USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 Single : A 1 THR N :NH3+ 143:sc= 0.0733 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 147:sc= 1.04 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -15:sc= 0.643 USER MOD Single : A 11 SER OG : rot 19:sc= 0.513 USER MOD Single : A 12 ASN : amide:sc=-0.00615 K(o=-0.0062,f=-0.6) USER MOD Single : A 14 ASN : amide:sc= -0.236 K(o=-0.24,f=-1.4!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 88:sc= 0.033 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0397 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -1.31! K(o=-1.3!,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.379 -2.970 8.245 1.00 0.00 N ATOM 2 CA THR A 1 -2.041 -3.981 7.225 1.00 0.00 C ATOM 3 C THR A 1 -2.320 -3.439 5.828 1.00 0.00 C ATOM 4 O THR A 1 -3.462 -3.168 5.471 1.00 0.00 O ATOM 5 CB THR A 1 -2.844 -5.278 7.447 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.800 -5.644 8.829 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.287 -6.423 6.608 1.00 0.00 C ATOM 0 H1 THR A 1 -2.789 -3.440 9.077 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.518 -2.458 8.525 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.069 -2.298 7.852 1.00 0.00 H new ATOM 0 HA THR A 1 -0.979 -4.208 7.317 1.00 0.00 H new ATOM 0 HB THR A 1 -3.874 -5.092 7.142 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.641 -6.082 9.078 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.874 -7.324 6.786 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.339 -6.159 5.552 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.249 -6.606 6.885 1.00 0.00 H new ATOM 17 N THR A 2 -1.264 -3.276 5.045 1.00 0.00 N ATOM 18 CA THR A 2 -1.384 -2.757 3.692 1.00 0.00 C ATOM 19 C THR A 2 -0.524 -3.590 2.739 1.00 0.00 C ATOM 20 O THR A 2 0.570 -4.017 3.106 1.00 0.00 O ATOM 21 CB THR A 2 -0.961 -1.276 3.631 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.688 -0.520 4.612 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.220 -0.694 2.250 1.00 0.00 C ATOM 0 H THR A 2 -0.309 -3.497 5.326 1.00 0.00 H new ATOM 0 HA THR A 2 -2.428 -2.825 3.387 1.00 0.00 H new ATOM 0 HB THR A 2 0.107 -1.218 3.839 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.414 0.420 4.570 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.913 0.352 2.233 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.650 -1.252 1.507 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.283 -0.764 2.019 1.00 0.00 H new ATOM 31 N CYS A 3 -1.017 -3.824 1.531 1.00 0.00 N ATOM 32 CA CYS A 3 -0.355 -4.743 0.609 1.00 0.00 C ATOM 33 C CYS A 3 -0.042 -4.093 -0.737 1.00 0.00 C ATOM 34 O CYS A 3 -0.903 -3.457 -1.350 1.00 0.00 O ATOM 35 CB CYS A 3 -1.239 -5.969 0.390 1.00 0.00 C ATOM 36 SG CYS A 3 -1.719 -6.818 1.928 1.00 0.00 S ATOM 0 H CYS A 3 -1.867 -3.395 1.166 1.00 0.00 H new ATOM 0 HA CYS A 3 0.594 -5.032 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.140 -5.664 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.712 -6.674 -0.253 1.00 0.00 H new ATOM 41 N CYS A 4 1.193 -4.279 -1.193 1.00 0.00 N ATOM 42 CA CYS A 4 1.620 -3.819 -2.507 1.00 0.00 C ATOM 43 C CYS A 4 2.227 -4.982 -3.276 1.00 0.00 C ATOM 44 O CYS A 4 3.171 -5.611 -2.806 1.00 0.00 O ATOM 45 CB CYS A 4 2.645 -2.691 -2.387 1.00 0.00 C ATOM 46 SG CYS A 4 1.984 -1.156 -1.654 1.00 0.00 S ATOM 0 H CYS A 4 1.924 -4.752 -0.662 1.00 0.00 H new ATOM 0 HA CYS A 4 0.750 -3.435 -3.039 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.482 -3.039 -1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.040 -2.467 -3.378 1.00 0.00 H new ATOM 51 N PRO A 5 1.696 -5.290 -4.465 1.00 0.00 N ATOM 52 CA PRO A 5 2.129 -6.454 -5.240 1.00 0.00 C ATOM 53 C PRO A 5 3.419 -6.214 -6.031 1.00 0.00 C ATOM 54 O PRO A 5 3.709 -6.934 -6.987 1.00 0.00 O ATOM 55 CB PRO A 5 0.950 -6.675 -6.184 1.00 0.00 C ATOM 56 CG PRO A 5 0.405 -5.310 -6.426 1.00 0.00 C ATOM 57 CD PRO A 5 0.627 -4.534 -5.151 1.00 0.00 C ATOM 0 HA PRO A 5 2.367 -7.305 -4.602 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.269 -7.146 -7.114 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.201 -7.328 -5.737 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.911 -4.832 -7.265 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.655 -5.353 -6.676 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.930 -3.507 -5.354 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.280 -4.486 -4.548 1.00 0.00 H new ATOM 65 N SER A 6 4.190 -5.204 -5.638 1.00 0.00 N ATOM 66 CA SER A 6 5.437 -4.888 -6.302 1.00 0.00 C ATOM 67 C SER A 6 6.334 -4.098 -5.361 1.00 0.00 C ATOM 68 O SER A 6 5.869 -3.176 -4.681 1.00 0.00 O ATOM 69 CB SER A 6 5.174 -4.077 -7.572 1.00 0.00 C ATOM 70 OG SER A 6 4.299 -4.763 -8.450 1.00 0.00 O ATOM 0 H SER A 6 3.965 -4.590 -4.856 1.00 0.00 H new ATOM 0 HA SER A 6 5.933 -5.818 -6.578 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.743 -3.112 -7.307 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.118 -3.876 -8.079 1.00 0.00 H new ATOM 0 HG SER A 6 4.241 -5.705 -8.184 1.00 0.00 H new ATOM 76 N ILE A 7 7.611 -4.454 -5.332 1.00 0.00 N ATOM 77 CA ILE A 7 8.587 -3.768 -4.494 1.00 0.00 C ATOM 78 C ILE A 7 8.613 -2.283 -4.846 1.00 0.00 C ATOM 79 O ILE A 7 8.698 -1.418 -3.971 1.00 0.00 O ATOM 80 CB ILE A 7 10.018 -4.346 -4.663 1.00 0.00 C ATOM 81 CG1 ILE A 7 10.046 -5.864 -4.444 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.986 -3.673 -3.701 1.00 0.00 C ATOM 83 CD1 ILE A 7 9.616 -6.669 -5.651 1.00 0.00 C ATOM 0 H ILE A 7 7.998 -5.220 -5.883 1.00 0.00 H new ATOM 0 HA ILE A 7 8.282 -3.915 -3.458 1.00 0.00 H new ATOM 0 HB ILE A 7 10.328 -4.143 -5.688 1.00 0.00 H new ATOM 0 HG12 ILE A 7 11.056 -6.161 -4.163 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.396 -6.112 -3.605 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.983 -4.092 -3.835 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.013 -2.602 -3.902 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.657 -3.842 -2.676 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.663 -7.732 -5.415 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.594 -6.402 -5.921 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.280 -6.453 -6.488 1.00 0.00 H new ATOM 95 N VAL A 8 8.494 -2.004 -6.135 1.00 0.00 N ATOM 96 CA VAL A 8 8.554 -0.637 -6.640 1.00 0.00 C ATOM 97 C VAL A 8 7.278 0.115 -6.281 1.00 0.00 C ATOM 98 O VAL A 8 7.310 1.301 -5.949 1.00 0.00 O ATOM 99 CB VAL A 8 8.763 -0.610 -8.170 1.00 0.00 C ATOM 100 CG1 VAL A 8 8.849 0.817 -8.689 1.00 0.00 C ATOM 101 CG2 VAL A 8 10.011 -1.390 -8.550 1.00 0.00 C ATOM 0 H VAL A 8 8.354 -2.711 -6.857 1.00 0.00 H new ATOM 0 HA VAL A 8 9.407 -0.147 -6.171 1.00 0.00 H new ATOM 0 HB VAL A 8 7.899 -1.085 -8.635 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.996 0.803 -9.769 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.925 1.345 -8.456 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.688 1.327 -8.215 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.143 -1.361 -9.632 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.880 -0.944 -8.066 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.906 -2.425 -8.225 1.00 0.00 H new ATOM 111 N ALA A 9 6.157 -0.594 -6.322 1.00 0.00 N ATOM 112 CA ALA A 9 4.875 -0.015 -5.950 1.00 0.00 C ATOM 113 C ALA A 9 4.895 0.433 -4.495 1.00 0.00 C ATOM 114 O ALA A 9 4.332 1.470 -4.148 1.00 0.00 O ATOM 115 CB ALA A 9 3.749 -1.013 -6.178 1.00 0.00 C ATOM 0 H ALA A 9 6.111 -1.572 -6.610 1.00 0.00 H new ATOM 0 HA ALA A 9 4.698 0.856 -6.581 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.799 -0.561 -5.894 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.718 -1.292 -7.231 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.923 -1.902 -5.572 1.00 0.00 H new ATOM 121 N ARG A 10 5.567 -0.343 -3.651 1.00 0.00 N ATOM 122 CA ARG A 10 5.657 -0.048 -2.243 1.00 0.00 C ATOM 123 C ARG A 10 6.556 1.153 -1.988 1.00 0.00 C ATOM 124 O ARG A 10 6.266 1.984 -1.129 1.00 0.00 O ATOM 125 CB ARG A 10 6.192 -1.286 -1.553 1.00 0.00 C ATOM 126 CG ARG A 10 7.311 -1.032 -0.573 1.00 0.00 C ATOM 127 CD ARG A 10 8.044 -2.317 -0.316 1.00 0.00 C ATOM 128 NE ARG A 10 7.135 -3.355 0.152 1.00 0.00 N ATOM 129 CZ ARG A 10 7.238 -4.637 -0.192 1.00 0.00 C ATOM 130 NH1 ARG A 10 8.231 -5.029 -0.969 1.00 0.00 N ATOM 131 NH2 ARG A 10 6.345 -5.522 0.231 1.00 0.00 N ATOM 0 H ARG A 10 6.060 -1.190 -3.932 1.00 0.00 H new ATOM 0 HA ARG A 10 4.674 0.211 -1.849 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.372 -1.775 -1.027 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.545 -1.984 -2.312 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.995 -0.282 -0.970 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.910 -0.635 0.360 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.538 -2.647 -1.230 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.825 -2.152 0.426 1.00 0.00 H new ATOM 0 HE ARG A 10 6.377 -3.084 0.779 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.915 -4.351 -1.303 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.314 -6.010 -1.235 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.572 -5.222 0.825 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.432 -6.502 -0.037 1.00 0.00 H new ATOM 145 N SER A 11 7.651 1.236 -2.729 1.00 0.00 N ATOM 146 CA SER A 11 8.554 2.362 -2.597 1.00 0.00 C ATOM 147 C SER A 11 7.878 3.649 -3.064 1.00 0.00 C ATOM 148 O SER A 11 8.053 4.699 -2.455 1.00 0.00 O ATOM 149 CB SER A 11 9.862 2.103 -3.352 1.00 0.00 C ATOM 150 OG SER A 11 9.628 1.543 -4.630 1.00 0.00 O ATOM 0 H SER A 11 7.931 0.542 -3.422 1.00 0.00 H new ATOM 0 HA SER A 11 8.805 2.484 -1.543 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.411 3.038 -3.460 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.491 1.430 -2.770 1.00 0.00 H new ATOM 0 HG SER A 11 8.700 1.711 -4.896 1.00 0.00 H new ATOM 156 N ASN A 12 7.070 3.551 -4.118 1.00 0.00 N ATOM 157 CA ASN A 12 6.290 4.696 -4.586 1.00 0.00 C ATOM 158 C ASN A 12 5.250 5.075 -3.540 1.00 0.00 C ATOM 159 O ASN A 12 5.028 6.251 -3.254 1.00 0.00 O ATOM 160 CB ASN A 12 5.580 4.377 -5.904 1.00 0.00 C ATOM 161 CG ASN A 12 6.525 4.133 -7.062 1.00 0.00 C ATOM 162 OD1 ASN A 12 7.622 4.690 -7.122 1.00 0.00 O ATOM 163 ND2 ASN A 12 6.103 3.286 -7.991 1.00 0.00 N ATOM 0 H ASN A 12 6.938 2.698 -4.661 1.00 0.00 H new ATOM 0 HA ASN A 12 6.976 5.527 -4.749 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.955 3.495 -5.765 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.915 5.203 -6.157 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.695 3.074 -8.794 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.187 2.847 -7.902 1.00 0.00 H new ATOM 170 N PHE A 13 4.626 4.051 -2.973 1.00 0.00 N ATOM 171 CA PHE A 13 3.602 4.212 -1.947 1.00 0.00 C ATOM 172 C PHE A 13 4.162 4.913 -0.719 1.00 0.00 C ATOM 173 O PHE A 13 3.529 5.800 -0.151 1.00 0.00 O ATOM 174 CB PHE A 13 3.064 2.832 -1.568 1.00 0.00 C ATOM 175 CG PHE A 13 1.806 2.859 -0.764 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.728 3.608 -1.192 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.693 2.123 0.402 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.449 3.622 -0.469 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.521 2.129 1.128 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.552 2.879 0.692 1.00 0.00 C ATOM 0 H PHE A 13 4.817 3.078 -3.213 1.00 0.00 H new ATOM 0 HA PHE A 13 2.796 4.831 -2.342 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.886 2.262 -2.480 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.830 2.299 -1.004 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.806 4.188 -2.100 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.532 1.537 0.747 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.287 4.212 -0.810 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.443 1.548 2.035 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.472 2.885 1.258 1.00 0.00 H new ATOM 190 N ASN A 14 5.355 4.511 -0.325 1.00 0.00 N ATOM 191 CA ASN A 14 6.048 5.132 0.804 1.00 0.00 C ATOM 192 C ASN A 14 6.319 6.603 0.539 1.00 0.00 C ATOM 193 O ASN A 14 6.277 7.430 1.449 1.00 0.00 O ATOM 194 CB ASN A 14 7.362 4.413 1.098 1.00 0.00 C ATOM 195 CG ASN A 14 7.270 3.519 2.318 1.00 0.00 C ATOM 196 OD1 ASN A 14 6.531 3.809 3.258 1.00 0.00 O ATOM 197 ND2 ASN A 14 8.017 2.426 2.309 1.00 0.00 N ATOM 0 H ASN A 14 5.873 3.753 -0.769 1.00 0.00 H new ATOM 0 HA ASN A 14 5.396 5.048 1.673 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.647 3.814 0.233 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.151 5.150 1.250 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.994 1.786 3.103 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.616 2.224 1.508 1.00 0.00 H new ATOM 204 N VAL A 15 6.582 6.932 -0.717 1.00 0.00 N ATOM 205 CA VAL A 15 6.819 8.312 -1.110 1.00 0.00 C ATOM 206 C VAL A 15 5.492 9.071 -1.230 1.00 0.00 C ATOM 207 O VAL A 15 5.473 10.283 -1.420 1.00 0.00 O ATOM 208 CB VAL A 15 7.615 8.390 -2.438 1.00 0.00 C ATOM 209 CG1 VAL A 15 7.935 9.827 -2.819 1.00 0.00 C ATOM 210 CG2 VAL A 15 8.900 7.590 -2.324 1.00 0.00 C ATOM 0 H VAL A 15 6.637 6.260 -1.483 1.00 0.00 H new ATOM 0 HA VAL A 15 7.421 8.784 -0.333 1.00 0.00 H new ATOM 0 HB VAL A 15 6.989 7.966 -3.223 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.493 9.840 -3.755 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.007 10.386 -2.942 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.534 10.287 -2.033 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.451 7.652 -3.262 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.511 7.995 -1.517 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.662 6.548 -2.111 1.00 0.00 H new ATOM 220 N CYS A 16 4.373 8.363 -1.095 1.00 0.00 N ATOM 221 CA CYS A 16 3.076 9.003 -1.112 1.00 0.00 C ATOM 222 C CYS A 16 2.488 8.965 0.298 1.00 0.00 C ATOM 223 O CYS A 16 1.303 9.182 0.510 1.00 0.00 O ATOM 224 CB CYS A 16 2.158 8.299 -2.112 1.00 0.00 C ATOM 225 SG CYS A 16 0.921 9.393 -2.877 1.00 0.00 S ATOM 0 H CYS A 16 4.346 7.351 -0.974 1.00 0.00 H new ATOM 0 HA CYS A 16 3.175 10.042 -1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.768 7.852 -2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.643 7.483 -1.605 1.00 0.00 H new ATOM 230 N ARG A 17 3.353 8.671 1.257 1.00 0.00 N ATOM 231 CA ARG A 17 3.011 8.673 2.659 1.00 0.00 C ATOM 232 C ARG A 17 3.914 9.672 3.372 1.00 0.00 C ATOM 233 O ARG A 17 3.472 10.472 4.202 1.00 0.00 O ATOM 234 CB ARG A 17 3.216 7.255 3.206 1.00 0.00 C ATOM 235 CG ARG A 17 3.562 7.204 4.675 1.00 0.00 C ATOM 236 CD ARG A 17 2.405 7.666 5.525 1.00 0.00 C ATOM 237 NE ARG A 17 2.792 7.753 6.933 1.00 0.00 N ATOM 238 CZ ARG A 17 1.954 7.668 7.965 1.00 0.00 C ATOM 239 NH1 ARG A 17 0.655 7.537 7.773 1.00 0.00 N ATOM 240 NH2 ARG A 17 2.419 7.703 9.203 1.00 0.00 N ATOM 0 H ARG A 17 4.325 8.422 1.073 1.00 0.00 H new ATOM 0 HA ARG A 17 1.973 8.964 2.817 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.307 6.677 3.038 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.011 6.770 2.640 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.836 6.186 4.952 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.432 7.832 4.868 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.060 8.640 5.178 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.570 6.974 5.416 1.00 0.00 H new ATOM 0 HE ARG A 17 3.781 7.889 7.141 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.281 7.500 6.825 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.025 7.473 8.573 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.421 7.795 9.369 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.775 7.638 9.992 1.00 0.00 H new ATOM 254 N LEU A 18 5.183 9.617 2.984 1.00 0.00 N ATOM 255 CA LEU A 18 6.241 10.461 3.522 1.00 0.00 C ATOM 256 C LEU A 18 5.873 11.960 3.552 1.00 0.00 C ATOM 257 O LEU A 18 5.992 12.592 4.599 1.00 0.00 O ATOM 258 CB LEU A 18 7.519 10.203 2.701 1.00 0.00 C ATOM 259 CG LEU A 18 8.400 11.411 2.419 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.104 11.890 3.685 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.411 11.074 1.337 1.00 0.00 C ATOM 0 H LEU A 18 5.512 8.968 2.269 1.00 0.00 H new ATOM 0 HA LEU A 18 6.401 10.196 4.567 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.118 9.459 3.227 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.229 9.762 1.747 1.00 0.00 H new ATOM 0 HG LEU A 18 7.765 12.224 2.068 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.726 12.754 3.451 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.360 12.170 4.431 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.730 11.089 4.079 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.038 11.944 1.141 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.035 10.244 1.668 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.886 10.792 0.424 1.00 0.00 H new ATOM 273 N PRO A 19 5.404 12.556 2.431 1.00 0.00 N ATOM 274 CA PRO A 19 5.128 13.996 2.356 1.00 0.00 C ATOM 275 C PRO A 19 3.807 14.393 3.023 1.00 0.00 C ATOM 276 O PRO A 19 3.123 15.308 2.565 1.00 0.00 O ATOM 277 CB PRO A 19 5.074 14.280 0.841 1.00 0.00 C ATOM 278 CG PRO A 19 5.406 12.989 0.166 1.00 0.00 C ATOM 279 CD PRO A 19 5.109 11.905 1.153 1.00 0.00 C ATOM 0 HA PRO A 19 5.887 14.571 2.887 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.086 14.632 0.545 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.785 15.059 0.565 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.814 12.862 -0.740 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.454 12.966 -0.132 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.072 11.575 1.095 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.733 11.026 0.991 1.00 0.00 H new ATOM 287 N GLY A 20 3.466 13.716 4.113 1.00 0.00 N ATOM 288 CA GLY A 20 2.252 14.033 4.842 1.00 0.00 C ATOM 289 C GLY A 20 1.011 13.725 4.034 1.00 0.00 C ATOM 290 O GLY A 20 0.090 14.537 3.949 1.00 0.00 O ATOM 0 H GLY A 20 4.012 12.949 4.507 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.229 13.466 5.773 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.256 15.089 5.112 1.00 0.00 H new ATOM 294 N THR A 21 0.999 12.547 3.439 1.00 0.00 N ATOM 295 CA THR A 21 -0.105 12.098 2.629 1.00 0.00 C ATOM 296 C THR A 21 -0.594 10.771 3.166 1.00 0.00 C ATOM 297 O THR A 21 0.202 9.877 3.449 1.00 0.00 O ATOM 298 CB THR A 21 0.310 11.906 1.163 1.00 0.00 C ATOM 299 OG1 THR A 21 1.384 12.800 0.839 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.866 12.165 0.231 1.00 0.00 C ATOM 0 H THR A 21 1.763 11.874 3.508 1.00 0.00 H new ATOM 0 HA THR A 21 -0.887 12.856 2.670 1.00 0.00 H new ATOM 0 HB THR A 21 0.640 10.875 1.032 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.645 12.672 -0.097 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.549 12.023 -0.802 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.673 11.470 0.462 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.218 13.188 0.365 1.00 0.00 H new ATOM 308 N PRO A 22 -1.901 10.641 3.339 1.00 0.00 N ATOM 309 CA PRO A 22 -2.512 9.410 3.793 1.00 0.00 C ATOM 310 C PRO A 22 -2.303 8.298 2.795 1.00 0.00 C ATOM 311 O PRO A 22 -2.669 8.418 1.620 1.00 0.00 O ATOM 312 CB PRO A 22 -3.997 9.756 3.903 1.00 0.00 C ATOM 313 CG PRO A 22 -4.176 10.945 3.025 1.00 0.00 C ATOM 314 CD PRO A 22 -2.883 11.694 3.104 1.00 0.00 C ATOM 0 HA PRO A 22 -2.085 9.057 4.732 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.622 8.925 3.576 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.276 9.979 4.933 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.396 10.647 2.000 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.009 11.562 3.363 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.676 12.239 2.183 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.890 12.425 3.912 1.00 0.00 H new ATOM 322 N GLU A 23 -1.692 7.231 3.271 1.00 0.00 N ATOM 323 CA GLU A 23 -1.517 6.028 2.480 1.00 0.00 C ATOM 324 C GLU A 23 -2.861 5.606 1.911 1.00 0.00 C ATOM 325 O GLU A 23 -2.934 5.042 0.835 1.00 0.00 O ATOM 326 CB GLU A 23 -0.955 4.871 3.315 1.00 0.00 C ATOM 327 CG GLU A 23 0.074 5.267 4.357 1.00 0.00 C ATOM 328 CD GLU A 23 -0.563 5.779 5.631 1.00 0.00 C ATOM 329 OE1 GLU A 23 -0.840 6.996 5.713 1.00 0.00 O ATOM 330 OE2 GLU A 23 -0.786 4.972 6.553 1.00 0.00 O ATOM 0 H GLU A 23 -1.304 7.173 4.213 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.807 6.253 1.685 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.783 4.371 3.817 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.504 4.143 2.641 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.702 4.407 4.588 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.726 6.037 3.945 1.00 0.00 H new ATOM 337 N ALA A 24 -3.925 5.894 2.659 1.00 0.00 N ATOM 338 CA ALA A 24 -5.279 5.596 2.225 1.00 0.00 C ATOM 339 C ALA A 24 -5.611 6.289 0.903 1.00 0.00 C ATOM 340 O ALA A 24 -6.112 5.651 -0.020 1.00 0.00 O ATOM 341 CB ALA A 24 -6.273 6.000 3.298 1.00 0.00 C ATOM 0 H ALA A 24 -3.869 6.337 3.576 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.349 4.521 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.284 5.772 2.962 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.063 5.449 4.215 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.187 7.070 3.490 1.00 0.00 H new ATOM 347 N LEU A 25 -5.328 7.587 0.809 1.00 0.00 N ATOM 348 CA LEU A 25 -5.592 8.331 -0.416 1.00 0.00 C ATOM 349 C LEU A 25 -4.681 7.847 -1.529 1.00 0.00 C ATOM 350 O LEU A 25 -5.106 7.676 -2.673 1.00 0.00 O ATOM 351 CB LEU A 25 -5.381 9.827 -0.169 1.00 0.00 C ATOM 352 CG LEU A 25 -6.395 10.758 -0.842 1.00 0.00 C ATOM 353 CD1 LEU A 25 -6.192 12.194 -0.385 1.00 0.00 C ATOM 354 CD2 LEU A 25 -6.297 10.670 -2.356 1.00 0.00 C ATOM 0 H LEU A 25 -4.919 8.140 1.562 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.626 8.165 -0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.407 10.007 0.906 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.383 10.097 -0.513 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.392 10.434 -0.544 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.922 12.838 -0.875 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.322 12.254 0.696 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.186 12.521 -0.648 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.028 11.341 -2.808 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.295 10.959 -2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.498 9.647 -2.675 1.00 0.00 H new ATOM 366 N CYS A 26 -3.428 7.617 -1.192 1.00 0.00 N ATOM 367 CA CYS A 26 -2.471 7.153 -2.174 1.00 0.00 C ATOM 368 C CYS A 26 -2.684 5.683 -2.523 1.00 0.00 C ATOM 369 O CYS A 26 -2.176 5.209 -3.530 1.00 0.00 O ATOM 370 CB CYS A 26 -1.041 7.432 -1.706 1.00 0.00 C ATOM 371 SG CYS A 26 -0.676 9.212 -1.646 1.00 0.00 S ATOM 0 H CYS A 26 -3.051 7.743 -0.253 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.634 7.714 -3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.893 6.998 -0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.338 6.941 -2.378 1.00 0.00 H new ATOM 376 N ALA A 27 -3.467 4.971 -1.722 1.00 0.00 N ATOM 377 CA ALA A 27 -3.822 3.593 -2.042 1.00 0.00 C ATOM 378 C ALA A 27 -4.760 3.566 -3.221 1.00 0.00 C ATOM 379 O ALA A 27 -4.732 2.664 -4.057 1.00 0.00 O ATOM 380 CB ALA A 27 -4.455 2.905 -0.844 1.00 0.00 C ATOM 0 H ALA A 27 -3.866 5.322 -0.851 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.912 3.051 -2.300 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.711 1.879 -1.107 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.750 2.901 -0.012 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.358 3.441 -0.552 1.00 0.00 H new ATOM 386 N THR A 28 -5.558 4.601 -3.287 1.00 0.00 N ATOM 387 CA THR A 28 -6.537 4.774 -4.349 1.00 0.00 C ATOM 388 C THR A 28 -5.840 5.123 -5.666 1.00 0.00 C ATOM 389 O THR A 28 -6.377 4.892 -6.751 1.00 0.00 O ATOM 390 CB THR A 28 -7.536 5.896 -3.992 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.986 5.738 -2.642 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.742 5.886 -4.925 1.00 0.00 C ATOM 0 H THR A 28 -5.553 5.358 -2.603 1.00 0.00 H new ATOM 0 HA THR A 28 -7.078 3.835 -4.462 1.00 0.00 H new ATOM 0 HB THR A 28 -7.018 6.849 -4.105 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.618 6.454 -2.422 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.425 6.688 -4.646 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.409 6.034 -5.952 1.00 0.00 H new ATOM 0 HG23 THR A 28 -9.256 4.928 -4.845 1.00 0.00 H new ATOM 400 N TYR A 29 -4.632 5.668 -5.561 1.00 0.00 N ATOM 401 CA TYR A 29 -3.893 6.111 -6.738 1.00 0.00 C ATOM 402 C TYR A 29 -2.859 5.071 -7.144 1.00 0.00 C ATOM 403 O TYR A 29 -2.764 4.683 -8.308 1.00 0.00 O ATOM 404 CB TYR A 29 -3.198 7.444 -6.449 1.00 0.00 C ATOM 405 CG TYR A 29 -2.400 7.975 -7.616 1.00 0.00 C ATOM 406 CD1 TYR A 29 -3.012 8.202 -8.836 1.00 0.00 C ATOM 407 CD2 TYR A 29 -1.047 8.260 -7.496 1.00 0.00 C ATOM 408 CE1 TYR A 29 -2.301 8.696 -9.912 1.00 0.00 C ATOM 409 CE2 TYR A 29 -0.326 8.755 -8.566 1.00 0.00 C ATOM 410 CZ TYR A 29 -0.959 8.973 -9.772 1.00 0.00 C ATOM 411 OH TYR A 29 -0.243 9.465 -10.840 1.00 0.00 O ATOM 0 H TYR A 29 -4.146 5.813 -4.676 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.599 6.242 -7.558 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.949 8.182 -6.167 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.535 7.321 -5.593 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.065 7.989 -8.949 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.550 8.092 -6.552 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.794 8.864 -10.858 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.727 8.970 -8.459 1.00 0.00 H new ATOM 0 HH TYR A 29 0.689 9.607 -10.572 1.00 0.00 H new ATOM 421 N THR A 30 -2.093 4.642 -6.165 1.00 0.00 N ATOM 422 CA THR A 30 -1.029 3.681 -6.359 1.00 0.00 C ATOM 423 C THR A 30 -1.576 2.309 -6.754 1.00 0.00 C ATOM 424 O THR A 30 -1.062 1.669 -7.672 1.00 0.00 O ATOM 425 CB THR A 30 -0.198 3.566 -5.069 1.00 0.00 C ATOM 426 OG1 THR A 30 0.529 4.780 -4.843 1.00 0.00 O ATOM 427 CG2 THR A 30 0.754 2.394 -5.127 1.00 0.00 C ATOM 0 H THR A 30 -2.193 4.955 -5.199 1.00 0.00 H new ATOM 0 HA THR A 30 -0.397 4.033 -7.175 1.00 0.00 H new ATOM 0 HB THR A 30 -0.886 3.397 -4.241 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.030 5.407 -4.339 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.325 2.343 -4.200 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.188 1.471 -5.256 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.437 2.521 -5.967 1.00 0.00 H new ATOM 435 N GLY A 31 -2.617 1.864 -6.064 1.00 0.00 N ATOM 436 CA GLY A 31 -3.198 0.569 -6.368 1.00 0.00 C ATOM 437 C GLY A 31 -3.078 -0.408 -5.217 1.00 0.00 C ATOM 438 O GLY A 31 -3.736 -1.447 -5.201 1.00 0.00 O ATOM 0 H GLY A 31 -3.068 2.372 -5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.250 0.698 -6.622 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.706 0.152 -7.247 1.00 0.00 H new ATOM 442 N CYS A 32 -2.222 -0.084 -4.257 1.00 0.00 N ATOM 443 CA CYS A 32 -2.075 -0.895 -3.056 1.00 0.00 C ATOM 444 C CYS A 32 -3.358 -0.848 -2.238 1.00 0.00 C ATOM 445 O CYS A 32 -4.038 0.171 -2.206 1.00 0.00 O ATOM 446 CB CYS A 32 -0.897 -0.401 -2.212 1.00 0.00 C ATOM 447 SG CYS A 32 0.711 -0.457 -3.070 1.00 0.00 S ATOM 0 H CYS A 32 -1.617 0.737 -4.287 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.878 -1.925 -3.355 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.094 0.624 -1.899 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.835 -1.005 -1.307 1.00 0.00 H new ATOM 452 N ILE A 33 -3.694 -1.948 -1.585 1.00 0.00 N ATOM 453 CA ILE A 33 -4.933 -2.017 -0.819 1.00 0.00 C ATOM 454 C ILE A 33 -4.660 -2.219 0.668 1.00 0.00 C ATOM 455 O ILE A 33 -3.625 -2.773 1.050 1.00 0.00 O ATOM 456 CB ILE A 33 -5.861 -3.144 -1.323 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.151 -4.501 -1.266 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.336 -2.849 -2.740 1.00 0.00 C ATOM 459 CD1 ILE A 33 -6.031 -5.668 -1.669 1.00 0.00 C ATOM 0 H ILE A 33 -3.134 -2.800 -1.568 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.435 -1.060 -0.964 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.731 -3.188 -0.668 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.279 -4.472 -1.920 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.785 -4.667 -0.253 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.989 -3.653 -3.080 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.884 -1.907 -2.751 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.475 -2.775 -3.404 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.460 -6.594 -1.604 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.890 -5.724 -1.000 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.377 -5.526 -2.693 1.00 0.00 H new ATOM 471 N ILE A 34 -5.591 -1.770 1.496 1.00 0.00 N ATOM 472 CA ILE A 34 -5.466 -1.900 2.937 1.00 0.00 C ATOM 473 C ILE A 34 -6.334 -3.052 3.433 1.00 0.00 C ATOM 474 O ILE A 34 -7.494 -3.185 3.039 1.00 0.00 O ATOM 475 CB ILE A 34 -5.870 -0.595 3.663 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.011 0.573 3.171 1.00 0.00 C ATOM 477 CG2 ILE A 34 -5.736 -0.749 5.174 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.387 1.909 3.779 1.00 0.00 C ATOM 0 H ILE A 34 -6.448 -1.309 1.190 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.419 -2.103 3.163 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.915 -0.386 3.433 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.966 0.363 3.397 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.095 0.642 2.086 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.026 0.182 5.662 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.385 -1.555 5.516 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.702 -0.984 5.426 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.734 2.686 3.382 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.422 2.143 3.531 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.275 1.860 4.862 1.00 0.00 H new ATOM 490 N ILE A 35 -5.759 -3.885 4.282 1.00 0.00 N ATOM 491 CA ILE A 35 -6.456 -5.028 4.838 1.00 0.00 C ATOM 492 C ILE A 35 -7.088 -4.650 6.169 1.00 0.00 C ATOM 493 O ILE A 35 -6.403 -4.177 7.074 1.00 0.00 O ATOM 494 CB ILE A 35 -5.504 -6.228 5.051 1.00 0.00 C ATOM 495 CG1 ILE A 35 -4.774 -6.583 3.751 1.00 0.00 C ATOM 496 CG2 ILE A 35 -6.265 -7.440 5.564 1.00 0.00 C ATOM 497 CD1 ILE A 35 -5.697 -6.956 2.611 1.00 0.00 C ATOM 0 H ILE A 35 -4.796 -3.787 4.604 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.227 -5.323 4.126 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.766 -5.936 5.799 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.161 -5.734 3.447 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.095 -7.414 3.942 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.574 -8.271 5.706 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.739 -7.196 6.515 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.029 -7.723 4.840 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.106 -7.194 1.727 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.292 -7.824 2.894 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.359 -6.119 2.390 1.00 0.00 H new ATOM 509 N PRO A 36 -8.405 -4.832 6.287 1.00 0.00 N ATOM 510 CA PRO A 36 -9.134 -4.574 7.531 1.00 0.00 C ATOM 511 C PRO A 36 -8.557 -5.359 8.708 1.00 0.00 C ATOM 512 O PRO A 36 -8.463 -4.849 9.824 1.00 0.00 O ATOM 513 CB PRO A 36 -10.548 -5.064 7.231 1.00 0.00 C ATOM 514 CG PRO A 36 -10.667 -5.053 5.744 1.00 0.00 C ATOM 515 CD PRO A 36 -9.284 -5.294 5.206 1.00 0.00 C ATOM 0 HA PRO A 36 -9.081 -3.524 7.817 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.709 -6.065 7.630 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.294 -4.414 7.689 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.356 -5.826 5.404 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.060 -4.099 5.393 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.120 -6.348 4.979 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.111 -4.739 4.284 1.00 0.00 H new ATOM 523 N GLY A 37 -8.181 -6.605 8.446 1.00 0.00 N ATOM 524 CA GLY A 37 -7.601 -7.447 9.469 1.00 0.00 C ATOM 525 C GLY A 37 -6.142 -7.730 9.208 1.00 0.00 C ATOM 526 O GLY A 37 -5.340 -6.815 9.019 1.00 0.00 O ATOM 0 H GLY A 37 -8.270 -7.049 7.532 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.709 -6.964 10.440 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.150 -8.388 9.518 1.00 0.00 H new ATOM 530 N ALA A 38 -5.805 -9.001 9.173 1.00 0.00 N ATOM 531 CA ALA A 38 -4.434 -9.421 8.942 1.00 0.00 C ATOM 532 C ALA A 38 -4.404 -10.703 8.140 1.00 0.00 C ATOM 533 O ALA A 38 -4.167 -11.788 8.669 1.00 0.00 O ATOM 534 CB ALA A 38 -3.681 -9.589 10.254 1.00 0.00 C ATOM 0 H ALA A 38 -6.464 -9.768 9.302 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.933 -8.641 8.369 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.658 -9.904 10.049 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.668 -8.640 10.790 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -4.177 -10.344 10.864 1.00 0.00 H new ATOM 540 N THR A 39 -4.723 -10.573 6.869 1.00 0.00 N ATOM 541 CA THR A 39 -4.622 -11.676 5.936 1.00 0.00 C ATOM 542 C THR A 39 -4.219 -11.165 4.566 1.00 0.00 C ATOM 543 O THR A 39 -4.992 -10.493 3.882 1.00 0.00 O ATOM 544 CB THR A 39 -5.946 -12.427 5.816 1.00 0.00 C ATOM 545 OG1 THR A 39 -6.468 -12.688 7.123 1.00 0.00 O ATOM 546 CG2 THR A 39 -5.763 -13.736 5.064 1.00 0.00 C ATOM 0 H THR A 39 -5.058 -9.703 6.455 1.00 0.00 H new ATOM 0 HA THR A 39 -3.864 -12.361 6.317 1.00 0.00 H new ATOM 0 HB THR A 39 -6.647 -11.807 5.257 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.319 -13.169 7.046 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.721 -14.251 4.992 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.386 -13.530 4.062 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.051 -14.366 5.598 1.00 0.00 H new ATOM 554 N CYS A 40 -3.001 -11.466 4.197 1.00 0.00 N ATOM 555 CA CYS A 40 -2.449 -11.028 2.928 1.00 0.00 C ATOM 556 C CYS A 40 -1.356 -11.988 2.472 1.00 0.00 C ATOM 557 O CYS A 40 -0.395 -12.233 3.202 1.00 0.00 O ATOM 558 CB CYS A 40 -1.893 -9.611 3.072 1.00 0.00 C ATOM 559 SG CYS A 40 -1.495 -8.787 1.496 1.00 0.00 S ATOM 0 H CYS A 40 -2.359 -12.021 4.763 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.237 -11.023 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.620 -9.003 3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.992 -9.649 3.684 1.00 0.00 H new ATOM 564 N PRO A 41 -1.507 -12.561 1.270 1.00 0.00 N ATOM 565 CA PRO A 41 -0.530 -13.496 0.705 1.00 0.00 C ATOM 566 C PRO A 41 0.757 -12.807 0.251 1.00 0.00 C ATOM 567 O PRO A 41 0.798 -11.584 0.071 1.00 0.00 O ATOM 568 CB PRO A 41 -1.271 -14.094 -0.494 1.00 0.00 C ATOM 569 CG PRO A 41 -2.241 -13.043 -0.898 1.00 0.00 C ATOM 570 CD PRO A 41 -2.662 -12.361 0.375 1.00 0.00 C ATOM 0 HA PRO A 41 -0.204 -14.233 1.439 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.584 -14.332 -1.306 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -1.779 -15.020 -0.224 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.784 -12.334 -1.588 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.099 -13.479 -1.410 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.867 -11.303 0.215 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.570 -12.803 0.786 1.00 0.00 H new ATOM 578 N GLY A 42 1.788 -13.610 0.027 1.00 0.00 N ATOM 579 CA GLY A 42 3.098 -13.090 -0.319 1.00 0.00 C ATOM 580 C GLY A 42 3.183 -12.579 -1.740 1.00 0.00 C ATOM 581 O GLY A 42 4.261 -12.221 -2.207 1.00 0.00 O ATOM 0 H GLY A 42 1.739 -14.627 0.080 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.353 -12.282 0.366 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.842 -13.874 -0.177 1.00 0.00 H new ATOM 585 N ASP A 43 2.055 -12.536 -2.435 1.00 0.00 N ATOM 586 CA ASP A 43 2.026 -12.024 -3.793 1.00 0.00 C ATOM 587 C ASP A 43 1.689 -10.553 -3.744 1.00 0.00 C ATOM 588 O ASP A 43 1.972 -9.795 -4.672 1.00 0.00 O ATOM 589 CB ASP A 43 0.986 -12.761 -4.639 1.00 0.00 C ATOM 590 CG ASP A 43 1.255 -14.247 -4.737 1.00 0.00 C ATOM 591 OD1 ASP A 43 2.054 -14.653 -5.604 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.658 -15.012 -3.951 1.00 0.00 O ATOM 0 H ASP A 43 1.151 -12.849 -2.080 1.00 0.00 H new ATOM 0 HA ASP A 43 3.003 -12.179 -4.252 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.003 -12.603 -4.209 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.970 -12.333 -5.641 1.00 0.00 H new ATOM 597 N TYR A 44 1.081 -10.160 -2.637 1.00 0.00 N ATOM 598 CA TYR A 44 0.698 -8.781 -2.423 1.00 0.00 C ATOM 599 C TYR A 44 1.593 -8.154 -1.370 1.00 0.00 C ATOM 600 O TYR A 44 1.382 -7.026 -0.952 1.00 0.00 O ATOM 601 CB TYR A 44 -0.766 -8.702 -1.995 1.00 0.00 C ATOM 602 CG TYR A 44 -1.712 -9.379 -2.963 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.471 -9.352 -4.327 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.841 -10.047 -2.513 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.328 -9.965 -5.220 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.708 -10.664 -3.397 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.446 -10.621 -4.751 1.00 0.00 C ATOM 608 OH TYR A 44 -4.306 -11.233 -5.633 1.00 0.00 O ATOM 0 H TYR A 44 0.842 -10.786 -1.868 1.00 0.00 H new ATOM 0 HA TYR A 44 0.816 -8.230 -3.356 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.875 -9.160 -1.012 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.051 -7.655 -1.892 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.595 -8.841 -4.700 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.047 -10.086 -1.454 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.123 -9.931 -6.280 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.585 -11.176 -3.029 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.041 -11.650 -5.137 1.00 0.00 H new ATOM 618 N ALA A 45 2.596 -8.902 -0.949 1.00 0.00 N ATOM 619 CA ALA A 45 3.552 -8.418 0.030 1.00 0.00 C ATOM 620 C ALA A 45 4.958 -8.496 -0.539 1.00 0.00 C ATOM 621 O ALA A 45 5.942 -8.457 0.197 1.00 0.00 O ATOM 622 CB ALA A 45 3.455 -9.239 1.306 1.00 0.00 C ATOM 0 H ALA A 45 2.770 -9.854 -1.272 1.00 0.00 H new ATOM 0 HA ALA A 45 3.324 -7.379 0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 45 4.177 -8.867 2.034 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.449 -9.155 1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.670 -10.284 1.083 1.00 0.00 H new ATOM 628 N ASN A 46 5.036 -8.589 -1.856 1.00 0.00 N ATOM 629 CA ASN A 46 6.302 -8.785 -2.544 1.00 0.00 C ATOM 630 C ASN A 46 7.156 -7.528 -2.478 1.00 0.00 C ATOM 631 O ASN A 46 8.149 -7.525 -1.718 1.00 0.00 O ATOM 632 CB ASN A 46 6.053 -9.183 -4.001 1.00 0.00 C ATOM 633 CG ASN A 46 7.327 -9.558 -4.737 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.422 -9.412 -5.956 1.00 0.00 O ATOM 635 ND2 ASN A 46 8.310 -10.058 -4.006 1.00 0.00 N ATOM 636 OXT ASN A 46 6.815 -6.542 -3.157 1.00 0.00 O ATOM 0 H ASN A 46 4.228 -8.531 -2.476 1.00 0.00 H new ATOM 0 HA ASN A 46 6.843 -9.589 -2.045 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.362 -10.025 -4.029 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.569 -8.356 -4.521 1.00 0.00 H new ATOM 0 HD21 ASN A 46 9.184 -10.338 -4.450 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.193 -10.164 -2.998 1.00 0.00 H new TER 643 ASN A 46