USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 332 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 23 GLN : amide:sc= -0.148 K(o=-0.33,f=-1) USER MOD Set 1.2: A 27 THR OG1 : rot 82:sc= -0.18 USER MOD Single : A 1 VAL N :NH3+ 160:sc= -0.158 (180deg=-0.789) USER MOD Single : A 2 ASN : amide:sc= -0.0268 X(o=-0.027,f=-0.043) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc=-0.00887 X(o=-0.0089,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0131) USER MOD Single : A 12 THR OG1 : rot 60:sc= 0.126 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0109 USER MOD Single : A 17 ASN : amide:sc= -2.88 K(o=-2.9,f=-7.4!) USER MOD Single : A 20 GLN : amide:sc= -0.129 X(o=-0.13,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0249 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -12.443 0.944 -20.362 1.00 0.00 N ATOM 2 CA VAL A 1 -12.811 -0.447 -20.192 1.00 0.00 C ATOM 3 C VAL A 1 -14.275 -0.642 -20.561 1.00 0.00 C ATOM 4 O VAL A 1 -14.809 0.087 -21.393 1.00 0.00 O ATOM 5 CB VAL A 1 -12.556 -0.867 -18.747 1.00 0.00 C ATOM 6 CG1 VAL A 1 -13.309 0.069 -17.805 1.00 0.00 C ATOM 7 CG2 VAL A 1 -13.045 -2.298 -18.540 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.586 1.146 -19.809 1.00 0.00 H new ATOM 0 H2 VAL A 1 -12.259 1.134 -21.368 1.00 0.00 H new ATOM 0 H3 VAL A 1 -13.220 1.551 -20.031 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.205 -1.071 -20.850 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.488 -0.813 -18.536 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -13.127 -0.230 -16.773 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.961 1.091 -17.953 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -14.377 0.015 -18.016 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -12.863 -2.599 -17.508 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.113 -2.352 -18.751 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -12.508 -2.967 -19.213 1.00 0.00 H new ATOM 17 N ASN A 2 -14.911 -1.626 -19.935 1.00 0.00 N ATOM 18 CA ASN A 2 -16.303 -1.936 -20.208 1.00 0.00 C ATOM 19 C ASN A 2 -16.896 -2.741 -19.054 1.00 0.00 C ATOM 20 O ASN A 2 -17.815 -3.539 -19.238 1.00 0.00 O ATOM 21 CB ASN A 2 -16.439 -2.721 -21.514 1.00 0.00 C ATOM 22 CG ASN A 2 -17.820 -2.595 -22.129 1.00 0.00 C ATOM 23 OD1 ASN A 2 -18.252 -1.504 -22.502 1.00 0.00 O ATOM 24 ND2 ASN A 2 -18.526 -3.715 -22.236 1.00 0.00 N ATOM 0 H ASN A 2 -14.478 -2.224 -19.231 1.00 0.00 H new ATOM 0 HA ASN A 2 -16.849 -0.998 -20.310 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -15.694 -2.366 -22.226 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -16.224 -3.773 -21.326 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -19.463 -3.691 -22.639 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -18.132 -4.599 -21.915 1.00 0.00 H new ATOM 31 N TYR A 3 -16.342 -2.524 -17.862 1.00 0.00 N ATOM 32 CA TYR A 3 -16.777 -3.221 -16.653 1.00 0.00 C ATOM 33 C TYR A 3 -18.035 -2.577 -16.070 1.00 0.00 C ATOM 34 O TYR A 3 -19.039 -3.250 -15.827 1.00 0.00 O ATOM 35 CB TYR A 3 -15.652 -3.194 -15.613 1.00 0.00 C ATOM 36 CG TYR A 3 -14.266 -3.410 -16.194 1.00 0.00 C ATOM 37 CD1 TYR A 3 -13.740 -4.686 -16.340 1.00 0.00 C ATOM 38 CD2 TYR A 3 -13.481 -2.334 -16.588 1.00 0.00 C ATOM 39 CE1 TYR A 3 -12.477 -4.883 -16.862 1.00 0.00 C ATOM 40 CE2 TYR A 3 -12.216 -2.526 -17.111 1.00 0.00 C ATOM 41 CZ TYR A 3 -11.722 -3.802 -17.246 1.00 0.00 C ATOM 42 OH TYR A 3 -10.464 -4.002 -17.769 1.00 0.00 O ATOM 0 H TYR A 3 -15.581 -1.862 -17.708 1.00 0.00 H new ATOM 0 HA TYR A 3 -17.012 -4.252 -16.915 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -15.672 -2.234 -15.096 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -15.845 -3.963 -14.865 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -14.329 -5.540 -16.040 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -13.866 -1.330 -16.484 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -12.084 -5.883 -16.968 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.619 -1.678 -17.412 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.061 -3.137 -17.992 1.00 0.00 H new ATOM 52 N GLY A 4 -17.974 -1.262 -15.855 1.00 0.00 N ATOM 53 CA GLY A 4 -19.112 -0.539 -15.312 1.00 0.00 C ATOM 54 C GLY A 4 -19.106 -0.464 -13.794 1.00 0.00 C ATOM 55 O GLY A 4 -20.111 -0.090 -13.184 1.00 0.00 O ATOM 0 H GLY A 4 -17.155 -0.686 -16.048 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.119 0.472 -15.719 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.032 -1.022 -15.642 1.00 0.00 H new ATOM 59 N ASN A 5 -17.979 -0.824 -13.170 1.00 0.00 N ATOM 60 CA ASN A 5 -17.871 -0.787 -11.713 1.00 0.00 C ATOM 61 C ASN A 5 -16.412 -0.814 -11.268 1.00 0.00 C ATOM 62 O ASN A 5 -16.057 -1.471 -10.287 1.00 0.00 O ATOM 63 CB ASN A 5 -18.610 -1.971 -11.102 1.00 0.00 C ATOM 64 CG ASN A 5 -19.218 -1.637 -9.757 1.00 0.00 C ATOM 65 OD1 ASN A 5 -18.771 -2.128 -8.723 1.00 0.00 O ATOM 66 ND2 ASN A 5 -20.247 -0.796 -9.763 1.00 0.00 N ATOM 0 H ASN A 5 -17.136 -1.142 -13.649 1.00 0.00 H new ATOM 0 HA ASN A 5 -18.322 0.143 -11.368 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -19.397 -2.296 -11.783 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -17.920 -2.808 -10.989 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -20.697 -0.535 -8.886 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -20.586 -0.411 -10.645 1.00 0.00 H new ATOM 73 N GLY A 6 -15.572 -0.099 -12.004 1.00 0.00 N ATOM 74 CA GLY A 6 -14.155 -0.053 -11.687 1.00 0.00 C ATOM 75 C GLY A 6 -13.293 -0.309 -12.908 1.00 0.00 C ATOM 76 O GLY A 6 -12.941 -1.457 -13.196 1.00 0.00 O ATOM 0 H GLY A 6 -15.846 0.452 -12.817 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -13.909 0.922 -11.267 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -13.930 -0.796 -10.922 1.00 0.00 H new ATOM 80 N VAL A 7 -12.956 0.751 -13.625 1.00 0.00 N ATOM 81 CA VAL A 7 -12.141 0.631 -14.825 1.00 0.00 C ATOM 82 C VAL A 7 -10.659 0.676 -14.487 1.00 0.00 C ATOM 83 O VAL A 7 -9.833 0.133 -15.216 1.00 0.00 O ATOM 84 CB VAL A 7 -12.458 1.753 -15.826 1.00 0.00 C ATOM 85 CG1 VAL A 7 -13.861 1.603 -16.389 1.00 0.00 C ATOM 86 CG2 VAL A 7 -12.284 3.116 -15.166 1.00 0.00 C ATOM 0 H VAL A 7 -13.234 1.706 -13.397 1.00 0.00 H new ATOM 0 HA VAL A 7 -12.379 -0.332 -15.277 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.756 1.677 -16.657 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -14.058 2.410 -17.094 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -13.947 0.645 -16.901 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -14.586 1.646 -15.576 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.512 3.901 -15.887 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.960 3.197 -14.315 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.255 3.226 -14.823 1.00 0.00 H new ATOM 96 N SER A 8 -10.325 1.324 -13.378 1.00 0.00 N ATOM 97 CA SER A 8 -8.931 1.436 -12.940 1.00 0.00 C ATOM 98 C SER A 8 -8.603 0.352 -11.916 1.00 0.00 C ATOM 99 O SER A 8 -8.484 0.625 -10.723 1.00 0.00 O ATOM 100 CB SER A 8 -8.681 2.818 -12.339 1.00 0.00 C ATOM 101 OG SER A 8 -8.207 3.719 -13.324 1.00 0.00 O ATOM 0 H SER A 8 -10.997 1.782 -12.762 1.00 0.00 H new ATOM 0 HA SER A 8 -8.283 1.302 -13.806 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.603 3.202 -11.903 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.954 2.741 -11.530 1.00 0.00 H new ATOM 0 HG SER A 8 -8.055 4.598 -12.918 1.00 0.00 H new ATOM 107 N CYS A 9 -8.461 -0.881 -12.399 1.00 0.00 N ATOM 108 CA CYS A 9 -8.144 -2.014 -11.535 1.00 0.00 C ATOM 109 C CYS A 9 -7.962 -3.280 -12.359 1.00 0.00 C ATOM 110 O CYS A 9 -8.792 -3.609 -13.211 1.00 0.00 O ATOM 111 CB CYS A 9 -9.232 -2.228 -10.478 1.00 0.00 C ATOM 112 SG CYS A 9 -8.802 -1.588 -8.823 1.00 0.00 S ATOM 0 H CYS A 9 -8.561 -1.120 -13.386 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.209 -1.788 -11.022 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.150 -1.746 -10.815 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -9.442 -3.295 -10.400 1.00 0.00 H new ATOM 117 N SER A 10 -6.872 -3.991 -12.099 1.00 0.00 N ATOM 118 CA SER A 10 -6.588 -5.221 -12.813 1.00 0.00 C ATOM 119 C SER A 10 -7.459 -6.351 -12.278 1.00 0.00 C ATOM 120 O SER A 10 -7.017 -7.161 -11.465 1.00 0.00 O ATOM 121 CB SER A 10 -5.106 -5.580 -12.693 1.00 0.00 C ATOM 122 OG SER A 10 -4.356 -5.007 -13.753 1.00 0.00 O ATOM 0 H SER A 10 -6.174 -3.735 -11.400 1.00 0.00 H new ATOM 0 HA SER A 10 -6.819 -5.074 -13.868 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.719 -5.227 -11.737 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.989 -6.664 -12.704 1.00 0.00 H new ATOM 0 HG SER A 10 -3.412 -5.249 -13.654 1.00 0.00 H new ATOM 128 N LYS A 11 -8.713 -6.370 -12.724 1.00 0.00 N ATOM 129 CA LYS A 11 -9.691 -7.373 -12.302 1.00 0.00 C ATOM 130 C LYS A 11 -9.731 -7.564 -10.774 1.00 0.00 C ATOM 131 O LYS A 11 -10.189 -8.601 -10.282 1.00 0.00 O ATOM 132 CB LYS A 11 -9.364 -8.695 -12.997 1.00 0.00 C ATOM 133 CG LYS A 11 -9.132 -8.547 -14.501 1.00 0.00 C ATOM 134 CD LYS A 11 -10.441 -8.482 -15.264 1.00 0.00 C ATOM 135 CE LYS A 11 -10.656 -9.724 -16.109 1.00 0.00 C ATOM 136 NZ LYS A 11 -9.736 -9.765 -17.279 1.00 0.00 N ATOM 0 H LYS A 11 -9.081 -5.690 -13.389 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.682 -7.022 -12.590 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.474 -9.127 -12.540 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.181 -9.397 -12.830 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.553 -7.644 -14.693 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.541 -9.388 -14.863 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.267 -8.371 -14.562 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.446 -7.600 -15.904 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.503 -10.612 -15.495 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.688 -9.752 -16.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.024 -10.532 -17.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.777 -8.857 -17.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.764 -9.935 -16.950 1.00 0.00 H new ATOM 150 N THR A 12 -9.238 -6.567 -10.035 1.00 0.00 N ATOM 151 CA THR A 12 -9.233 -6.621 -8.576 1.00 0.00 C ATOM 152 C THR A 12 -10.475 -5.972 -7.925 1.00 0.00 C ATOM 153 O THR A 12 -10.838 -6.308 -6.799 1.00 0.00 O ATOM 154 CB THR A 12 -7.944 -6.004 -8.029 1.00 0.00 C ATOM 155 OG1 THR A 12 -7.693 -4.751 -8.631 1.00 0.00 O ATOM 156 CG2 THR A 12 -6.719 -6.864 -8.258 1.00 0.00 C ATOM 0 H THR A 12 -8.838 -5.714 -10.426 1.00 0.00 H new ATOM 0 HA THR A 12 -9.276 -7.676 -8.306 1.00 0.00 H new ATOM 0 HB THR A 12 -8.110 -5.907 -6.956 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.441 -4.145 -8.449 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.842 -6.365 -7.845 1.00 0.00 H new ATOM 0 HG22 THR A 12 -6.854 -7.827 -7.766 1.00 0.00 H new ATOM 0 HG23 THR A 12 -6.578 -7.019 -9.328 1.00 0.00 H new ATOM 164 N LYS A 13 -11.106 -5.042 -8.637 1.00 0.00 N ATOM 165 CA LYS A 13 -12.279 -4.311 -8.131 1.00 0.00 C ATOM 166 C LYS A 13 -11.870 -3.166 -7.190 1.00 0.00 C ATOM 167 O LYS A 13 -12.708 -2.361 -6.779 1.00 0.00 O ATOM 168 CB LYS A 13 -13.260 -5.242 -7.403 1.00 0.00 C ATOM 169 CG LYS A 13 -13.527 -6.555 -8.124 1.00 0.00 C ATOM 170 CD LYS A 13 -15.009 -6.914 -8.108 1.00 0.00 C ATOM 171 CE LYS A 13 -15.399 -7.716 -9.340 1.00 0.00 C ATOM 172 NZ LYS A 13 -15.503 -9.173 -9.046 1.00 0.00 N ATOM 0 H LYS A 13 -10.825 -4.770 -9.579 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.778 -3.890 -9.004 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.868 -5.459 -6.410 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -14.206 -4.718 -7.264 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.181 -6.481 -9.155 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.954 -7.353 -7.652 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.236 -7.490 -7.211 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.605 -6.003 -8.061 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -16.354 -7.354 -9.721 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.661 -7.556 -10.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.771 -9.684 -9.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.585 -9.525 -8.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.226 -9.329 -8.315 1.00 0.00 H new ATOM 186 N CYS A 14 -10.584 -3.079 -6.860 1.00 0.00 N ATOM 187 CA CYS A 14 -10.096 -2.012 -5.984 1.00 0.00 C ATOM 188 C CYS A 14 -10.600 -2.188 -4.552 1.00 0.00 C ATOM 189 O CYS A 14 -9.834 -2.521 -3.648 1.00 0.00 O ATOM 190 CB CYS A 14 -10.562 -0.658 -6.505 1.00 0.00 C ATOM 191 SG CYS A 14 -10.397 -0.439 -8.311 1.00 0.00 S ATOM 0 H CYS A 14 -9.865 -3.727 -7.181 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.007 -2.062 -5.980 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -11.607 -0.518 -6.229 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.992 0.125 -6.004 1.00 0.00 H new ATOM 196 N SER A 15 -11.901 -1.972 -4.355 1.00 0.00 N ATOM 197 CA SER A 15 -12.507 -2.118 -3.036 1.00 0.00 C ATOM 198 C SER A 15 -12.273 -3.524 -2.486 1.00 0.00 C ATOM 199 O SER A 15 -11.472 -4.282 -3.027 1.00 0.00 O ATOM 200 CB SER A 15 -14.008 -1.822 -3.101 1.00 0.00 C ATOM 201 OG SER A 15 -14.270 -0.696 -3.922 1.00 0.00 O ATOM 0 H SER A 15 -12.551 -1.696 -5.091 1.00 0.00 H new ATOM 0 HA SER A 15 -12.036 -1.400 -2.364 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.537 -2.692 -3.491 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.390 -1.641 -2.096 1.00 0.00 H new ATOM 0 HG SER A 15 -15.235 -0.528 -3.949 1.00 0.00 H new ATOM 207 N VAL A 16 -12.986 -3.864 -1.418 1.00 0.00 N ATOM 208 CA VAL A 16 -12.874 -5.179 -0.789 1.00 0.00 C ATOM 209 C VAL A 16 -11.662 -5.236 0.131 1.00 0.00 C ATOM 210 O VAL A 16 -11.801 -5.285 1.354 1.00 0.00 O ATOM 211 CB VAL A 16 -12.800 -6.336 -1.817 1.00 0.00 C ATOM 212 CG1 VAL A 16 -12.934 -7.679 -1.114 1.00 0.00 C ATOM 213 CG2 VAL A 16 -13.875 -6.181 -2.882 1.00 0.00 C ATOM 0 H VAL A 16 -13.655 -3.241 -0.964 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.786 -5.316 -0.207 1.00 0.00 H new ATOM 0 HB VAL A 16 -11.828 -6.297 -2.308 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.880 -8.482 -1.849 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.126 -7.794 -0.392 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -13.892 -7.725 -0.597 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -13.804 -7.004 -3.593 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -14.858 -6.192 -2.411 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -13.734 -5.236 -3.406 1.00 0.00 H new ATOM 223 N ASN A 17 -10.473 -5.239 -0.466 1.00 0.00 N ATOM 224 CA ASN A 17 -9.226 -5.299 0.295 1.00 0.00 C ATOM 225 C ASN A 17 -8.019 -5.454 -0.631 1.00 0.00 C ATOM 226 O ASN A 17 -6.932 -4.949 -0.346 1.00 0.00 O ATOM 227 CB ASN A 17 -9.257 -6.465 1.294 1.00 0.00 C ATOM 228 CG ASN A 17 -9.819 -7.735 0.689 1.00 0.00 C ATOM 229 OD1 ASN A 17 -9.428 -8.146 -0.405 1.00 0.00 O ATOM 230 ND2 ASN A 17 -10.748 -8.366 1.398 1.00 0.00 N ATOM 0 H ASN A 17 -10.346 -5.200 -1.477 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.130 -4.360 0.840 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.247 -6.655 1.656 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -9.857 -6.182 2.159 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.166 -9.225 1.041 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -11.043 -7.992 2.300 1.00 0.00 H new ATOM 237 N TRP A 18 -8.220 -6.163 -1.742 1.00 0.00 N ATOM 238 CA TRP A 18 -7.155 -6.418 -2.716 1.00 0.00 C ATOM 239 C TRP A 18 -6.250 -5.194 -2.917 1.00 0.00 C ATOM 240 O TRP A 18 -5.049 -5.334 -3.139 1.00 0.00 O ATOM 241 CB TRP A 18 -7.756 -6.856 -4.063 1.00 0.00 C ATOM 242 CG TRP A 18 -7.001 -7.984 -4.709 1.00 0.00 C ATOM 243 CD1 TRP A 18 -5.670 -8.022 -4.970 1.00 0.00 C ATOM 244 CD2 TRP A 18 -7.530 -9.239 -5.156 1.00 0.00 C ATOM 245 NE1 TRP A 18 -5.336 -9.221 -5.534 1.00 0.00 N ATOM 246 CE2 TRP A 18 -6.462 -9.981 -5.664 1.00 0.00 C ATOM 247 CE3 TRP A 18 -8.802 -9.802 -5.168 1.00 0.00 C ATOM 248 CZ2 TRP A 18 -6.623 -11.259 -6.180 1.00 0.00 C ATOM 249 CZ3 TRP A 18 -8.964 -11.070 -5.680 1.00 0.00 C ATOM 250 CH2 TRP A 18 -7.880 -11.786 -6.182 1.00 0.00 C ATOM 0 H TRP A 18 -9.119 -6.575 -1.992 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.537 -7.222 -2.316 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -8.791 -7.161 -3.910 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -7.772 -6.003 -4.741 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.976 -7.221 -4.762 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.396 -9.503 -5.813 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -9.649 -9.254 -4.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.782 -11.816 -6.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -9.947 -11.516 -5.692 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.038 -12.777 -6.580 1.00 0.00 H new ATOM 261 N GLY A 19 -6.830 -3.996 -2.830 1.00 0.00 N ATOM 262 CA GLY A 19 -6.052 -2.777 -3.017 1.00 0.00 C ATOM 263 C GLY A 19 -5.028 -2.535 -1.919 1.00 0.00 C ATOM 264 O GLY A 19 -3.884 -2.165 -2.193 1.00 0.00 O ATOM 0 H GLY A 19 -7.820 -3.847 -2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.538 -2.827 -3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.731 -1.926 -3.063 1.00 0.00 H new ATOM 268 N GLN A 20 -5.445 -2.725 -0.671 1.00 0.00 N ATOM 269 CA GLN A 20 -4.567 -2.508 0.475 1.00 0.00 C ATOM 270 C GLN A 20 -3.377 -3.462 0.448 1.00 0.00 C ATOM 271 O GLN A 20 -2.258 -3.088 0.801 1.00 0.00 O ATOM 272 CB GLN A 20 -5.353 -2.687 1.776 1.00 0.00 C ATOM 273 CG GLN A 20 -4.592 -2.253 3.019 1.00 0.00 C ATOM 274 CD GLN A 20 -5.195 -2.817 4.292 1.00 0.00 C ATOM 275 OE1 GLN A 20 -5.587 -2.072 5.191 1.00 0.00 O ATOM 276 NE2 GLN A 20 -5.277 -4.140 4.372 1.00 0.00 N ATOM 0 H GLN A 20 -6.387 -3.029 -0.427 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.184 -1.489 0.421 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -6.279 -2.116 1.711 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.631 -3.736 1.880 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.554 -2.576 2.938 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.584 -1.164 3.075 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.940 -4.719 3.603 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.677 -4.577 5.202 1.00 0.00 H new ATOM 285 N ALA A 21 -3.623 -4.696 0.033 1.00 0.00 N ATOM 286 CA ALA A 21 -2.573 -5.709 -0.038 1.00 0.00 C ATOM 287 C ALA A 21 -1.547 -5.377 -1.114 1.00 0.00 C ATOM 288 O ALA A 21 -0.346 -5.369 -0.853 1.00 0.00 O ATOM 289 CB ALA A 21 -3.187 -7.078 -0.286 1.00 0.00 C ATOM 0 H ALA A 21 -4.543 -5.024 -0.261 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.050 -5.722 0.918 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.397 -7.827 -0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.868 -7.324 0.529 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.737 -7.065 -1.227 1.00 0.00 H new ATOM 295 N PHE A 22 -2.016 -5.100 -2.326 1.00 0.00 N ATOM 296 CA PHE A 22 -1.113 -4.811 -3.433 1.00 0.00 C ATOM 297 C PHE A 22 -0.112 -3.723 -3.117 1.00 0.00 C ATOM 298 O PHE A 22 1.031 -3.832 -3.539 1.00 0.00 O ATOM 299 CB PHE A 22 -1.859 -4.395 -4.710 1.00 0.00 C ATOM 300 CG PHE A 22 -0.967 -4.329 -5.923 1.00 0.00 C ATOM 301 CD1 PHE A 22 -0.126 -5.361 -6.235 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.946 -3.214 -6.711 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.716 -5.275 -7.307 1.00 0.00 C ATOM 304 CE2 PHE A 22 -0.117 -3.127 -7.787 1.00 0.00 C ATOM 305 CZ PHE A 22 0.719 -4.154 -8.088 1.00 0.00 C ATOM 0 H PHE A 22 -3.007 -5.070 -2.565 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.587 -5.752 -3.596 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.666 -5.103 -4.899 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.320 -3.420 -4.553 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.128 -6.254 -5.627 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.599 -2.386 -6.476 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.381 -6.095 -7.538 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.124 -2.240 -8.403 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.381 -4.085 -8.938 1.00 0.00 H new ATOM 315 N GLN A 23 -0.551 -2.645 -2.450 1.00 0.00 N ATOM 316 CA GLN A 23 0.346 -1.524 -2.158 1.00 0.00 C ATOM 317 C GLN A 23 1.452 -1.942 -1.190 1.00 0.00 C ATOM 318 O GLN A 23 2.615 -1.575 -1.362 1.00 0.00 O ATOM 319 CB GLN A 23 -0.432 -0.331 -1.570 1.00 0.00 C ATOM 320 CG GLN A 23 0.323 0.992 -1.626 1.00 0.00 C ATOM 321 CD GLN A 23 0.603 1.581 -0.251 1.00 0.00 C ATOM 322 OE1 GLN A 23 -0.172 1.396 0.687 1.00 0.00 O ATOM 323 NE2 GLN A 23 1.714 2.303 -0.127 1.00 0.00 N ATOM 0 H GLN A 23 -1.505 -2.529 -2.109 1.00 0.00 H new ATOM 0 HA GLN A 23 0.800 -1.218 -3.100 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.373 -0.223 -2.109 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.683 -0.550 -0.532 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.267 0.842 -2.149 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.255 1.708 -2.210 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.330 2.433 -0.929 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.949 2.727 0.770 1.00 0.00 H new ATOM 332 N GLU A 24 1.084 -2.711 -0.175 1.00 0.00 N ATOM 333 CA GLU A 24 2.049 -3.184 0.809 1.00 0.00 C ATOM 334 C GLU A 24 2.973 -4.222 0.182 1.00 0.00 C ATOM 335 O GLU A 24 4.129 -4.368 0.574 1.00 0.00 O ATOM 336 CB GLU A 24 1.325 -3.796 2.010 1.00 0.00 C ATOM 337 CG GLU A 24 2.127 -3.742 3.298 1.00 0.00 C ATOM 338 CD GLU A 24 3.379 -4.594 3.243 1.00 0.00 C ATOM 339 OE1 GLU A 24 3.347 -5.657 2.590 1.00 0.00 O ATOM 340 OE2 GLU A 24 4.394 -4.197 3.856 1.00 0.00 O ATOM 0 H GLU A 24 0.126 -3.021 -0.011 1.00 0.00 H new ATOM 0 HA GLU A 24 2.643 -2.335 1.148 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.380 -3.273 2.158 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.083 -4.835 1.786 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.404 -2.709 3.505 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.501 -4.076 4.125 1.00 0.00 H new ATOM 347 N ARG A 25 2.440 -4.947 -0.792 1.00 0.00 N ATOM 348 CA ARG A 25 3.185 -5.985 -1.483 1.00 0.00 C ATOM 349 C ARG A 25 4.107 -5.397 -2.549 1.00 0.00 C ATOM 350 O ARG A 25 5.304 -5.674 -2.574 1.00 0.00 O ATOM 351 CB ARG A 25 2.196 -6.962 -2.130 1.00 0.00 C ATOM 352 CG ARG A 25 2.527 -8.420 -1.852 1.00 0.00 C ATOM 353 CD ARG A 25 1.871 -9.357 -2.859 1.00 0.00 C ATOM 354 NE ARG A 25 2.615 -10.610 -3.010 1.00 0.00 N ATOM 355 CZ ARG A 25 2.168 -11.658 -3.698 1.00 0.00 C ATOM 356 NH1 ARG A 25 0.985 -11.613 -4.295 1.00 0.00 N ATOM 357 NH2 ARG A 25 2.907 -12.757 -3.791 1.00 0.00 N ATOM 0 H ARG A 25 1.482 -4.831 -1.123 1.00 0.00 H new ATOM 0 HA ARG A 25 3.809 -6.506 -0.757 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.192 -6.748 -1.764 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.185 -6.798 -3.207 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.608 -8.558 -1.879 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.198 -8.681 -0.846 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.852 -9.577 -2.539 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.801 -8.858 -3.826 1.00 0.00 H new ATOM 0 HE ARG A 25 3.528 -10.683 -2.562 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.412 -10.772 -4.229 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.648 -12.419 -4.821 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.818 -12.799 -3.335 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.563 -13.560 -4.319 1.00 0.00 H new ATOM 371 N TYR A 26 3.526 -4.603 -3.440 1.00 0.00 N ATOM 372 CA TYR A 26 4.263 -3.995 -4.550 1.00 0.00 C ATOM 373 C TYR A 26 5.203 -2.887 -4.104 1.00 0.00 C ATOM 374 O TYR A 26 6.399 -2.934 -4.391 1.00 0.00 O ATOM 375 CB TYR A 26 3.247 -3.496 -5.565 1.00 0.00 C ATOM 376 CG TYR A 26 2.916 -1.998 -5.567 1.00 0.00 C ATOM 377 CD1 TYR A 26 3.819 -1.062 -6.007 1.00 0.00 C ATOM 378 CD2 TYR A 26 1.661 -1.538 -5.193 1.00 0.00 C ATOM 379 CE1 TYR A 26 3.482 0.273 -6.048 1.00 0.00 C ATOM 380 CE2 TYR A 26 1.317 -0.229 -5.252 1.00 0.00 C ATOM 381 CZ TYR A 26 2.228 0.681 -5.668 1.00 0.00 C ATOM 382 OH TYR A 26 1.877 2.008 -5.733 1.00 0.00 O ATOM 0 H TYR A 26 2.535 -4.361 -3.417 1.00 0.00 H new ATOM 0 HA TYR A 26 4.911 -4.747 -5.000 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.608 -3.761 -6.559 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.318 -4.044 -5.407 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.803 -1.375 -6.324 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.930 -2.251 -4.841 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.207 1.001 -6.380 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.323 0.086 -4.969 1.00 0.00 H new ATOM 0 HH TYR A 26 0.952 2.117 -5.427 1.00 0.00 H new ATOM 392 N THR A 27 4.667 -1.890 -3.416 1.00 0.00 N ATOM 393 CA THR A 27 5.489 -0.787 -2.945 1.00 0.00 C ATOM 394 C THR A 27 6.641 -1.297 -2.094 1.00 0.00 C ATOM 395 O THR A 27 7.727 -0.727 -2.105 1.00 0.00 O ATOM 396 CB THR A 27 4.648 0.213 -2.155 1.00 0.00 C ATOM 397 OG1 THR A 27 3.371 0.367 -2.743 1.00 0.00 O ATOM 398 CG2 THR A 27 5.290 1.579 -2.073 1.00 0.00 C ATOM 0 H THR A 27 3.678 -1.822 -3.174 1.00 0.00 H new ATOM 0 HA THR A 27 5.903 -0.279 -3.816 1.00 0.00 H new ATOM 0 HB THR A 27 4.565 -0.197 -1.148 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.784 -0.360 -2.446 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.648 2.249 -1.500 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.259 1.497 -1.581 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.426 1.978 -3.078 1.00 0.00 H new ATOM 406 N ALA A 28 6.414 -2.387 -1.379 1.00 0.00 N ATOM 407 CA ALA A 28 7.460 -2.963 -0.551 1.00 0.00 C ATOM 408 C ALA A 28 8.532 -3.612 -1.413 1.00 0.00 C ATOM 409 O ALA A 28 9.706 -3.610 -1.051 1.00 0.00 O ATOM 410 CB ALA A 28 6.878 -3.973 0.430 1.00 0.00 C ATOM 0 H ALA A 28 5.525 -2.886 -1.355 1.00 0.00 H new ATOM 0 HA ALA A 28 7.921 -2.158 0.021 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.679 -4.391 1.039 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.152 -3.477 1.075 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.386 -4.774 -0.122 1.00 0.00 H new ATOM 416 N GLY A 29 8.120 -4.161 -2.554 1.00 0.00 N ATOM 417 CA GLY A 29 9.060 -4.813 -3.455 1.00 0.00 C ATOM 418 C GLY A 29 9.777 -3.829 -4.364 1.00 0.00 C ATOM 419 O GLY A 29 10.982 -3.948 -4.588 1.00 0.00 O ATOM 0 H GLY A 29 7.151 -4.166 -2.872 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.796 -5.364 -2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.527 -5.543 -4.064 1.00 0.00 H new ATOM 423 N ILE A 30 9.030 -2.866 -4.904 1.00 0.00 N ATOM 424 CA ILE A 30 9.603 -1.872 -5.809 1.00 0.00 C ATOM 425 C ILE A 30 10.548 -0.932 -5.058 1.00 0.00 C ATOM 426 O ILE A 30 11.584 -0.511 -5.574 1.00 0.00 O ATOM 427 CB ILE A 30 8.501 -1.049 -6.511 1.00 0.00 C ATOM 428 CG1 ILE A 30 9.111 -0.123 -7.564 1.00 0.00 C ATOM 429 CG2 ILE A 30 7.694 -0.251 -5.498 1.00 0.00 C ATOM 430 CD1 ILE A 30 9.382 -0.808 -8.887 1.00 0.00 C ATOM 0 H ILE A 30 8.031 -2.754 -4.731 1.00 0.00 H new ATOM 0 HA ILE A 30 10.168 -2.413 -6.568 1.00 0.00 H new ATOM 0 HB ILE A 30 7.825 -1.742 -7.012 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.438 0.718 -7.731 1.00 0.00 H new ATOM 0 HG13 ILE A 30 10.044 0.287 -7.179 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.924 0.321 -6.016 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.225 -0.933 -4.789 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.354 0.431 -4.963 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.814 -0.092 -9.586 1.00 0.00 H new ATOM 0 HD12 ILE A 30 10.079 -1.632 -8.734 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.448 -1.194 -9.295 1.00 0.00 H new ATOM 442 N ASN A 31 10.198 -0.615 -3.821 1.00 0.00 N ATOM 443 CA ASN A 31 11.031 0.256 -3.006 1.00 0.00 C ATOM 444 C ASN A 31 12.227 -0.522 -2.471 1.00 0.00 C ATOM 445 O ASN A 31 13.341 -0.006 -2.403 1.00 0.00 O ATOM 446 CB ASN A 31 10.225 0.847 -1.846 1.00 0.00 C ATOM 447 CG ASN A 31 10.787 2.174 -1.376 1.00 0.00 C ATOM 448 OD1 ASN A 31 11.963 2.468 -1.580 1.00 0.00 O ATOM 449 ND2 ASN A 31 9.939 2.988 -0.757 1.00 0.00 N ATOM 0 H ASN A 31 9.349 -0.945 -3.362 1.00 0.00 H new ATOM 0 HA ASN A 31 11.387 1.077 -3.628 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.189 0.983 -2.157 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.218 0.142 -1.014 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.255 3.900 -0.429 1.00 0.00 H new ATOM 0 HD22 ASN A 31 8.971 2.701 -0.610 1.00 0.00 H new ATOM 456 N SER A 32 11.994 -1.779 -2.110 1.00 0.00 N ATOM 457 CA SER A 32 13.058 -2.632 -1.593 1.00 0.00 C ATOM 458 C SER A 32 14.096 -2.929 -2.669 1.00 0.00 C ATOM 459 O SER A 32 15.278 -3.099 -2.372 1.00 0.00 O ATOM 460 CB SER A 32 12.483 -3.944 -1.046 1.00 0.00 C ATOM 461 OG SER A 32 13.510 -4.787 -0.559 1.00 0.00 O ATOM 0 H SER A 32 11.080 -2.229 -2.166 1.00 0.00 H new ATOM 0 HA SER A 32 13.547 -2.094 -0.781 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.775 -3.729 -0.246 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.929 -4.457 -1.832 1.00 0.00 H new ATOM 0 HG SER A 32 13.117 -5.616 -0.215 1.00 0.00 H new ATOM 467 N PHE A 33 13.653 -2.974 -3.920 1.00 0.00 N ATOM 468 CA PHE A 33 14.553 -3.247 -5.037 1.00 0.00 C ATOM 469 C PHE A 33 15.647 -2.187 -5.087 1.00 0.00 C ATOM 470 O PHE A 33 16.815 -2.491 -5.323 1.00 0.00 O ATOM 471 CB PHE A 33 13.755 -3.292 -6.352 1.00 0.00 C ATOM 472 CG PHE A 33 14.315 -2.460 -7.486 1.00 0.00 C ATOM 473 CD1 PHE A 33 15.490 -2.816 -8.117 1.00 0.00 C ATOM 474 CD2 PHE A 33 13.652 -1.329 -7.919 1.00 0.00 C ATOM 475 CE1 PHE A 33 15.988 -2.054 -9.158 1.00 0.00 C ATOM 476 CE2 PHE A 33 14.144 -0.567 -8.952 1.00 0.00 C ATOM 477 CZ PHE A 33 15.312 -0.929 -9.573 1.00 0.00 C ATOM 0 H PHE A 33 12.680 -2.826 -4.187 1.00 0.00 H new ATOM 0 HA PHE A 33 15.028 -4.218 -4.898 1.00 0.00 H new ATOM 0 HB2 PHE A 33 13.692 -4.329 -6.683 1.00 0.00 H new ATOM 0 HB3 PHE A 33 12.737 -2.960 -6.150 1.00 0.00 H new ATOM 0 HD1 PHE A 33 16.025 -3.697 -7.795 1.00 0.00 H new ATOM 0 HD2 PHE A 33 12.730 -1.038 -7.437 1.00 0.00 H new ATOM 0 HE1 PHE A 33 16.908 -2.342 -9.646 1.00 0.00 H new ATOM 0 HE2 PHE A 33 13.611 0.316 -9.274 1.00 0.00 H new ATOM 0 HZ PHE A 33 15.700 -0.333 -10.386 1.00 0.00 H new ATOM 487 N VAL A 34 15.251 -0.943 -4.845 1.00 0.00 N ATOM 488 CA VAL A 34 16.190 0.180 -4.844 1.00 0.00 C ATOM 489 C VAL A 34 17.190 0.068 -3.705 1.00 0.00 C ATOM 490 O VAL A 34 18.395 -0.035 -3.930 1.00 0.00 O ATOM 491 CB VAL A 34 15.450 1.524 -4.728 1.00 0.00 C ATOM 492 CG1 VAL A 34 16.367 2.658 -5.146 1.00 0.00 C ATOM 493 CG2 VAL A 34 14.171 1.513 -5.559 1.00 0.00 C ATOM 0 H VAL A 34 14.285 -0.683 -4.646 1.00 0.00 H new ATOM 0 HA VAL A 34 16.725 0.142 -5.793 1.00 0.00 H new ATOM 0 HB VAL A 34 15.163 1.679 -3.688 1.00 0.00 H new ATOM 0 HG11 VAL A 34 15.836 3.606 -5.061 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.244 2.674 -4.499 1.00 0.00 H new ATOM 0 HG13 VAL A 34 16.681 2.510 -6.179 1.00 0.00 H new ATOM 0 HG21 VAL A 34 13.665 2.474 -5.461 1.00 0.00 H new ATOM 0 HG22 VAL A 34 14.419 1.338 -6.606 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.514 0.719 -5.205 1.00 0.00 H new ATOM 503 N SER A 35 16.689 0.090 -2.486 1.00 0.00 N ATOM 504 CA SER A 35 17.553 -0.011 -1.318 1.00 0.00 C ATOM 505 C SER A 35 18.412 -1.266 -1.396 1.00 0.00 C ATOM 506 O SER A 35 19.568 -1.266 -0.970 1.00 0.00 O ATOM 507 CB SER A 35 16.728 -0.030 -0.035 1.00 0.00 C ATOM 508 OG SER A 35 15.600 0.825 -0.132 1.00 0.00 O ATOM 0 H SER A 35 15.695 0.176 -2.275 1.00 0.00 H new ATOM 0 HA SER A 35 18.203 0.864 -1.304 1.00 0.00 H new ATOM 0 HB2 SER A 35 16.398 -1.048 0.172 1.00 0.00 H new ATOM 0 HB3 SER A 35 17.350 0.280 0.804 1.00 0.00 H new ATOM 0 HG SER A 35 15.090 0.790 0.704 1.00 0.00 H new ATOM 514 N GLY A 36 17.847 -2.332 -1.959 1.00 0.00 N ATOM 515 CA GLY A 36 18.586 -3.574 -2.098 1.00 0.00 C ATOM 516 C GLY A 36 19.784 -3.402 -3.007 1.00 0.00 C ATOM 517 O GLY A 36 20.889 -3.840 -2.685 1.00 0.00 O ATOM 0 H GLY A 36 16.893 -2.357 -2.320 1.00 0.00 H new ATOM 0 HA2 GLY A 36 18.917 -3.914 -1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 36 17.930 -4.347 -2.499 1.00 0.00 H new ATOM 521 N VAL A 37 19.562 -2.745 -4.144 1.00 0.00 N ATOM 522 CA VAL A 37 20.630 -2.498 -5.104 1.00 0.00 C ATOM 523 C VAL A 37 21.518 -1.363 -4.616 1.00 0.00 C ATOM 524 O VAL A 37 22.700 -1.295 -4.945 1.00 0.00 O ATOM 525 CB VAL A 37 20.073 -2.135 -6.501 1.00 0.00 C ATOM 526 CG1 VAL A 37 19.197 -3.252 -7.047 1.00 0.00 C ATOM 527 CG2 VAL A 37 19.302 -0.822 -6.454 1.00 0.00 C ATOM 0 H VAL A 37 18.652 -2.375 -4.421 1.00 0.00 H new ATOM 0 HA VAL A 37 21.208 -3.418 -5.191 1.00 0.00 H new ATOM 0 HB VAL A 37 20.920 -2.009 -7.175 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.819 -2.970 -8.030 1.00 0.00 H new ATOM 0 HG12 VAL A 37 19.784 -4.166 -7.132 1.00 0.00 H new ATOM 0 HG13 VAL A 37 18.359 -3.421 -6.371 1.00 0.00 H new ATOM 0 HG21 VAL A 37 18.920 -0.588 -7.448 1.00 0.00 H new ATOM 0 HG22 VAL A 37 18.468 -0.914 -5.758 1.00 0.00 H new ATOM 0 HG23 VAL A 37 19.965 -0.023 -6.123 1.00 0.00 H new ATOM 537 N ALA A 38 20.930 -0.467 -3.826 1.00 0.00 N ATOM 538 CA ALA A 38 21.660 0.672 -3.287 1.00 0.00 C ATOM 539 C ALA A 38 22.514 0.266 -2.087 1.00 0.00 C ATOM 540 O ALA A 38 23.500 0.926 -1.763 1.00 0.00 O ATOM 541 CB ALA A 38 20.685 1.776 -2.909 1.00 0.00 C ATOM 0 H ALA A 38 19.950 -0.510 -3.547 1.00 0.00 H new ATOM 0 HA ALA A 38 22.336 1.045 -4.056 1.00 0.00 H new ATOM 0 HB1 ALA A 38 21.236 2.626 -2.506 1.00 0.00 H new ATOM 0 HB2 ALA A 38 20.130 2.090 -3.793 1.00 0.00 H new ATOM 0 HB3 ALA A 38 19.989 1.405 -2.156 1.00 0.00 H new ATOM 547 N SER A 39 22.136 -0.831 -1.438 1.00 0.00 N ATOM 548 CA SER A 39 22.875 -1.323 -0.276 1.00 0.00 C ATOM 549 C SER A 39 24.124 -2.094 -0.697 1.00 0.00 C ATOM 550 O SER A 39 25.197 -1.917 -0.118 1.00 0.00 O ATOM 551 CB SER A 39 21.979 -2.215 0.588 1.00 0.00 C ATOM 552 OG SER A 39 22.744 -2.942 1.535 1.00 0.00 O ATOM 0 H SER A 39 21.326 -1.395 -1.694 1.00 0.00 H new ATOM 0 HA SER A 39 23.189 -0.457 0.307 1.00 0.00 H new ATOM 0 HB2 SER A 39 21.241 -1.602 1.105 1.00 0.00 H new ATOM 0 HB3 SER A 39 21.428 -2.908 -0.048 1.00 0.00 H new ATOM 0 HG SER A 39 22.149 -3.503 2.075 1.00 0.00 H new ATOM 558 N GLY A 40 23.978 -2.949 -1.704 1.00 0.00 N ATOM 559 CA GLY A 40 25.105 -3.734 -2.183 1.00 0.00 C ATOM 560 C GLY A 40 24.765 -4.549 -3.420 1.00 0.00 C ATOM 561 O GLY A 40 25.545 -4.601 -4.372 1.00 0.00 O ATOM 0 H GLY A 40 23.101 -3.113 -2.198 1.00 0.00 H new ATOM 0 HA2 GLY A 40 25.938 -3.068 -2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 40 25.439 -4.404 -1.391 1.00 0.00 H new ATOM 565 N ALA A 41 23.590 -5.180 -3.407 1.00 0.00 N ATOM 566 CA ALA A 41 23.122 -5.993 -4.531 1.00 0.00 C ATOM 567 C ALA A 41 23.686 -7.415 -4.499 1.00 0.00 C ATOM 568 O ALA A 41 23.254 -8.275 -5.265 1.00 0.00 O ATOM 569 CB ALA A 41 23.449 -5.323 -5.860 1.00 0.00 C ATOM 0 H ALA A 41 22.939 -5.143 -2.622 1.00 0.00 H new ATOM 0 HA ALA A 41 22.039 -6.072 -4.431 1.00 0.00 H new ATOM 0 HB1 ALA A 41 23.091 -5.946 -6.679 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.962 -4.349 -5.906 1.00 0.00 H new ATOM 0 HB3 ALA A 41 24.528 -5.194 -5.947 1.00 0.00 H new ATOM 575 N GLY A 42 24.645 -7.666 -3.613 1.00 0.00 N ATOM 576 CA GLY A 42 25.229 -8.996 -3.517 1.00 0.00 C ATOM 577 C GLY A 42 26.258 -9.273 -4.599 1.00 0.00 C ATOM 578 O GLY A 42 26.452 -10.422 -4.997 1.00 0.00 O ATOM 0 H GLY A 42 25.027 -6.979 -2.963 1.00 0.00 H new ATOM 0 HA2 GLY A 42 25.698 -9.111 -2.540 1.00 0.00 H new ATOM 0 HA3 GLY A 42 24.435 -9.740 -3.579 1.00 0.00 H new ATOM 582 N SER A 43 26.918 -8.223 -5.077 1.00 0.00 N ATOM 583 CA SER A 43 27.934 -8.366 -6.118 1.00 0.00 C ATOM 584 C SER A 43 29.335 -8.246 -5.528 1.00 0.00 C ATOM 585 O SER A 43 30.108 -9.202 -5.538 1.00 0.00 O ATOM 586 CB SER A 43 27.739 -7.307 -7.204 1.00 0.00 C ATOM 587 OG SER A 43 26.415 -7.331 -7.708 1.00 0.00 O ATOM 0 H SER A 43 26.769 -7.264 -4.762 1.00 0.00 H new ATOM 0 HA SER A 43 27.824 -9.356 -6.561 1.00 0.00 H new ATOM 0 HB2 SER A 43 27.959 -6.320 -6.797 1.00 0.00 H new ATOM 0 HB3 SER A 43 28.444 -7.481 -8.017 1.00 0.00 H new ATOM 0 HG SER A 43 26.316 -6.644 -8.399 1.00 0.00 H new ATOM 593 N ILE A 44 29.651 -7.060 -5.017 1.00 0.00 N ATOM 594 CA ILE A 44 30.955 -6.804 -4.417 1.00 0.00 C ATOM 595 C ILE A 44 30.865 -5.657 -3.417 1.00 0.00 C ATOM 596 O ILE A 44 31.808 -4.886 -3.254 1.00 0.00 O ATOM 597 CB ILE A 44 32.016 -6.477 -5.488 1.00 0.00 C ATOM 598 CG1 ILE A 44 33.403 -6.359 -4.852 1.00 0.00 C ATOM 599 CG2 ILE A 44 31.656 -5.199 -6.230 1.00 0.00 C ATOM 600 CD1 ILE A 44 34.501 -7.008 -5.668 1.00 0.00 C ATOM 0 H ILE A 44 29.019 -6.259 -5.007 1.00 0.00 H new ATOM 0 HA ILE A 44 31.261 -7.713 -3.899 1.00 0.00 H new ATOM 0 HB ILE A 44 32.037 -7.294 -6.209 1.00 0.00 H new ATOM 0 HG12 ILE A 44 33.641 -5.305 -4.712 1.00 0.00 H new ATOM 0 HG13 ILE A 44 33.380 -6.815 -3.862 1.00 0.00 H new ATOM 0 HG21 ILE A 44 32.418 -4.987 -6.980 1.00 0.00 H new ATOM 0 HG22 ILE A 44 30.689 -5.322 -6.719 1.00 0.00 H new ATOM 0 HG23 ILE A 44 31.603 -4.371 -5.523 1.00 0.00 H new ATOM 0 HD11 ILE A 44 35.456 -6.885 -5.156 1.00 0.00 H new ATOM 0 HD12 ILE A 44 34.287 -8.070 -5.787 1.00 0.00 H new ATOM 0 HD13 ILE A 44 34.552 -6.536 -6.649 1.00 0.00 H new ATOM 612 N GLY A 45 29.718 -5.561 -2.749 1.00 0.00 N ATOM 613 CA GLY A 45 29.500 -4.512 -1.760 1.00 0.00 C ATOM 614 C GLY A 45 29.354 -5.067 -0.359 1.00 0.00 C ATOM 615 O GLY A 45 28.681 -4.471 0.482 1.00 0.00 O ATOM 0 H GLY A 45 28.929 -6.195 -2.875 1.00 0.00 H new ATOM 0 HA2 GLY A 45 30.335 -3.812 -1.786 1.00 0.00 H new ATOM 0 HA3 GLY A 45 28.604 -3.950 -2.021 1.00 0.00 H new ATOM 619 N ARG A 46 29.995 -6.206 -0.105 1.00 0.00 N ATOM 620 CA ARG A 46 29.938 -6.840 1.207 1.00 0.00 C ATOM 621 C ARG A 46 30.881 -8.039 1.277 1.00 0.00 C ATOM 622 O ARG A 46 30.544 -9.072 1.864 1.00 0.00 O ATOM 623 CB ARG A 46 28.510 -7.278 1.533 1.00 0.00 C ATOM 624 CG ARG A 46 28.184 -7.247 3.018 1.00 0.00 C ATOM 625 CD ARG A 46 27.130 -6.197 3.337 1.00 0.00 C ATOM 626 NE ARG A 46 27.727 -4.910 3.691 1.00 0.00 N ATOM 627 CZ ARG A 46 27.062 -3.758 3.689 1.00 0.00 C ATOM 628 NH1 ARG A 46 25.778 -3.726 3.358 1.00 0.00 N ATOM 629 NH2 ARG A 46 27.682 -2.635 4.024 1.00 0.00 N ATOM 0 H ARG A 46 30.559 -6.707 -0.791 1.00 0.00 H new ATOM 0 HA ARG A 46 30.258 -6.105 1.946 1.00 0.00 H new ATOM 0 HB2 ARG A 46 27.811 -6.631 1.003 1.00 0.00 H new ATOM 0 HB3 ARG A 46 28.355 -8.289 1.157 1.00 0.00 H new ATOM 0 HG2 ARG A 46 27.829 -8.228 3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 46 29.091 -7.038 3.586 1.00 0.00 H new ATOM 0 HD2 ARG A 46 26.475 -6.068 2.475 1.00 0.00 H new ATOM 0 HD3 ARG A 46 26.508 -6.547 4.161 1.00 0.00 H new ATOM 0 HE ARG A 46 28.712 -4.895 3.955 1.00 0.00 H new ATOM 0 HH11 ARG A 46 25.295 -4.588 3.103 1.00 0.00 H new ATOM 0 HH12 ARG A 46 25.273 -2.840 3.358 1.00 0.00 H new ATOM 0 HH21 ARG A 46 28.668 -2.655 4.283 1.00 0.00 H new ATOM 0 HH22 ARG A 46 27.173 -1.751 4.023 1.00 0.00 H new ATOM 643 N ARG A 47 32.060 -7.891 0.670 1.00 0.00 N ATOM 644 CA ARG A 47 33.073 -8.948 0.650 1.00 0.00 C ATOM 645 C ARG A 47 32.468 -10.330 0.392 1.00 0.00 C ATOM 646 O ARG A 47 32.177 -11.069 1.330 1.00 0.00 O ATOM 647 CB ARG A 47 33.862 -8.964 1.969 1.00 0.00 C ATOM 648 CG ARG A 47 32.986 -8.976 3.215 1.00 0.00 C ATOM 649 CD ARG A 47 33.807 -9.156 4.481 1.00 0.00 C ATOM 650 NE ARG A 47 32.976 -9.538 5.623 1.00 0.00 N ATOM 651 CZ ARG A 47 32.575 -10.785 5.864 1.00 0.00 C ATOM 652 NH1 ARG A 47 32.925 -11.771 5.049 1.00 0.00 N ATOM 653 NH2 ARG A 47 31.822 -11.046 6.923 1.00 0.00 N ATOM 0 H ARG A 47 32.339 -7.040 0.181 1.00 0.00 H new ATOM 0 HA ARG A 47 33.747 -8.723 -0.176 1.00 0.00 H new ATOM 0 HB2 ARG A 47 34.508 -9.842 1.983 1.00 0.00 H new ATOM 0 HB3 ARG A 47 34.512 -8.089 2.002 1.00 0.00 H new ATOM 0 HG2 ARG A 47 32.426 -8.043 3.275 1.00 0.00 H new ATOM 0 HG3 ARG A 47 32.256 -9.781 3.138 1.00 0.00 H new ATOM 0 HD2 ARG A 47 34.567 -9.919 4.315 1.00 0.00 H new ATOM 0 HD3 ARG A 47 34.331 -8.228 4.708 1.00 0.00 H new ATOM 0 HE ARG A 47 32.687 -8.807 6.273 1.00 0.00 H new ATOM 0 HH11 ARG A 47 33.504 -11.576 4.232 1.00 0.00 H new ATOM 0 HH12 ARG A 47 32.615 -12.724 5.239 1.00 0.00 H new ATOM 0 HH21 ARG A 47 31.550 -10.292 7.553 1.00 0.00 H new ATOM 0 HH22 ARG A 47 31.515 -12.001 7.108 1.00 0.00 H new ATOM 667 N PRO A 48 32.279 -10.702 -0.889 1.00 0.00 N ATOM 668 CA PRO A 48 31.725 -12.009 -1.249 1.00 0.00 C ATOM 669 C PRO A 48 32.734 -13.135 -1.055 1.00 0.00 C ATOM 670 O PRO A 48 32.507 -14.233 -1.606 1.00 0.00 O ATOM 671 CB PRO A 48 31.384 -11.852 -2.730 1.00 0.00 C ATOM 672 CG PRO A 48 32.354 -10.839 -3.228 1.00 0.00 C ATOM 673 CD PRO A 48 32.600 -9.891 -2.081 1.00 0.00 C ATOM 674 OXT PRO A 48 33.743 -12.912 -0.353 1.00 0.00 O ATOM 0 HA PRO A 48 30.872 -12.277 -0.626 1.00 0.00 H new ATOM 0 HB2 PRO A 48 31.487 -12.797 -3.264 1.00 0.00 H new ATOM 0 HB3 PRO A 48 30.355 -11.519 -2.868 1.00 0.00 H new ATOM 0 HG2 PRO A 48 33.282 -11.313 -3.547 1.00 0.00 H new ATOM 0 HG3 PRO A 48 31.954 -10.309 -4.092 1.00 0.00 H new ATOM 0 HD2 PRO A 48 33.632 -9.542 -2.063 1.00 0.00 H new ATOM 0 HD3 PRO A 48 31.966 -9.007 -2.148 1.00 0.00 H new TER 682 PRO A 48