USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 292 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 32 HIS : no HE2:sc= -1.02 X(o=-1.3,f=-1.4) USER MOD Set 1.2: A 33 ASN : amide:sc= -0.257 X(o=-1.3,f=-1) USER MOD Single : A 1 SER N :NH3+ -142:sc= 0.0298 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0333 USER MOD Single : A 3 SER OG : rot 180:sc= 0.119 USER MOD Single : A 6 GLN : amide:sc= -0.0111 X(o=-0.011,f=-0.014) USER MOD Single : A 8 MET CE :methyl -163:sc= -0.0362 (180deg=-0.325) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.0057) USER MOD Single : A 10 ASN : amide:sc= -0.737 K(o=-0.74,f=-3!) USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= -0.244 (180deg=-0.3) USER MOD Single : A 14 HIS : no HD1:sc= -1.75 K(o=-1.7,f=-2.8!) 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 -122:sc= -0.08 (180deg=-0.556) USER MOD Single : A 26 LYS NZ :NH3+ 164:sc= 0.0316 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -132:sc= 0.66 (180deg=0.293) USER MOD Single : A 29 GLN : amide:sc= -0.619 X(o=-0.62,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.668 22.435 -21.355 1.00 0.00 N ATOM 2 CA SER A 1 4.555 21.945 -19.940 1.00 0.00 C ATOM 3 C SER A 1 4.164 20.453 -19.926 1.00 0.00 C ATOM 4 O SER A 1 3.366 20.008 -20.739 1.00 0.00 O ATOM 5 CB SER A 1 3.496 22.761 -19.178 1.00 0.00 C ATOM 6 OG SER A 1 2.278 22.791 -19.921 1.00 0.00 O ATOM 0 H1 SER A 1 5.465 23.099 -21.430 1.00 0.00 H new ATOM 0 H2 SER A 1 4.829 21.627 -21.990 1.00 0.00 H new ATOM 0 H3 SER A 1 3.788 22.919 -21.626 1.00 0.00 H new ATOM 0 HA SER A 1 5.521 22.069 -19.451 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.322 22.321 -18.196 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.856 23.776 -19.013 1.00 0.00 H new ATOM 0 HG SER A 1 1.608 23.310 -19.430 1.00 0.00 H new ATOM 14 N VAL A 2 4.720 19.685 -19.003 1.00 0.00 N ATOM 15 CA VAL A 2 4.387 18.214 -18.916 1.00 0.00 C ATOM 16 C VAL A 2 3.155 18.004 -18.016 1.00 0.00 C ATOM 17 O VAL A 2 2.935 18.740 -17.063 1.00 0.00 O ATOM 18 CB VAL A 2 5.583 17.398 -18.359 1.00 0.00 C ATOM 19 CG1 VAL A 2 6.776 17.504 -19.316 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.003 17.904 -16.966 1.00 0.00 C ATOM 0 H VAL A 2 5.389 20.014 -18.307 1.00 0.00 H new ATOM 0 HA VAL A 2 4.169 17.860 -19.924 1.00 0.00 H new ATOM 0 HB VAL A 2 5.268 16.358 -18.270 1.00 0.00 H new ATOM 0 HG11 VAL A 2 7.613 16.929 -18.919 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.495 17.110 -20.293 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.069 18.549 -19.417 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.843 17.313 -16.602 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.298 18.951 -17.033 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.165 17.807 -16.276 1.00 0.00 H new ATOM 30 N SER A 3 2.364 16.991 -18.313 1.00 0.00 N ATOM 31 CA SER A 3 1.147 16.689 -17.490 1.00 0.00 C ATOM 32 C SER A 3 1.004 15.179 -17.357 1.00 0.00 C ATOM 33 O SER A 3 1.323 14.618 -16.325 1.00 0.00 O ATOM 34 CB SER A 3 -0.112 17.326 -18.118 1.00 0.00 C ATOM 35 OG SER A 3 -0.131 17.088 -19.525 1.00 0.00 O ATOM 0 H SER A 3 2.514 16.357 -19.098 1.00 0.00 H new ATOM 0 HA SER A 3 1.259 17.122 -16.496 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.008 16.909 -17.658 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.123 18.398 -17.922 1.00 0.00 H new ATOM 0 HG SER A 3 -0.933 17.494 -19.915 1.00 0.00 H new ATOM 41 N GLU A 4 0.588 14.528 -18.411 1.00 0.00 N ATOM 42 CA GLU A 4 0.469 13.029 -18.406 1.00 0.00 C ATOM 43 C GLU A 4 1.874 12.403 -18.230 1.00 0.00 C ATOM 44 O GLU A 4 2.003 11.320 -17.689 1.00 0.00 O ATOM 45 CB GLU A 4 -0.169 12.546 -19.723 1.00 0.00 C ATOM 46 CG GLU A 4 -0.616 11.074 -19.598 1.00 0.00 C ATOM 47 CD GLU A 4 -1.633 10.910 -18.454 1.00 0.00 C ATOM 48 OE1 GLU A 4 -2.797 11.207 -18.671 1.00 0.00 O ATOM 49 OE2 GLU A 4 -1.227 10.491 -17.381 1.00 0.00 O ATOM 0 H GLU A 4 0.321 14.972 -19.290 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.168 12.718 -17.578 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.026 13.173 -19.970 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.546 12.647 -20.539 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.060 10.743 -20.537 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.251 10.440 -19.414 1.00 0.00 H new ATOM 56 N ILE A 5 2.928 13.115 -18.634 1.00 0.00 N ATOM 57 CA ILE A 5 4.335 12.608 -18.443 1.00 0.00 C ATOM 58 C ILE A 5 4.655 12.683 -16.935 1.00 0.00 C ATOM 59 O ILE A 5 5.256 11.780 -16.383 1.00 0.00 O ATOM 60 CB ILE A 5 5.336 13.474 -19.242 1.00 0.00 C ATOM 61 CG1 ILE A 5 4.929 13.522 -20.729 1.00 0.00 C ATOM 62 CG2 ILE A 5 6.748 12.881 -19.126 1.00 0.00 C ATOM 63 CD1 ILE A 5 4.553 14.955 -21.118 1.00 0.00 C ATOM 0 H ILE A 5 2.863 14.026 -19.088 1.00 0.00 H new ATOM 0 HA ILE A 5 4.420 11.583 -18.805 1.00 0.00 H new ATOM 0 HB ILE A 5 5.327 14.484 -18.832 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.751 13.170 -21.352 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.086 12.854 -20.907 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.448 13.496 -19.691 1.00 0.00 H new ATOM 0 HG22 ILE A 5 7.048 12.859 -18.078 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.751 11.867 -19.526 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.266 14.983 -22.169 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.717 15.291 -20.505 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.408 15.612 -20.957 1.00 0.00 H new ATOM 75 N GLN A 6 4.208 13.752 -16.272 1.00 0.00 N ATOM 76 CA GLN A 6 4.417 13.908 -14.794 1.00 0.00 C ATOM 77 C GLN A 6 3.743 12.723 -14.061 1.00 0.00 C ATOM 78 O GLN A 6 4.330 12.143 -13.169 1.00 0.00 O ATOM 79 CB GLN A 6 3.798 15.241 -14.336 1.00 0.00 C ATOM 80 CG GLN A 6 4.454 15.705 -13.027 1.00 0.00 C ATOM 81 CD GLN A 6 5.751 16.464 -13.339 1.00 0.00 C ATOM 82 OE1 GLN A 6 6.821 15.890 -13.321 1.00 0.00 O ATOM 83 NE2 GLN A 6 5.704 17.737 -13.630 1.00 0.00 N ATOM 0 H GLN A 6 3.704 14.523 -16.710 1.00 0.00 H new ATOM 0 HA GLN A 6 5.482 13.912 -14.561 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.934 15.998 -15.108 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.724 15.122 -14.191 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.769 16.348 -12.474 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.668 14.846 -12.392 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.808 18.224 -13.646 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.564 18.244 -13.841 1.00 0.00 H new ATOM 92 N LEU A 7 2.532 12.343 -14.476 1.00 0.00 N ATOM 93 CA LEU A 7 1.812 11.162 -13.858 1.00 0.00 C ATOM 94 C LEU A 7 2.615 9.892 -14.156 1.00 0.00 C ATOM 95 O LEU A 7 2.895 9.107 -13.268 1.00 0.00 O ATOM 96 CB LEU A 7 0.429 10.995 -14.500 1.00 0.00 C ATOM 97 CG LEU A 7 -0.595 11.897 -13.821 1.00 0.00 C ATOM 98 CD1 LEU A 7 -0.496 13.307 -14.404 1.00 0.00 C ATOM 99 CD2 LEU A 7 -1.987 11.328 -14.085 1.00 0.00 C ATOM 0 H LEU A 7 2.014 12.808 -15.222 1.00 0.00 H new ATOM 0 HA LEU A 7 1.709 11.328 -12.786 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.485 11.235 -15.562 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.111 9.955 -14.425 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.407 11.942 -12.748 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.228 13.953 -13.919 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.506 13.702 -14.234 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.695 13.273 -15.475 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.735 11.960 -13.607 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.170 11.298 -15.159 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.051 10.319 -13.678 1.00 0.00 H new ATOM 111 N MET A 8 2.976 9.709 -15.421 1.00 0.00 N ATOM 112 CA MET A 8 3.786 8.508 -15.868 1.00 0.00 C ATOM 113 C MET A 8 5.027 8.337 -14.958 1.00 0.00 C ATOM 114 O MET A 8 5.269 7.259 -14.442 1.00 0.00 O ATOM 115 CB MET A 8 4.239 8.705 -17.330 1.00 0.00 C ATOM 116 CG MET A 8 3.608 7.632 -18.227 1.00 0.00 C ATOM 117 SD MET A 8 2.235 8.348 -19.168 1.00 0.00 S ATOM 118 CE MET A 8 0.945 8.126 -17.918 1.00 0.00 C ATOM 0 H MET A 8 2.738 10.354 -16.174 1.00 0.00 H new ATOM 0 HA MET A 8 3.167 7.614 -15.796 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.950 9.697 -17.678 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.326 8.649 -17.393 1.00 0.00 H new ATOM 0 HG2 MET A 8 4.357 7.229 -18.909 1.00 0.00 H new ATOM 0 HG3 MET A 8 3.250 6.801 -17.619 1.00 0.00 H new ATOM 0 HE1 MET A 8 -0.035 8.218 -18.386 1.00 0.00 H new ATOM 0 HE2 MET A 8 1.041 7.138 -17.468 1.00 0.00 H new ATOM 0 HE3 MET A 8 1.052 8.888 -17.146 1.00 0.00 H new ATOM 128 N HIS A 9 5.780 9.408 -14.732 1.00 0.00 N ATOM 129 CA HIS A 9 6.981 9.343 -13.820 1.00 0.00 C ATOM 130 C HIS A 9 6.508 9.125 -12.361 1.00 0.00 C ATOM 131 O HIS A 9 7.146 8.419 -11.596 1.00 0.00 O ATOM 132 CB HIS A 9 7.772 10.659 -13.917 1.00 0.00 C ATOM 133 CG HIS A 9 9.156 10.465 -13.357 1.00 0.00 C ATOM 134 ND1 HIS A 9 10.152 9.804 -14.057 1.00 0.00 N ATOM 135 CD2 HIS A 9 9.719 10.831 -12.159 1.00 0.00 C ATOM 136 CE1 HIS A 9 11.253 9.793 -13.283 1.00 0.00 C ATOM 137 NE2 HIS A 9 11.043 10.405 -12.115 1.00 0.00 N ATOM 0 H HIS A 9 5.609 10.325 -15.144 1.00 0.00 H new ATOM 0 HA HIS A 9 7.623 8.515 -14.120 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.832 10.982 -14.956 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.255 11.446 -13.368 1.00 0.00 H new ATOM 0 HD2 HIS A 9 9.211 11.368 -11.371 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.192 9.344 -13.571 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.710 10.533 -11.354 1.00 0.00 H new ATOM 145 N ASN A 10 5.379 9.718 -11.993 1.00 0.00 N ATOM 146 CA ASN A 10 4.798 9.567 -10.611 1.00 0.00 C ATOM 147 C ASN A 10 4.352 8.103 -10.324 1.00 0.00 C ATOM 148 O ASN A 10 4.095 7.777 -9.184 1.00 0.00 O ATOM 149 CB ASN A 10 3.569 10.492 -10.497 1.00 0.00 C ATOM 150 CG ASN A 10 3.407 11.047 -9.072 1.00 0.00 C ATOM 151 OD1 ASN A 10 3.777 10.419 -8.101 1.00 0.00 O ATOM 152 ND2 ASN A 10 2.849 12.216 -8.907 1.00 0.00 N ATOM 0 H ASN A 10 4.828 10.313 -12.612 1.00 0.00 H new ATOM 0 HA ASN A 10 5.567 9.832 -9.885 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.669 11.319 -11.201 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.671 9.941 -10.778 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.727 12.595 -7.968 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.535 12.750 -9.717 1.00 0.00 H new ATOM 159 N LEU A 11 4.247 7.237 -11.340 1.00 0.00 N ATOM 160 CA LEU A 11 3.805 5.801 -11.131 1.00 0.00 C ATOM 161 C LEU A 11 4.589 5.120 -9.983 1.00 0.00 C ATOM 162 O LEU A 11 3.989 4.485 -9.139 1.00 0.00 O ATOM 163 CB LEU A 11 4.002 5.011 -12.436 1.00 0.00 C ATOM 164 CG LEU A 11 3.196 3.704 -12.386 1.00 0.00 C ATOM 165 CD1 LEU A 11 1.702 4.000 -12.580 1.00 0.00 C ATOM 166 CD2 LEU A 11 3.676 2.770 -13.501 1.00 0.00 C ATOM 0 H LEU A 11 4.453 7.475 -12.310 1.00 0.00 H new ATOM 0 HA LEU A 11 2.751 5.809 -10.853 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.682 5.613 -13.287 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.060 4.790 -12.581 1.00 0.00 H new ATOM 0 HG LEU A 11 3.344 3.230 -11.416 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.139 3.068 -12.543 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.357 4.664 -11.788 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.549 4.479 -13.547 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.106 1.841 -13.468 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.529 3.252 -14.468 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.735 2.551 -13.362 1.00 0.00 H new ATOM 178 N GLY A 12 5.908 5.262 -9.941 1.00 0.00 N ATOM 179 CA GLY A 12 6.731 4.643 -8.830 1.00 0.00 C ATOM 180 C GLY A 12 6.199 5.111 -7.459 1.00 0.00 C ATOM 181 O GLY A 12 6.022 4.311 -6.555 1.00 0.00 O ATOM 0 H GLY A 12 6.450 5.782 -10.631 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.687 3.556 -8.895 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.778 4.927 -8.940 1.00 0.00 H new ATOM 185 N LYS A 13 5.901 6.396 -7.327 1.00 0.00 N ATOM 186 CA LYS A 13 5.327 6.947 -6.047 1.00 0.00 C ATOM 187 C LYS A 13 3.868 6.453 -5.895 1.00 0.00 C ATOM 188 O LYS A 13 3.425 6.159 -4.796 1.00 0.00 O ATOM 189 CB LYS A 13 5.350 8.485 -6.090 1.00 0.00 C ATOM 190 CG LYS A 13 6.737 9.013 -5.681 1.00 0.00 C ATOM 191 CD LYS A 13 7.690 9.034 -6.893 1.00 0.00 C ATOM 192 CE LYS A 13 7.343 10.201 -7.830 1.00 0.00 C ATOM 193 NZ LYS A 13 7.953 9.967 -9.174 1.00 0.00 N ATOM 0 H LYS A 13 6.034 7.090 -8.062 1.00 0.00 H new ATOM 0 HA LYS A 13 5.922 6.605 -5.200 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.104 8.831 -7.094 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.589 8.885 -5.420 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.642 10.018 -5.269 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.154 8.384 -4.895 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.721 9.128 -6.551 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.619 8.091 -7.435 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.261 10.296 -7.923 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.711 11.138 -7.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.833 10.816 -9.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.967 9.763 -9.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.485 9.159 -9.632 1.00 0.00 H new ATOM 207 N HIS A 14 3.136 6.336 -7.004 1.00 0.00 N ATOM 208 CA HIS A 14 1.714 5.831 -6.981 1.00 0.00 C ATOM 209 C HIS A 14 1.671 4.407 -6.392 1.00 0.00 C ATOM 210 O HIS A 14 0.746 4.065 -5.685 1.00 0.00 O ATOM 211 CB HIS A 14 1.148 5.786 -8.415 1.00 0.00 C ATOM 212 CG HIS A 14 0.915 7.178 -8.967 1.00 0.00 C ATOM 213 ND1 HIS A 14 0.709 8.297 -8.163 1.00 0.00 N ATOM 214 CD2 HIS A 14 0.851 7.637 -10.259 1.00 0.00 C ATOM 215 CE1 HIS A 14 0.532 9.352 -8.977 1.00 0.00 C ATOM 216 NE2 HIS A 14 0.607 9.005 -10.263 1.00 0.00 N ATOM 0 H HIS A 14 3.478 6.576 -7.935 1.00 0.00 H new ATOM 0 HA HIS A 14 1.117 6.505 -6.367 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.840 5.248 -9.063 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.210 5.231 -8.419 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.972 7.026 -11.141 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.351 10.359 -8.632 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.507 9.614 -11.075 1.00 0.00 H new ATOM 224 N LEU A 15 2.676 3.588 -6.672 1.00 0.00 N ATOM 225 CA LEU A 15 2.730 2.184 -6.125 1.00 0.00 C ATOM 226 C LEU A 15 2.810 2.213 -4.576 1.00 0.00 C ATOM 227 O LEU A 15 2.326 1.312 -3.917 1.00 0.00 O ATOM 228 CB LEU A 15 3.968 1.471 -6.706 1.00 0.00 C ATOM 229 CG LEU A 15 3.630 0.707 -8.009 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.740 1.540 -8.953 1.00 0.00 C ATOM 231 CD2 LEU A 15 4.936 0.382 -8.735 1.00 0.00 C ATOM 0 H LEU A 15 3.468 3.840 -7.263 1.00 0.00 H new ATOM 0 HA LEU A 15 1.826 1.646 -6.411 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.749 2.204 -6.906 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.366 0.774 -5.968 1.00 0.00 H new ATOM 0 HG LEU A 15 3.085 -0.197 -7.739 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.528 0.965 -9.854 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.805 1.784 -8.450 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.258 2.460 -9.223 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.716 -0.157 -9.656 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.460 1.308 -8.973 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.564 -0.237 -8.094 1.00 0.00 H new ATOM 243 N ASN A 16 3.387 3.260 -3.993 1.00 0.00 N ATOM 244 CA ASN A 16 3.470 3.372 -2.492 1.00 0.00 C ATOM 245 C ASN A 16 2.166 3.984 -1.891 1.00 0.00 C ATOM 246 O ASN A 16 2.132 4.319 -0.717 1.00 0.00 O ATOM 247 CB ASN A 16 4.671 4.263 -2.131 1.00 0.00 C ATOM 248 CG ASN A 16 5.793 3.405 -1.534 1.00 0.00 C ATOM 249 OD1 ASN A 16 6.370 2.582 -2.215 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.134 3.563 -0.284 1.00 0.00 N ATOM 0 H ASN A 16 3.803 4.041 -4.501 1.00 0.00 H new ATOM 0 HA ASN A 16 3.592 2.373 -2.073 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.031 4.782 -3.020 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.366 5.028 -1.417 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.882 2.996 0.116 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.653 4.253 0.293 1.00 0.00 H new ATOM 257 N SER A 17 1.101 4.128 -2.675 1.00 0.00 N ATOM 258 CA SER A 17 -0.189 4.707 -2.152 1.00 0.00 C ATOM 259 C SER A 17 -1.387 3.966 -2.785 1.00 0.00 C ATOM 260 O SER A 17 -2.227 3.435 -2.081 1.00 0.00 O ATOM 261 CB SER A 17 -0.261 6.200 -2.502 1.00 0.00 C ATOM 262 OG SER A 17 0.719 6.910 -1.751 1.00 0.00 O ATOM 0 H SER A 17 1.078 3.865 -3.660 1.00 0.00 H new ATOM 0 HA SER A 17 -0.225 4.588 -1.069 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.091 6.343 -3.569 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.255 6.589 -2.282 1.00 0.00 H new ATOM 0 HG SER A 17 0.675 7.863 -1.975 1.00 0.00 H new ATOM 268 N MET A 18 -1.454 3.919 -4.112 1.00 0.00 N ATOM 269 CA MET A 18 -2.577 3.204 -4.821 1.00 0.00 C ATOM 270 C MET A 18 -2.401 1.663 -4.725 1.00 0.00 C ATOM 271 O MET A 18 -3.367 0.930 -4.851 1.00 0.00 O ATOM 272 CB MET A 18 -2.611 3.626 -6.301 1.00 0.00 C ATOM 273 CG MET A 18 -3.979 4.228 -6.645 1.00 0.00 C ATOM 274 SD MET A 18 -5.196 2.903 -6.874 1.00 0.00 S ATOM 275 CE MET A 18 -4.660 2.353 -8.516 1.00 0.00 C ATOM 0 H MET A 18 -0.770 4.351 -4.733 1.00 0.00 H new ATOM 0 HA MET A 18 -3.515 3.477 -4.339 1.00 0.00 H new ATOM 0 HB2 MET A 18 -1.824 4.354 -6.498 1.00 0.00 H new ATOM 0 HB3 MET A 18 -2.414 2.764 -6.938 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.303 4.897 -5.848 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.905 4.827 -7.553 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.492 2.432 -9.216 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.837 2.980 -8.859 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.328 1.316 -8.462 1.00 0.00 H new ATOM 285 N GLU A 19 -1.196 1.163 -4.452 1.00 0.00 N ATOM 286 CA GLU A 19 -0.993 -0.326 -4.282 1.00 0.00 C ATOM 287 C GLU A 19 -1.084 -0.649 -2.758 1.00 0.00 C ATOM 288 O GLU A 19 -0.297 -1.398 -2.199 1.00 0.00 O ATOM 289 CB GLU A 19 0.387 -0.694 -4.829 1.00 0.00 C ATOM 290 CG GLU A 19 0.324 -2.042 -5.549 1.00 0.00 C ATOM 291 CD GLU A 19 1.469 -2.129 -6.565 1.00 0.00 C ATOM 292 OE1 GLU A 19 2.568 -2.486 -6.168 1.00 0.00 O ATOM 293 OE2 GLU A 19 1.229 -1.832 -7.725 1.00 0.00 O ATOM 0 H GLU A 19 -0.352 1.725 -4.341 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.748 -0.898 -4.821 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.732 0.078 -5.516 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.109 -0.742 -4.014 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.400 -2.856 -4.828 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.635 -2.152 -6.055 1.00 0.00 H new ATOM 300 N ARG A 20 -2.042 -0.023 -2.105 1.00 0.00 N ATOM 301 CA ARG A 20 -2.277 -0.138 -0.619 1.00 0.00 C ATOM 302 C ARG A 20 -3.767 0.111 -0.370 1.00 0.00 C ATOM 303 O ARG A 20 -4.468 -0.714 0.172 1.00 0.00 O ATOM 304 CB ARG A 20 -1.498 0.992 0.063 1.00 0.00 C ATOM 305 CG ARG A 20 -0.009 0.874 -0.253 1.00 0.00 C ATOM 306 CD ARG A 20 0.804 1.767 0.684 1.00 0.00 C ATOM 307 NE ARG A 20 2.262 1.552 0.429 1.00 0.00 N ATOM 308 CZ ARG A 20 3.138 1.817 1.363 1.00 0.00 C ATOM 309 NH1 ARG A 20 3.594 3.037 1.499 1.00 0.00 N ATOM 310 NH2 ARG A 20 3.554 0.859 2.157 1.00 0.00 N ATOM 0 H ARG A 20 -2.707 0.597 -2.568 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.968 -1.113 -0.242 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.873 1.958 -0.276 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.652 0.950 1.141 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.311 -0.163 -0.147 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.174 1.160 -1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.545 2.814 0.523 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.567 1.536 1.722 1.00 0.00 H new ATOM 0 HE ARG A 20 2.574 1.198 -0.475 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.266 3.776 0.878 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.277 3.248 2.226 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.194 -0.089 2.045 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.237 1.062 2.887 1.00 0.00 H new ATOM 324 N VAL A 21 -4.211 1.270 -0.822 1.00 0.00 N ATOM 325 CA VAL A 21 -5.637 1.744 -0.756 1.00 0.00 C ATOM 326 C VAL A 21 -6.633 0.602 -1.053 1.00 0.00 C ATOM 327 O VAL A 21 -7.650 0.543 -0.425 1.00 0.00 O ATOM 328 CB VAL A 21 -5.786 2.854 -1.834 1.00 0.00 C ATOM 329 CG1 VAL A 21 -5.175 2.365 -3.134 1.00 0.00 C ATOM 330 CG2 VAL A 21 -7.257 3.207 -2.089 1.00 0.00 C ATOM 0 H VAL A 21 -3.592 1.950 -1.264 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.860 2.111 0.246 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.277 3.746 -1.469 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.275 3.138 -3.896 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.119 2.143 -2.979 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.691 1.463 -3.462 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.318 3.986 -2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.789 2.321 -2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.711 3.565 -1.165 1.00 0.00 H new ATOM 340 N GLU A 22 -6.345 -0.283 -2.006 1.00 0.00 N ATOM 341 CA GLU A 22 -7.300 -1.412 -2.340 1.00 0.00 C ATOM 342 C GLU A 22 -7.584 -2.280 -1.095 1.00 0.00 C ATOM 343 O GLU A 22 -8.689 -2.751 -0.920 1.00 0.00 O ATOM 344 CB GLU A 22 -6.739 -2.261 -3.485 1.00 0.00 C ATOM 345 CG GLU A 22 -7.532 -1.929 -4.759 1.00 0.00 C ATOM 346 CD GLU A 22 -8.769 -2.838 -4.874 1.00 0.00 C ATOM 347 OE1 GLU A 22 -9.606 -2.803 -3.983 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.867 -3.547 -5.861 1.00 0.00 O ATOM 0 H GLU A 22 -5.491 -0.269 -2.563 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.246 -0.979 -2.665 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.679 -2.051 -3.631 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.824 -3.322 -3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.841 -0.884 -4.740 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.896 -2.058 -5.635 1.00 0.00 H new ATOM 355 N TRP A 23 -6.613 -2.418 -0.209 1.00 0.00 N ATOM 356 CA TRP A 23 -6.803 -3.161 1.093 1.00 0.00 C ATOM 357 C TRP A 23 -7.981 -2.503 1.833 1.00 0.00 C ATOM 358 O TRP A 23 -8.926 -3.145 2.256 1.00 0.00 O ATOM 359 CB TRP A 23 -5.509 -2.947 1.918 1.00 0.00 C ATOM 360 CG TRP A 23 -5.537 -3.636 3.252 1.00 0.00 C ATOM 361 CD1 TRP A 23 -4.728 -4.634 3.528 1.00 0.00 C ATOM 362 CD2 TRP A 23 -6.315 -3.395 4.472 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.958 -5.094 4.809 1.00 0.00 N ATOM 364 CE2 TRP A 23 -5.931 -4.356 5.438 1.00 0.00 C ATOM 365 CE3 TRP A 23 -7.307 -2.478 4.832 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -6.509 -4.400 6.706 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -7.890 -2.511 6.106 1.00 0.00 C ATOM 368 CH2 TRP A 23 -7.495 -3.472 7.042 1.00 0.00 C ATOM 0 H TRP A 23 -5.675 -2.038 -0.337 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.999 -4.222 0.941 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.656 -3.312 1.346 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.356 -1.879 2.071 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.990 -5.036 2.850 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.468 -5.881 5.234 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.629 -1.734 4.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.196 -5.146 7.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.650 -1.789 6.367 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.951 -3.496 8.021 1.00 0.00 H new ATOM 379 N LEU A 24 -7.874 -1.203 1.959 1.00 0.00 N ATOM 380 CA LEU A 24 -8.895 -0.343 2.643 1.00 0.00 C ATOM 381 C LEU A 24 -10.156 -0.265 1.770 1.00 0.00 C ATOM 382 O LEU A 24 -11.257 -0.406 2.263 1.00 0.00 O ATOM 383 CB LEU A 24 -8.301 1.076 2.835 1.00 0.00 C ATOM 384 CG LEU A 24 -7.099 1.123 3.824 1.00 0.00 C ATOM 385 CD1 LEU A 24 -7.477 0.498 5.168 1.00 0.00 C ATOM 386 CD2 LEU A 24 -5.863 0.398 3.244 1.00 0.00 C ATOM 0 H LEU A 24 -7.079 -0.676 1.597 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.156 -0.766 3.613 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.979 1.459 1.867 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.084 1.742 3.197 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.845 2.172 3.976 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.622 0.542 5.843 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.312 1.048 5.603 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.767 -0.542 5.017 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.042 0.449 3.959 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.111 -0.646 3.051 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.563 0.878 2.313 1.00 0.00 H new ATOM 398 N ARG A 25 -9.979 -0.054 0.474 1.00 0.00 N ATOM 399 CA ARG A 25 -11.135 0.019 -0.497 1.00 0.00 C ATOM 400 C ARG A 25 -11.997 -1.258 -0.378 1.00 0.00 C ATOM 401 O ARG A 25 -13.206 -1.168 -0.302 1.00 0.00 O ATOM 402 CB ARG A 25 -10.587 0.144 -1.936 1.00 0.00 C ATOM 403 CG ARG A 25 -11.726 0.423 -2.932 1.00 0.00 C ATOM 404 CD ARG A 25 -12.341 -0.899 -3.415 1.00 0.00 C ATOM 405 NE ARG A 25 -12.594 -0.833 -4.886 1.00 0.00 N ATOM 406 CZ ARG A 25 -11.894 -1.572 -5.707 1.00 0.00 C ATOM 407 NH1 ARG A 25 -12.204 -2.836 -5.868 1.00 0.00 N ATOM 408 NH2 ARG A 25 -10.883 -1.048 -6.357 1.00 0.00 N ATOM 0 H ARG A 25 -9.064 0.073 0.042 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.750 0.888 -0.265 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.853 0.948 -1.982 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.071 -0.775 -2.215 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.492 1.037 -2.458 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.345 0.988 -3.783 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.669 -1.727 -3.189 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.274 -1.092 -2.885 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.315 -0.210 -5.251 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.988 -3.238 -5.354 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.661 -3.417 -6.507 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.644 -0.066 -6.222 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.336 -1.623 -6.998 1.00 0.00 H new ATOM 422 N LYS A 26 -11.376 -2.434 -0.340 1.00 0.00 N ATOM 423 CA LYS A 26 -12.148 -3.724 -0.197 1.00 0.00 C ATOM 424 C LYS A 26 -12.911 -3.712 1.142 1.00 0.00 C ATOM 425 O LYS A 26 -14.065 -4.103 1.201 1.00 0.00 O ATOM 426 CB LYS A 26 -11.187 -4.921 -0.229 1.00 0.00 C ATOM 427 CG LYS A 26 -10.720 -5.175 -1.667 1.00 0.00 C ATOM 428 CD LYS A 26 -9.493 -6.098 -1.660 1.00 0.00 C ATOM 429 CE LYS A 26 -8.441 -5.584 -2.653 1.00 0.00 C ATOM 430 NZ LYS A 26 -8.806 -5.992 -4.045 1.00 0.00 N ATOM 0 H LYS A 26 -10.364 -2.549 -0.403 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.853 -3.814 -1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.328 -4.726 0.413 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.684 -5.808 0.164 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.525 -5.629 -2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.473 -4.230 -2.151 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.067 -6.142 -0.658 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.790 -7.113 -1.925 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.371 -4.498 -2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.460 -5.982 -2.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.259 -5.428 -4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.591 -7.001 -4.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.822 -5.832 -4.199 1.00 0.00 H new ATOM 444 N LYS A 27 -12.278 -3.218 2.200 1.00 0.00 N ATOM 445 CA LYS A 27 -12.951 -3.109 3.543 1.00 0.00 C ATOM 446 C LYS A 27 -14.129 -2.112 3.429 1.00 0.00 C ATOM 447 O LYS A 27 -15.174 -2.319 4.016 1.00 0.00 O ATOM 448 CB LYS A 27 -11.923 -2.613 4.588 1.00 0.00 C ATOM 449 CG LYS A 27 -11.281 -3.797 5.339 1.00 0.00 C ATOM 450 CD LYS A 27 -10.788 -4.878 4.355 1.00 0.00 C ATOM 451 CE LYS A 27 -9.509 -5.540 4.884 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.559 -5.770 3.752 1.00 0.00 N ATOM 0 H LYS A 27 -11.314 -2.884 2.183 1.00 0.00 H new ATOM 0 HA LYS A 27 -13.332 -4.080 3.859 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -11.148 -2.029 4.092 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.414 -1.950 5.300 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.445 -3.440 5.940 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.006 -4.231 6.027 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.563 -5.631 4.214 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.597 -4.431 3.380 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.044 -4.906 5.639 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.750 -6.487 5.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.200 -6.745 3.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.052 -5.620 2.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.763 -5.105 3.826 1.00 0.00 H new ATOM 466 N LEU A 28 -13.967 -1.060 2.630 1.00 0.00 N ATOM 467 CA LEU A 28 -15.062 -0.053 2.400 1.00 0.00 C ATOM 468 C LEU A 28 -16.242 -0.736 1.669 1.00 0.00 C ATOM 469 O LEU A 28 -17.386 -0.449 1.952 1.00 0.00 O ATOM 470 CB LEU A 28 -14.507 1.097 1.539 1.00 0.00 C ATOM 471 CG LEU A 28 -15.540 2.223 1.407 1.00 0.00 C ATOM 472 CD1 LEU A 28 -15.389 3.202 2.574 1.00 0.00 C ATOM 473 CD2 LEU A 28 -15.314 2.962 0.083 1.00 0.00 C ATOM 0 H LEU A 28 -13.104 -0.862 2.123 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.414 0.341 3.353 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -13.593 1.486 1.988 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -14.242 0.722 0.550 1.00 0.00 H new ATOM 0 HG LEU A 28 -16.544 1.800 1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -16.125 4.000 2.477 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -15.548 2.674 3.514 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -14.386 3.629 2.563 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -16.046 3.764 -0.016 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -14.309 3.384 0.069 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -15.426 2.264 -0.747 1.00 0.00 H new ATOM 485 N GLN A 29 -15.956 -1.652 0.745 1.00 0.00 N ATOM 486 CA GLN A 29 -17.045 -2.392 -0.010 1.00 0.00 C ATOM 487 C GLN A 29 -17.977 -3.148 0.962 1.00 0.00 C ATOM 488 O GLN A 29 -19.150 -3.334 0.685 1.00 0.00 O ATOM 489 CB GLN A 29 -16.418 -3.402 -0.992 1.00 0.00 C ATOM 490 CG GLN A 29 -15.527 -2.676 -2.017 1.00 0.00 C ATOM 491 CD GLN A 29 -14.989 -3.661 -3.069 1.00 0.00 C ATOM 492 OE1 GLN A 29 -15.078 -3.401 -4.252 1.00 0.00 O ATOM 493 NE2 GLN A 29 -14.415 -4.779 -2.698 1.00 0.00 N ATOM 0 H GLN A 29 -15.007 -1.918 0.482 1.00 0.00 H new ATOM 0 HA GLN A 29 -17.629 -1.654 -0.560 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -15.827 -4.134 -0.442 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -17.205 -3.951 -1.510 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -16.098 -1.888 -2.508 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -14.694 -2.194 -1.505 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -14.335 -5.007 -1.707 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -14.048 -5.421 -3.400 1.00 0.00 H new ATOM 502 N ASP A 30 -17.452 -3.557 2.090 1.00 0.00 N ATOM 503 CA ASP A 30 -18.243 -4.285 3.129 1.00 0.00 C ATOM 504 C ASP A 30 -18.118 -3.505 4.471 1.00 0.00 C ATOM 505 O ASP A 30 -18.063 -2.284 4.454 1.00 0.00 O ATOM 506 CB ASP A 30 -17.682 -5.721 3.230 1.00 0.00 C ATOM 507 CG ASP A 30 -18.827 -6.710 3.479 1.00 0.00 C ATOM 508 OD1 ASP A 30 -19.220 -6.856 4.624 1.00 0.00 O ATOM 509 OD2 ASP A 30 -19.288 -7.304 2.520 1.00 0.00 O ATOM 0 H ASP A 30 -16.474 -3.411 2.341 1.00 0.00 H new ATOM 0 HA ASP A 30 -19.301 -4.349 2.876 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -17.158 -5.982 2.311 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -16.955 -5.781 4.040 1.00 0.00 H new ATOM 514 N VAL A 31 -18.076 -4.192 5.616 1.00 0.00 N ATOM 515 CA VAL A 31 -17.947 -3.527 6.976 1.00 0.00 C ATOM 516 C VAL A 31 -19.226 -2.744 7.321 1.00 0.00 C ATOM 517 O VAL A 31 -20.061 -3.209 8.077 1.00 0.00 O ATOM 518 CB VAL A 31 -16.673 -2.631 7.033 1.00 0.00 C ATOM 519 CG1 VAL A 31 -16.573 -1.924 8.393 1.00 0.00 C ATOM 520 CG2 VAL A 31 -15.425 -3.504 6.838 1.00 0.00 C ATOM 0 H VAL A 31 -18.127 -5.210 5.660 1.00 0.00 H new ATOM 0 HA VAL A 31 -17.829 -4.300 7.735 1.00 0.00 H new ATOM 0 HB VAL A 31 -16.739 -1.883 6.243 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -15.678 -1.303 8.415 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -17.453 -1.298 8.543 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -16.518 -2.669 9.187 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -14.533 -2.878 6.878 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -15.378 -4.253 7.628 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -15.476 -4.001 5.869 1.00 0.00 H new ATOM 530 N HIS A 32 -19.373 -1.582 6.759 1.00 0.00 N ATOM 531 CA HIS A 32 -20.591 -0.727 6.999 1.00 0.00 C ATOM 532 C HIS A 32 -21.717 -1.109 6.009 1.00 0.00 C ATOM 533 O HIS A 32 -22.884 -0.918 6.310 1.00 0.00 O ATOM 534 CB HIS A 32 -20.256 0.782 6.885 1.00 0.00 C ATOM 535 CG HIS A 32 -19.535 1.114 5.596 1.00 0.00 C ATOM 536 ND1 HIS A 32 -20.171 1.723 4.528 1.00 0.00 N ATOM 537 CD2 HIS A 32 -18.225 0.961 5.215 1.00 0.00 C ATOM 538 CE1 HIS A 32 -19.251 1.919 3.567 1.00 0.00 C ATOM 539 NE2 HIS A 32 -18.048 1.473 3.936 1.00 0.00 N ATOM 0 H HIS A 32 -18.689 -1.168 6.125 1.00 0.00 H new ATOM 0 HA HIS A 32 -20.936 -0.913 8.016 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -21.177 1.362 6.943 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -19.638 1.080 7.732 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -21.158 1.977 4.479 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -17.450 0.511 5.818 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -19.460 2.381 2.613 1.00 0.00 H new ATOM 547 N ASN A 33 -21.380 -1.666 4.847 1.00 0.00 N ATOM 548 CA ASN A 33 -22.432 -2.090 3.853 1.00 0.00 C ATOM 549 C ASN A 33 -23.199 -3.311 4.400 1.00 0.00 C ATOM 550 O ASN A 33 -24.411 -3.382 4.275 1.00 0.00 O ATOM 551 CB ASN A 33 -21.771 -2.468 2.519 1.00 0.00 C ATOM 552 CG ASN A 33 -21.359 -1.201 1.765 1.00 0.00 C ATOM 553 OD1 ASN A 33 -22.129 -0.661 0.999 1.00 0.00 O ATOM 554 ND2 ASN A 33 -20.171 -0.698 1.950 1.00 0.00 N ATOM 0 H ASN A 33 -20.420 -1.842 4.552 1.00 0.00 H new ATOM 0 HA ASN A 33 -23.122 -1.262 3.694 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -20.897 -3.094 2.700 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -22.463 -3.054 1.913 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -19.892 0.147 1.451 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -19.521 -1.149 2.593 1.00 0.00 H new ATOM 561 N PHE A 34 -22.498 -4.263 5.005 1.00 0.00 N ATOM 562 CA PHE A 34 -23.165 -5.486 5.571 1.00 0.00 C ATOM 563 C PHE A 34 -22.848 -5.593 7.075 1.00 0.00 C ATOM 564 O PHE A 34 -21.673 -5.617 7.427 1.00 0.00 O ATOM 565 CB PHE A 34 -22.662 -6.747 4.842 1.00 0.00 C ATOM 566 CG PHE A 34 -23.022 -6.681 3.372 1.00 0.00 C ATOM 567 CD1 PHE A 34 -22.173 -6.025 2.472 1.00 0.00 C ATOM 568 CD2 PHE A 34 -24.201 -7.277 2.912 1.00 0.00 C ATOM 569 CE1 PHE A 34 -22.502 -5.964 1.116 1.00 0.00 C ATOM 570 CE2 PHE A 34 -24.531 -7.216 1.553 1.00 0.00 C ATOM 571 CZ PHE A 34 -23.681 -6.560 0.656 1.00 0.00 C ATOM 572 OXT PHE A 34 -23.788 -5.645 7.850 1.00 0.00 O ATOM 0 H PHE A 34 -21.486 -4.237 5.128 1.00 0.00 H new ATOM 0 HA PHE A 34 -24.243 -5.404 5.431 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -21.581 -6.835 4.956 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -23.103 -7.636 5.292 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -21.262 -5.566 2.827 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -24.856 -7.784 3.605 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -21.847 -5.457 0.423 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -25.441 -7.675 1.197 1.00 0.00 H new ATOM 0 HZ PHE A 34 -23.935 -6.514 -0.393 1.00 0.00 H new TER 582 PHE A 34