293 OE2 GLU A 19 8.639 -6.953 -3.331 1.00 0.00 O ATOM 0 H GLU A 19 5.910 -8.059 -0.982 1.00 0.00 H new ATOM 0 HA GLU A 19 6.789 -5.435 -1.865 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.448 -7.292 -2.585 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.905 -5.891 -3.533 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.626 -8.369 -2.996 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.929 -7.898 -4.533 1.00 0.00 H new ATOM 300 N ARG A 20 3.943 -5.516 -0.201 1.00 0.00 N ATOM 301 CA ARG A 20 2.976 -4.580 0.504 1.00 0.00 C ATOM 302 C ARG A 20 3.718 -3.758 1.577 1.00 0.00 C ATOM 303 O ARG A 20 3.370 -2.616 1.815 1.00 0.00 O ATOM 304 CB ARG A 20 1.852 -5.418 1.167 1.00 0.00 C ATOM 305 CG ARG A 20 2.389 -6.665 1.888 1.00 0.00 C ATOM 306 CD ARG A 20 2.062 -7.901 1.044 1.00 0.00 C ATOM 307 NE ARG A 20 0.938 -8.584 1.756 1.00 0.00 N ATOM 308 CZ ARG A 20 0.933 -9.887 1.886 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.409 -10.636 0.941 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.446 -10.439 2.964 1.00 0.00 N ATOM 0 H ARG A 20 3.778 -6.509 -0.038 1.00 0.00 H new ATOM 0 HA ARG A 20 2.543 -3.893 -0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.312 -4.795 1.880 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.135 -5.724 0.405 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.466 -6.582 2.035 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.939 -6.753 2.877 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.772 -7.620 0.032 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.928 -8.557 0.957 1.00 0.00 H new ATOM 0 HE ARG A 20 0.172 -8.032 2.142 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.008 -10.202 0.110 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.404 -11.651 1.039 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.846 -9.852 3.696 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.443 -11.454 3.068 1.00 0.00 H new ATOM 324 N VAL A 21 4.746 -4.328 2.206 1.00 0.00 N ATOM 325 CA VAL A 21 5.531 -3.573 3.252 1.00 0.00 C ATOM 326 C VAL A 21 6.218 -2.362 2.590 1.00 0.00 C ATOM 327 O VAL A 21 6.011 -1.241 3.013 1.00 0.00 O ATOM 328 CB VAL A 21 6.576 -4.564 3.829 1.00 0.00 C ATOM 329 CG1 VAL A 21 7.440 -3.859 4.888 1.00 0.00 C ATOM 330 CG2 VAL A 21 5.868 -5.761 4.485 1.00 0.00 C ATOM 0 H VAL A 21 5.068 -5.281 2.035 1.00 0.00 H new ATOM 0 HA VAL A 21 4.892 -3.197 4.051 1.00 0.00 H new ATOM 0 HB VAL A 21 7.206 -4.915 3.011 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.171 -4.562 5.288 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.959 -3.016 4.432 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.803 -3.499 5.696 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.612 -6.449 4.886 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.228 -5.407 5.293 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.261 -6.277 3.741 1.00 0.00 H new ATOM 340 N GLU A 22 7.007 -2.589 1.542 1.00 0.00 N ATOM 341 CA GLU A 22 7.695 -1.446 0.826 1.00 0.00 C ATOM 342 C GLU A 22 6.670 -0.532 0.106 1.00 0.00 C ATOM 343 O GLU A 22 6.903 0.653 -0.034 1.00 0.00 O ATOM 344 CB GLU A 22 8.697 -2.079 -0.175 1.00 0.00 C ATOM 345 CG GLU A 22 7.969 -2.917 -1.244 1.00 0.00 C ATOM 346 CD GLU A 22 8.917 -3.964 -1.843 1.00 0.00 C ATOM 347 OE1 GLU A 22 9.236 -4.919 -1.150 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.294 -3.804 -2.992 1.00 0.00 O ATOM 0 H GLU A 22 7.201 -3.513 1.157 1.00 0.00 H new ATOM 0 HA GLU A 22 8.219 -0.806 1.536 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.276 -1.293 -0.659 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.404 -2.709 0.365 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.105 -3.412 -0.801 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.593 -2.265 -2.032 1.00 0.00 H new ATOM 355 N TRP A 23 5.543 -1.072 -0.338 1.00 0.00 N ATOM 356 CA TRP A 23 4.501 -0.264 -1.028 1.00 0.00 C ATOM 357 C TRP A 23 3.737 0.645 -0.045 1.00 0.00 C ATOM 358 O TRP A 23 3.333 1.730 -0.420 1.00 0.00 O ATOM 359 CB TRP A 23 3.601 -1.336 -1.643 1.00 0.00 C ATOM 360 CG TRP A 23 2.596 -0.731 -2.526 1.00 0.00 C ATOM 361 CD1 TRP A 23 2.703 -0.635 -3.846 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.338 -0.158 -2.157 1.00 0.00 C ATOM 363 NE1 TRP A 23 1.558 -0.023 -4.338 1.00 0.00 N ATOM 364 CE2 TRP A 23 0.677 0.285 -3.314 1.00 0.00 C ATOM 365 CE3 TRP A 23 0.731 0.006 -0.924 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.582 0.884 -3.242 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.529 0.607 -0.832 1.00 0.00 C ATOM 368 CH2 TRP A 23 -1.191 1.045 -1.991 1.00 0.00 C ATOM 0 H TRP A 23 5.311 -2.061 -0.242 1.00 0.00 H new ATOM 0 HA TRP A 23 4.907 0.427 -1.767 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.207 -2.046 -2.207 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.105 -1.898 -0.852 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.540 -0.976 -4.437 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.388 0.174 -5.324 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.232 -0.331 -0.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.080 1.219 -4.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.995 0.735 0.134 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.166 1.504 -1.918 1.00 0.00 H new ATOM 379 N LEU A 24 3.554 0.233 1.201 1.00 0.00 N ATOM 380 CA LEU A 24 2.829 1.110 2.197 1.00 0.00 C ATOM 381 C LEU A 24 3.778 2.179 2.820 1.00 0.00 C ATOM 382 O LEU A 24 3.423 2.823 3.795 1.00 0.00 O ATOM 383 CB LEU A 24 2.296 0.148 3.279 1.00 0.00 C ATOM 384 CG LEU A 24 1.033 -0.576 2.775 1.00 0.00 C ATOM 385 CD1 LEU A 24 0.754 -1.796 3.658 1.00 0.00 C ATOM 386 CD2 LEU A 24 -0.172 0.374 2.829 1.00 0.00 C ATOM 0 H LEU A 24 3.872 -0.664 1.567 1.00 0.00 H new ATOM 0 HA LEU A 24 2.026 1.670 1.719 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.064 -0.582 3.536 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.067 0.704 4.188 1.00 0.00 H new ATOM 0 HG LEU A 24 1.194 -0.896 1.746 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.140 -2.307 3.300 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.603 -2.478 3.616 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.599 -1.472 4.687 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.061 -0.145 2.471 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.332 0.701 3.856 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.020 1.242 2.198 1.00 0.00 H new ATOM 398 N ARG A 25 4.968 2.383 2.253 1.00 0.00 N ATOM 399 CA ARG A 25 5.938 3.407 2.782 1.00 0.00 C ATOM 400 C ARG A 25 6.595 4.189 1.629 1.00 0.00 C ATOM 401 O ARG A 25 6.646 5.406 1.668 1.00 0.00 O ATOM 402 CB ARG A 25 7.020 2.669 3.600 1.00 0.00 C ATOM 403 CG ARG A 25 7.429 1.323 2.983 1.00 0.00 C ATOM 404 CD ARG A 25 8.858 1.415 2.439 1.00 0.00 C ATOM 405 NE ARG A 25 9.642 0.523 3.330 1.00 0.00 N ATOM 406 CZ ARG A 25 10.425 -0.404 2.823 1.00 0.00 C ATOM 407 NH1 ARG A 25 11.465 -0.063 2.090 1.00 0.00 N ATOM 408 NH2 ARG A 25 10.158 -1.674 3.041 1.00 0.00 N ATOM 0 H ARG A 25 5.302 1.872 1.436 1.00 0.00 H new ATOM 0 HA ARG A 25 5.406 4.122 3.409 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.901 3.306 3.684 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.650 2.501 4.612 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.366 0.534 3.733 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.741 1.056 2.181 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.911 1.088 1.401 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.232 2.439 2.470 1.00 0.00 H new ATOM 0 HE ARG A 25 9.573 0.630 4.342 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.664 0.922 1.915 1.00 0.00 H new ATOM 0 HH12 ARG A 25 12.071 -0.784 1.698 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.347 -1.936 3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.762 -2.397 2.650 1.00 0.00 H new ATOM 422 N LYS A 26 7.104 3.500 0.611 1.00 0.00 N ATOM 423 CA LYS A 26 7.770 4.213 -0.539 1.00 0.00 C ATOM 424 C LYS A 26 6.737 4.920 -1.456 1.00 0.00 C ATOM 425 O LYS A 26 7.096 5.844 -2.157 1.00 0.00 O ATOM 426 CB LYS A 26 8.679 3.155 -1.249 1.00 0.00 C ATOM 427 CG LYS A 26 8.312 2.936 -2.724 1.00 0.00 C ATOM 428 CD LYS A 26 6.936 2.294 -2.787 1.00 0.00 C ATOM 429 CE LYS A 26 7.048 0.829 -3.249 1.00 0.00 C ATOM 430 NZ LYS A 26 5.871 0.590 -4.143 1.00 0.00 N ATOM 0 H LYS A 26 7.084 2.483 0.533 1.00 0.00 H new ATOM 0 HA LYS A 26 8.397 5.039 -0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.719 3.476 -1.184 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.604 2.206 -0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.312 3.885 -3.260 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.051 2.297 -3.208 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.462 2.338 -1.806 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.299 2.851 -3.474 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.984 0.658 -3.781 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.036 0.149 -2.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.629 -0.422 -4.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.058 1.142 -3.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.106 0.883 -5.113 1.00 0.00 H new ATOM 444 N LYS A 27 5.467 4.510 -1.447 1.00 0.00 N ATOM 445 CA LYS A 27 4.428 5.183 -2.307 1.00 0.00 C ATOM 446 C LYS A 27 4.341 6.680 -1.975 1.00 0.00 C ATOM 447 O LYS A 27 4.604 7.516 -2.819 1.00 0.00 O ATOM 448 CB LYS A 27 3.103 4.491 -1.964 1.00 0.00 C ATOM 449 CG LYS A 27 2.638 3.678 -3.156 1.00 0.00 C ATOM 450 CD LYS A 27 1.116 3.503 -3.114 1.00 0.00 C ATOM 451 CE LYS A 27 0.406 4.867 -3.207 1.00 0.00 C ATOM 452 NZ LYS A 27 -1.056 4.560 -3.131 1.00 0.00 N ATOM 0 H LYS A 27 5.116 3.739 -0.879 1.00 0.00 H new ATOM 0 HA LYS A 27 4.671 5.102 -3.367 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.232 3.844 -1.096 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.350 5.233 -1.700 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.929 4.176 -4.081 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.124 2.702 -3.152 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.796 2.864 -3.937 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.828 3.000 -2.190 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.712 5.525 -2.394 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.653 5.376 -4.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.487 4.688 -4.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.188 3.576 -2.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.511 5.202 -2.451 1.00 0.00 H new ATOM 466 N LEU A 28 3.985 7.008 -0.744 1.00 0.00 N ATOM 467 CA LEU A 28 3.889 8.453 -0.320 1.00 0.00 C ATOM 468 C LEU A 28 5.266 9.171 -0.410 1.00 0.00 C ATOM 469 O LEU A 28 5.315 10.383 -0.540 1.00 0.00 O ATOM 470 CB LEU A 28 3.367 8.440 1.138 1.00 0.00 C ATOM 471 CG LEU A 28 4.362 7.725 2.084 1.00 0.00 C ATOM 472 CD1 LEU A 28 5.017 8.744 3.021 1.00 0.00 C ATOM 473 CD2 LEU A 28 3.619 6.672 2.915 1.00 0.00 C ATOM 0 H LEU A 28 3.756 6.334 -0.014 1.00 0.00 H new ATOM 0 HA LEU A 28 3.219 9.005 -0.980 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.208 9.463 1.479 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.400 7.938 1.176 1.00 0.00 H new ATOM 0 HG LEU A 28 5.133 7.239 1.486 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.716 8.233 3.683 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.554 9.488 2.432 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.249 9.238 3.616 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.322 6.171 3.580 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.843 7.157 3.507 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.163 5.939 2.250 1.00 0.00 H new ATOM 485 N GLN A 29 6.371 8.433 -0.343 1.00 0.00 N ATOM 486 CA GLN A 29 7.739 9.062 -0.428 1.00 0.00 C ATOM 487 C GLN A 29 8.140 9.339 -1.893 1.00 0.00 C ATOM 488 O GLN A 29 8.789 10.334 -2.170 1.00 0.00 O ATOM 489 CB GLN A 29 8.706 8.043 0.198 1.00 0.00 C ATOM 490 CG GLN A 29 8.590 8.080 1.728 1.00 0.00 C ATOM 491 CD GLN A 29 9.724 7.257 2.352 1.00 0.00 C ATOM 492 OE1 GLN A 29 10.681 7.810 2.856 1.00 0.00 O ATOM 493 NE2 GLN A 29 9.663 5.949 2.342 1.00 0.00 N ATOM 0 H GLN A 29 6.376 7.419 -0.233 1.00 0.00 H new ATOM 0 HA GLN A 29 7.759 10.021 0.089 1.00 0.00 H new ATOM 0 HB2 GLN A 29 8.479 7.042 -0.168 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.729 8.268 -0.103 1.00 0.00 H new ATOM 0 HG2 GLN A 29 8.638 9.110 2.081 1.00 0.00 H new ATOM 0 HG3 GLN A 29 7.624 7.681 2.039 1.00 0.00 H new ATOM 0 HE21 GLN A 29 8.862 5.479 1.920 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.417 5.400 2.756 1.00 0.00 H new ATOM 502 N ASP A 30 7.769 8.468 -2.824 1.00 0.00 N ATOM 503 CA ASP A 30 8.140 8.674 -4.270 1.00 0.00 C ATOM 504 C ASP A 30 7.034 9.449 -5.007 1.00 0.00 C ATOM 505 O ASP A 30 7.307 10.475 -5.601 1.00 0.00 O ATOM 506 CB ASP A 30 8.311 7.262 -4.862 1.00 0.00 C ATOM 507 CG ASP A 30 9.662 6.672 -4.429 1.00 0.00 C ATOM 508 OD1 ASP A 30 9.717 6.069 -3.367 1.00 0.00 O ATOM 509 OD2 ASP A 30 10.620 6.832 -5.168 1.00 0.00 O ATOM 0 H ASP A 30 7.225 7.625 -2.639 1.00 0.00 H new ATOM 0 HA ASP A 30 9.053 9.261 -4.373 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.499 6.617 -4.527 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.255 7.305 -5.950 1.00 0.00 H new ATOM 514 N VAL A 31 5.794 8.956 -4.955 1.00 0.00 N ATOM 515 CA VAL A 31 4.607 9.618 -5.631 1.00 0.00 C ATOM 516 C VAL A 31 4.797 9.648 -7.173 1.00 0.00 C ATOM 517 O VAL A 31 5.411 10.575 -7.690 1.00 0.00 O ATOM 518 CB VAL A 31 4.461 11.042 -5.012 1.00 0.00 C ATOM 519 CG1 VAL A 31 3.200 11.722 -5.562 1.00 0.00 C ATOM 520 CG2 VAL A 31 4.341 10.945 -3.482 1.00 0.00 C ATOM 521 OXT VAL A 31 4.319 8.726 -7.811 1.00 0.00 O ATOM 0 H VAL A 31 5.555 8.098 -4.457 1.00 0.00 H new ATOM 0 HA VAL A 31 3.689 9.056 -5.461 1.00 0.00 H new ATOM 0 HB VAL A 31 5.343 11.626 -5.274 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.103 12.716 -5.126 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.276 11.807 -6.646 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.324 11.126 -5.305 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.240 11.945 -3.061 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.464 10.351 -3.223 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.234 10.469 -3.076 1.00 0.00 H new TER 531 VAL A 31