USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 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+ 163:sc= 1.42 (180deg=1.09) USER MOD Single : A 1 THR OG1 : rot 154:sc= 1.35 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.499 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.265 K(o=-0.27,f=-0.94) USER MOD Single : A 14 ASN : amide:sc= -0.0626 K(o=-0.063,f=-1.4!) USER MOD Single : A 21 THR OG1 : rot -106:sc= -1.14 USER MOD Single : A 28 THR OG1 : rot 83:sc= 1.22 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -82:sc= 1.24 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0605 USER MOD Single : A 44 TYR OH : rot -128:sc= 1.22 USER MOD Single : A 46 ASN :FLIP amide:sc= -0.718 F(o=-3.6!,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.361 -3.298 7.846 1.00 0.00 N ATOM 2 CA THR A 1 -5.230 -4.033 7.264 1.00 0.00 C ATOM 3 C THR A 1 -4.719 -3.328 6.014 1.00 0.00 C ATOM 4 O THR A 1 -5.486 -3.043 5.091 1.00 0.00 O ATOM 5 CB THR A 1 -5.648 -5.464 6.904 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.622 -5.934 7.847 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.446 -6.391 6.922 1.00 0.00 C ATOM 0 H1 THR A 1 -6.875 -3.917 8.505 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.007 -2.465 8.358 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.003 -2.991 7.087 1.00 0.00 H new ATOM 0 HA THR A 1 -4.433 -4.067 8.007 1.00 0.00 H new ATOM 0 HB THR A 1 -6.076 -5.458 5.901 1.00 0.00 H new ATOM 0 HG1 THR A 1 -7.177 -6.624 7.427 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.762 -7.402 6.664 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.709 -6.045 6.197 1.00 0.00 H new ATOM 0 HG23 THR A 1 -4.003 -6.392 7.918 1.00 0.00 H new ATOM 17 N THR A 2 -3.430 -3.030 5.994 1.00 0.00 N ATOM 18 CA THR A 2 -2.808 -2.417 4.836 1.00 0.00 C ATOM 19 C THR A 2 -1.918 -3.431 4.121 1.00 0.00 C ATOM 20 O THR A 2 -0.859 -3.819 4.624 1.00 0.00 O ATOM 21 CB THR A 2 -1.970 -1.196 5.236 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.680 -0.416 6.215 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.663 -0.328 4.025 1.00 0.00 C ATOM 0 H THR A 2 -2.793 -3.204 6.771 1.00 0.00 H new ATOM 0 HA THR A 2 -3.602 -2.087 4.166 1.00 0.00 H new ATOM 0 HB THR A 2 -1.030 -1.551 5.658 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.140 0.361 6.468 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.068 0.531 4.335 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.105 -0.911 3.292 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.596 0.018 3.580 1.00 0.00 H new ATOM 31 N CYS A 3 -2.354 -3.850 2.949 1.00 0.00 N ATOM 32 CA CYS A 3 -1.675 -4.907 2.208 1.00 0.00 C ATOM 33 C CYS A 3 -1.000 -4.353 0.958 1.00 0.00 C ATOM 34 O CYS A 3 -1.639 -4.165 -0.079 1.00 0.00 O ATOM 35 CB CYS A 3 -2.671 -6.004 1.824 1.00 0.00 C ATOM 36 SG CYS A 3 -3.668 -6.619 3.222 1.00 0.00 S ATOM 0 H CYS A 3 -3.180 -3.475 2.483 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.905 -5.332 2.852 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.340 -5.620 1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.125 -6.839 1.384 1.00 0.00 H new ATOM 41 N CYS A 4 0.290 -4.076 1.064 1.00 0.00 N ATOM 42 CA CYS A 4 1.055 -3.571 -0.063 1.00 0.00 C ATOM 43 C CYS A 4 1.973 -4.665 -0.594 1.00 0.00 C ATOM 44 O CYS A 4 2.592 -5.381 0.188 1.00 0.00 O ATOM 45 CB CYS A 4 1.893 -2.359 0.359 1.00 0.00 C ATOM 46 SG CYS A 4 0.968 -1.048 1.234 1.00 0.00 S ATOM 0 H CYS A 4 0.830 -4.193 1.922 1.00 0.00 H new ATOM 0 HA CYS A 4 0.361 -3.265 -0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.703 -2.702 1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.353 -1.927 -0.530 1.00 0.00 H new ATOM 51 N PRO A 5 2.030 -4.851 -1.920 1.00 0.00 N ATOM 52 CA PRO A 5 2.998 -5.745 -2.550 1.00 0.00 C ATOM 53 C PRO A 5 4.353 -5.073 -2.703 1.00 0.00 C ATOM 54 O PRO A 5 4.442 -3.848 -2.630 1.00 0.00 O ATOM 55 CB PRO A 5 2.398 -6.028 -3.934 1.00 0.00 C ATOM 56 CG PRO A 5 1.074 -5.328 -3.958 1.00 0.00 C ATOM 57 CD PRO A 5 1.145 -4.252 -2.912 1.00 0.00 C ATOM 0 HA PRO A 5 3.166 -6.645 -1.959 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.050 -5.658 -4.725 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.277 -7.099 -4.096 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.878 -4.901 -4.942 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.263 -6.024 -3.745 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.549 -3.322 -3.311 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.164 -4.021 -2.497 1.00 0.00 H new ATOM 65 N SER A 6 5.376 -5.880 -2.975 1.00 0.00 N ATOM 66 CA SER A 6 6.752 -5.422 -3.108 1.00 0.00 C ATOM 67 C SER A 6 7.270 -4.691 -1.862 1.00 0.00 C ATOM 68 O SER A 6 6.678 -3.725 -1.381 1.00 0.00 O ATOM 69 CB SER A 6 6.854 -4.554 -4.354 1.00 0.00 C ATOM 70 OG SER A 6 8.056 -3.797 -4.387 1.00 0.00 O ATOM 0 H SER A 6 5.268 -6.885 -3.111 1.00 0.00 H new ATOM 0 HA SER A 6 7.396 -6.295 -3.209 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.801 -5.187 -5.240 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.000 -3.878 -4.394 1.00 0.00 H new ATOM 0 HG SER A 6 8.080 -3.256 -5.204 1.00 0.00 H new ATOM 76 N ILE A 7 8.403 -5.152 -1.348 1.00 0.00 N ATOM 77 CA ILE A 7 9.029 -4.517 -0.197 1.00 0.00 C ATOM 78 C ILE A 7 9.485 -3.114 -0.576 1.00 0.00 C ATOM 79 O ILE A 7 9.518 -2.204 0.257 1.00 0.00 O ATOM 80 CB ILE A 7 10.229 -5.342 0.325 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.772 -6.764 0.668 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.862 -4.668 1.539 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.883 -7.671 1.151 1.00 0.00 C ATOM 0 H ILE A 7 8.906 -5.962 -1.710 1.00 0.00 H new ATOM 0 HA ILE A 7 8.292 -4.462 0.604 1.00 0.00 H new ATOM 0 HB ILE A 7 10.986 -5.396 -0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.001 -6.711 1.437 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.312 -7.209 -0.214 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.704 -5.266 1.889 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.213 -3.674 1.261 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.122 -4.582 2.335 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.477 -8.658 1.372 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.645 -7.758 0.376 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.329 -7.252 2.053 1.00 0.00 H new ATOM 95 N VAL A 8 9.798 -2.939 -1.854 1.00 0.00 N ATOM 96 CA VAL A 8 10.194 -1.641 -2.374 1.00 0.00 C ATOM 97 C VAL A 8 8.986 -0.715 -2.410 1.00 0.00 C ATOM 98 O VAL A 8 9.064 0.442 -1.995 1.00 0.00 O ATOM 99 CB VAL A 8 10.791 -1.753 -3.792 1.00 0.00 C ATOM 100 CG1 VAL A 8 11.220 -0.386 -4.317 1.00 0.00 C ATOM 101 CG2 VAL A 8 11.955 -2.734 -3.808 1.00 0.00 C ATOM 0 H VAL A 8 9.784 -3.685 -2.550 1.00 0.00 H new ATOM 0 HA VAL A 8 10.961 -1.237 -1.713 1.00 0.00 H new ATOM 0 HB VAL A 8 10.016 -2.134 -4.457 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.637 -0.495 -5.318 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.356 0.277 -4.354 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.974 0.038 -3.654 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.362 -2.799 -4.817 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.731 -2.389 -3.125 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.606 -3.718 -3.494 1.00 0.00 H new ATOM 111 N ALA A 9 7.862 -1.237 -2.890 1.00 0.00 N ATOM 112 CA ALA A 9 6.630 -0.461 -2.942 1.00 0.00 C ATOM 113 C ALA A 9 6.131 -0.147 -1.538 1.00 0.00 C ATOM 114 O ALA A 9 5.554 0.913 -1.301 1.00 0.00 O ATOM 115 CB ALA A 9 5.561 -1.178 -3.745 1.00 0.00 C ATOM 0 H ALA A 9 7.779 -2.189 -3.247 1.00 0.00 H new ATOM 0 HA ALA A 9 6.850 0.480 -3.446 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.654 -0.573 -3.765 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.915 -1.335 -4.764 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.344 -2.142 -3.284 1.00 0.00 H new ATOM 121 N ARG A 10 6.357 -1.071 -0.608 1.00 0.00 N ATOM 122 CA ARG A 10 6.081 -0.821 0.803 1.00 0.00 C ATOM 123 C ARG A 10 6.820 0.437 1.273 1.00 0.00 C ATOM 124 O ARG A 10 6.232 1.312 1.914 1.00 0.00 O ATOM 125 CB ARG A 10 6.493 -2.042 1.639 1.00 0.00 C ATOM 126 CG ARG A 10 6.597 -1.782 3.138 1.00 0.00 C ATOM 127 CD ARG A 10 5.274 -1.353 3.748 1.00 0.00 C ATOM 128 NE ARG A 10 4.282 -2.424 3.734 1.00 0.00 N ATOM 129 CZ ARG A 10 3.086 -2.331 4.307 1.00 0.00 C ATOM 130 NH1 ARG A 10 2.754 -1.234 4.974 1.00 0.00 N ATOM 131 NH2 ARG A 10 2.243 -3.352 4.227 1.00 0.00 N ATOM 0 H ARG A 10 6.730 -1.999 -0.806 1.00 0.00 H new ATOM 0 HA ARG A 10 5.012 -0.655 0.935 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.770 -2.840 1.472 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.456 -2.404 1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.947 -2.686 3.637 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.344 -1.009 3.318 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.439 -1.028 4.775 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.886 -0.494 3.200 1.00 0.00 H new ATOM 0 HE ARG A 10 4.520 -3.294 3.257 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.416 -0.462 5.047 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.836 -1.163 5.414 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.514 -4.200 3.729 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.323 -3.289 4.664 1.00 0.00 H new ATOM 145 N SER A 11 8.100 0.525 0.925 1.00 0.00 N ATOM 146 CA SER A 11 8.917 1.681 1.276 1.00 0.00 C ATOM 147 C SER A 11 8.398 2.930 0.566 1.00 0.00 C ATOM 148 O SER A 11 8.230 3.982 1.188 1.00 0.00 O ATOM 149 CB SER A 11 10.385 1.420 0.907 1.00 0.00 C ATOM 150 OG SER A 11 11.235 2.444 1.398 1.00 0.00 O ATOM 0 H SER A 11 8.595 -0.194 0.398 1.00 0.00 H new ATOM 0 HA SER A 11 8.854 1.846 2.352 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.698 0.459 1.315 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.482 1.353 -0.177 1.00 0.00 H new ATOM 0 HG SER A 11 12.162 2.248 1.148 1.00 0.00 H new ATOM 156 N ASN A 12 8.131 2.799 -0.732 1.00 0.00 N ATOM 157 CA ASN A 12 7.577 3.893 -1.528 1.00 0.00 C ATOM 158 C ASN A 12 6.314 4.459 -0.883 1.00 0.00 C ATOM 159 O ASN A 12 6.180 5.669 -0.737 1.00 0.00 O ATOM 160 CB ASN A 12 7.259 3.429 -2.953 1.00 0.00 C ATOM 161 CG ASN A 12 8.498 3.125 -3.773 1.00 0.00 C ATOM 162 OD1 ASN A 12 9.558 3.710 -3.565 1.00 0.00 O ATOM 163 ND2 ASN A 12 8.366 2.210 -4.722 1.00 0.00 N ATOM 0 H ASN A 12 8.291 1.940 -1.258 1.00 0.00 H new ATOM 0 HA ASN A 12 8.333 4.677 -1.570 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.634 2.537 -2.907 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.677 4.200 -3.458 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.162 1.969 -5.312 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.468 1.747 -4.863 1.00 0.00 H new ATOM 170 N PHE A 13 5.403 3.570 -0.480 1.00 0.00 N ATOM 171 CA PHE A 13 4.126 3.972 0.116 1.00 0.00 C ATOM 172 C PHE A 13 4.343 4.817 1.368 1.00 0.00 C ATOM 173 O PHE A 13 3.731 5.877 1.532 1.00 0.00 O ATOM 174 CB PHE A 13 3.292 2.729 0.459 1.00 0.00 C ATOM 175 CG PHE A 13 1.965 3.029 1.107 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.895 3.480 0.352 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.784 2.853 2.474 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.324 3.753 0.942 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.565 3.126 3.068 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.490 3.576 2.301 1.00 0.00 C ATOM 0 H PHE A 13 5.527 2.560 -0.556 1.00 0.00 H new ATOM 0 HA PHE A 13 3.588 4.578 -0.613 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.116 2.161 -0.455 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.872 2.090 1.125 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.015 3.620 -0.712 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.605 2.499 3.080 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.148 4.105 0.339 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.439 2.987 4.132 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.443 3.789 2.762 1.00 0.00 H new ATOM 190 N ASN A 14 5.223 4.347 2.240 1.00 0.00 N ATOM 191 CA ASN A 14 5.509 5.034 3.493 1.00 0.00 C ATOM 192 C ASN A 14 6.161 6.395 3.254 1.00 0.00 C ATOM 193 O ASN A 14 5.832 7.374 3.924 1.00 0.00 O ATOM 194 CB ASN A 14 6.402 4.159 4.379 1.00 0.00 C ATOM 195 CG ASN A 14 5.626 3.045 5.059 1.00 0.00 C ATOM 196 OD1 ASN A 14 4.442 3.194 5.361 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.281 1.921 5.306 1.00 0.00 N ATOM 0 H ASN A 14 5.755 3.487 2.102 1.00 0.00 H new ATOM 0 HA ASN A 14 4.562 5.211 4.003 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.198 3.727 3.773 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.879 4.781 5.136 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.804 1.142 5.761 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.262 1.834 5.041 1.00 0.00 H new ATOM 204 N VAL A 15 7.067 6.462 2.284 1.00 0.00 N ATOM 205 CA VAL A 15 7.745 7.715 1.959 1.00 0.00 C ATOM 206 C VAL A 15 6.815 8.643 1.182 1.00 0.00 C ATOM 207 O VAL A 15 6.937 9.865 1.250 1.00 0.00 O ATOM 208 CB VAL A 15 9.031 7.467 1.137 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.753 8.774 0.845 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.956 6.511 1.867 1.00 0.00 C ATOM 0 H VAL A 15 7.349 5.667 1.710 1.00 0.00 H new ATOM 0 HA VAL A 15 8.023 8.187 2.901 1.00 0.00 H new ATOM 0 HB VAL A 15 8.739 7.017 0.188 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.654 8.571 0.266 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.097 9.433 0.276 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.026 9.256 1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.855 6.349 1.272 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.231 6.936 2.832 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.447 5.559 2.022 1.00 0.00 H new ATOM 220 N CYS A 16 5.871 8.054 0.462 1.00 0.00 N ATOM 221 CA CYS A 16 4.924 8.816 -0.342 1.00 0.00 C ATOM 222 C CYS A 16 4.005 9.659 0.540 1.00 0.00 C ATOM 223 O CYS A 16 3.429 10.637 0.081 1.00 0.00 O ATOM 224 CB CYS A 16 4.093 7.879 -1.231 1.00 0.00 C ATOM 225 SG CYS A 16 3.047 8.738 -2.456 1.00 0.00 S ATOM 0 H CYS A 16 5.740 7.043 0.418 1.00 0.00 H new ATOM 0 HA CYS A 16 5.496 9.490 -0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.767 7.203 -1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.457 7.263 -0.595 1.00 0.00 H new ATOM 230 N ARG A 17 3.895 9.304 1.817 1.00 0.00 N ATOM 231 CA ARG A 17 3.010 10.029 2.724 1.00 0.00 C ATOM 232 C ARG A 17 3.722 11.245 3.323 1.00 0.00 C ATOM 233 O ARG A 17 3.161 11.965 4.150 1.00 0.00 O ATOM 234 CB ARG A 17 2.506 9.100 3.835 1.00 0.00 C ATOM 235 CG ARG A 17 1.334 9.665 4.625 1.00 0.00 C ATOM 236 CD ARG A 17 0.172 10.004 3.713 1.00 0.00 C ATOM 237 NE ARG A 17 -0.964 10.537 4.458 1.00 0.00 N ATOM 238 CZ ARG A 17 -1.957 11.226 3.908 1.00 0.00 C ATOM 239 NH1 ARG A 17 -1.910 11.558 2.623 1.00 0.00 N ATOM 240 NH2 ARG A 17 -2.982 11.603 4.660 1.00 0.00 N ATOM 0 H ARG A 17 4.401 8.528 2.244 1.00 0.00 H new ATOM 0 HA ARG A 17 2.153 10.385 2.153 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.209 8.149 3.393 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.327 8.891 4.521 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.013 8.940 5.373 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.651 10.559 5.162 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.494 10.734 2.970 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.136 9.111 3.170 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.997 10.370 5.464 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.109 11.284 2.054 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.675 12.087 2.205 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.003 11.363 5.651 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.750 12.133 4.247 1.00 0.00 H new ATOM 254 N LEU A 18 4.963 11.466 2.906 1.00 0.00 N ATOM 255 CA LEU A 18 5.719 12.633 3.349 1.00 0.00 C ATOM 256 C LEU A 18 5.296 13.894 2.577 1.00 0.00 C ATOM 257 O LEU A 18 5.026 14.922 3.195 1.00 0.00 O ATOM 258 CB LEU A 18 7.235 12.394 3.231 1.00 0.00 C ATOM 259 CG LEU A 18 8.107 13.582 3.634 1.00 0.00 C ATOM 260 CD1 LEU A 18 7.954 13.881 5.117 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.563 13.320 3.288 1.00 0.00 C ATOM 0 H LEU A 18 5.467 10.855 2.263 1.00 0.00 H new ATOM 0 HA LEU A 18 5.490 12.794 4.402 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.503 11.539 3.851 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.467 12.125 2.200 1.00 0.00 H new ATOM 0 HG LEU A 18 7.774 14.455 3.073 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.583 14.730 5.384 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.913 14.118 5.335 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.256 13.009 5.697 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.167 14.178 3.583 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.909 12.433 3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.659 13.161 2.214 1.00 0.00 H new ATOM 273 N PRO A 19 5.237 13.860 1.223 1.00 0.00 N ATOM 274 CA PRO A 19 4.730 14.997 0.445 1.00 0.00 C ATOM 275 C PRO A 19 3.224 15.184 0.615 1.00 0.00 C ATOM 276 O PRO A 19 2.527 14.285 1.089 1.00 0.00 O ATOM 277 CB PRO A 19 5.058 14.638 -1.010 1.00 0.00 C ATOM 278 CG PRO A 19 5.995 13.480 -0.937 1.00 0.00 C ATOM 279 CD PRO A 19 5.674 12.766 0.343 1.00 0.00 C ATOM 0 HA PRO A 19 5.182 15.934 0.770 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.155 14.377 -1.562 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.516 15.481 -1.528 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.866 12.820 -1.795 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.032 13.816 -0.946 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.891 12.020 0.205 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.543 12.245 0.745 1.00 0.00 H new ATOM 287 N GLY A 20 2.721 16.347 0.218 1.00 0.00 N ATOM 288 CA GLY A 20 1.301 16.630 0.356 1.00 0.00 C ATOM 289 C GLY A 20 0.459 15.985 -0.731 1.00 0.00 C ATOM 290 O GLY A 20 -0.395 16.632 -1.338 1.00 0.00 O ATOM 0 H GLY A 20 3.269 17.100 -0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.959 16.278 1.329 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.147 17.709 0.335 1.00 0.00 H new ATOM 294 N THR A 21 0.686 14.705 -0.962 1.00 0.00 N ATOM 295 CA THR A 21 -0.034 13.964 -1.981 1.00 0.00 C ATOM 296 C THR A 21 -1.029 13.008 -1.325 1.00 0.00 C ATOM 297 O THR A 21 -0.774 12.494 -0.233 1.00 0.00 O ATOM 298 CB THR A 21 0.946 13.185 -2.891 1.00 0.00 C ATOM 299 OG1 THR A 21 0.234 12.431 -3.879 1.00 0.00 O ATOM 300 CG2 THR A 21 1.823 12.253 -2.074 1.00 0.00 C ATOM 0 H THR A 21 1.373 14.151 -0.450 1.00 0.00 H new ATOM 0 HA THR A 21 -0.581 14.672 -2.603 1.00 0.00 H new ATOM 0 HB THR A 21 1.580 13.916 -3.392 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.258 11.480 -3.644 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.502 11.718 -2.738 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.401 12.834 -1.355 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.196 11.537 -1.542 1.00 0.00 H new ATOM 308 N PRO A 22 -2.189 12.784 -1.967 1.00 0.00 N ATOM 309 CA PRO A 22 -3.230 11.894 -1.440 1.00 0.00 C ATOM 310 C PRO A 22 -2.722 10.477 -1.175 1.00 0.00 C ATOM 311 O PRO A 22 -2.048 9.880 -2.018 1.00 0.00 O ATOM 312 CB PRO A 22 -4.285 11.876 -2.549 1.00 0.00 C ATOM 313 CG PRO A 22 -4.061 13.136 -3.313 1.00 0.00 C ATOM 314 CD PRO A 22 -2.583 13.387 -3.254 1.00 0.00 C ATOM 0 HA PRO A 22 -3.603 12.245 -0.478 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.171 11.001 -3.189 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.293 11.839 -2.135 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.400 13.035 -4.344 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.617 13.964 -2.874 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.062 12.923 -4.092 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.354 14.452 -3.286 1.00 0.00 H new ATOM 322 N GLU A 23 -3.072 9.940 -0.013 1.00 0.00 N ATOM 323 CA GLU A 23 -2.657 8.595 0.379 1.00 0.00 C ATOM 324 C GLU A 23 -3.226 7.549 -0.581 1.00 0.00 C ATOM 325 O GLU A 23 -2.567 6.555 -0.903 1.00 0.00 O ATOM 326 CB GLU A 23 -3.077 8.290 1.832 1.00 0.00 C ATOM 327 CG GLU A 23 -4.294 9.071 2.347 1.00 0.00 C ATOM 328 CD GLU A 23 -5.568 8.827 1.567 1.00 0.00 C ATOM 329 OE1 GLU A 23 -5.797 9.538 0.561 1.00 0.00 O ATOM 330 OE2 GLU A 23 -6.344 7.936 1.959 1.00 0.00 O ATOM 0 H GLU A 23 -3.647 10.418 0.681 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.569 8.549 0.325 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.290 7.224 1.914 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.231 8.497 2.487 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.465 8.807 3.391 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.065 10.136 2.321 1.00 0.00 H new ATOM 337 N ALA A 24 -4.442 7.802 -1.048 1.00 0.00 N ATOM 338 CA ALA A 24 -5.118 6.927 -1.998 1.00 0.00 C ATOM 339 C ALA A 24 -4.302 6.749 -3.272 1.00 0.00 C ATOM 340 O ALA A 24 -4.282 5.668 -3.860 1.00 0.00 O ATOM 341 CB ALA A 24 -6.484 7.489 -2.339 1.00 0.00 C ATOM 0 H ALA A 24 -4.988 8.620 -0.779 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.231 5.949 -1.529 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.982 6.829 -3.049 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.083 7.564 -1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.370 8.479 -2.782 1.00 0.00 H new ATOM 347 N LEU A 25 -3.623 7.809 -3.687 1.00 0.00 N ATOM 348 CA LEU A 25 -2.812 7.766 -4.877 1.00 0.00 C ATOM 349 C LEU A 25 -1.572 6.914 -4.627 1.00 0.00 C ATOM 350 O LEU A 25 -1.221 6.065 -5.443 1.00 0.00 O ATOM 351 CB LEU A 25 -2.428 9.187 -5.293 1.00 0.00 C ATOM 352 CG LEU A 25 -1.308 9.269 -6.319 1.00 0.00 C ATOM 353 CD1 LEU A 25 -1.718 8.628 -7.635 1.00 0.00 C ATOM 354 CD2 LEU A 25 -0.880 10.710 -6.533 1.00 0.00 C ATOM 0 H LEU A 25 -3.623 8.710 -3.209 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.379 7.313 -5.690 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.310 9.683 -5.698 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.129 9.743 -4.404 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.456 8.712 -5.928 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.897 8.703 -8.348 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.960 7.578 -7.469 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.592 9.143 -8.034 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.078 10.746 -7.270 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.729 11.292 -6.891 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.525 11.128 -5.591 1.00 0.00 H new ATOM 366 N CYS A 26 -0.932 7.125 -3.480 1.00 0.00 N ATOM 367 CA CYS A 26 0.250 6.353 -3.106 1.00 0.00 C ATOM 368 C CYS A 26 -0.080 4.865 -3.032 1.00 0.00 C ATOM 369 O CYS A 26 0.734 4.022 -3.399 1.00 0.00 O ATOM 370 CB CYS A 26 0.804 6.825 -1.759 1.00 0.00 C ATOM 371 SG CYS A 26 1.170 8.607 -1.690 1.00 0.00 S ATOM 0 H CYS A 26 -1.212 7.825 -2.793 1.00 0.00 H new ATOM 0 HA CYS A 26 1.008 6.511 -3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.085 6.582 -0.977 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.715 6.269 -1.538 1.00 0.00 H new ATOM 376 N ALA A 27 -1.284 4.550 -2.563 1.00 0.00 N ATOM 377 CA ALA A 27 -1.727 3.166 -2.474 1.00 0.00 C ATOM 378 C ALA A 27 -1.967 2.595 -3.864 1.00 0.00 C ATOM 379 O ALA A 27 -1.402 1.566 -4.224 1.00 0.00 O ATOM 380 CB ALA A 27 -2.985 3.060 -1.625 1.00 0.00 C ATOM 0 H ALA A 27 -1.968 5.234 -2.240 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.942 2.582 -1.993 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.300 2.018 -1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.778 3.430 -0.621 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.779 3.656 -2.075 1.00 0.00 H new ATOM 386 N THR A 28 -2.783 3.287 -4.645 1.00 0.00 N ATOM 387 CA THR A 28 -3.129 2.837 -5.986 1.00 0.00 C ATOM 388 C THR A 28 -1.886 2.698 -6.879 1.00 0.00 C ATOM 389 O THR A 28 -1.766 1.735 -7.635 1.00 0.00 O ATOM 390 CB THR A 28 -4.135 3.806 -6.646 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.247 4.023 -5.766 1.00 0.00 O ATOM 392 CG2 THR A 28 -4.633 3.249 -7.973 1.00 0.00 C ATOM 0 H THR A 28 -3.220 4.167 -4.372 1.00 0.00 H new ATOM 0 HA THR A 28 -3.588 1.854 -5.884 1.00 0.00 H new ATOM 0 HB THR A 28 -3.628 4.752 -6.836 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.016 4.714 -5.111 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.340 3.949 -8.419 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.789 3.107 -8.648 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.127 2.292 -7.804 1.00 0.00 H new ATOM 400 N TYR A 29 -0.957 3.643 -6.764 1.00 0.00 N ATOM 401 CA TYR A 29 0.234 3.671 -7.615 1.00 0.00 C ATOM 402 C TYR A 29 1.153 2.481 -7.327 1.00 0.00 C ATOM 403 O TYR A 29 1.812 1.953 -8.225 1.00 0.00 O ATOM 404 CB TYR A 29 0.997 4.982 -7.394 1.00 0.00 C ATOM 405 CG TYR A 29 1.887 5.389 -8.547 1.00 0.00 C ATOM 406 CD1 TYR A 29 1.352 6.013 -9.662 1.00 0.00 C ATOM 407 CD2 TYR A 29 3.259 5.161 -8.522 1.00 0.00 C ATOM 408 CE1 TYR A 29 2.147 6.398 -10.720 1.00 0.00 C ATOM 409 CE2 TYR A 29 4.066 5.546 -9.582 1.00 0.00 C ATOM 410 CZ TYR A 29 3.499 6.163 -10.678 1.00 0.00 C ATOM 411 OH TYR A 29 4.283 6.553 -11.738 1.00 0.00 O ATOM 0 H TYR A 29 -1.005 4.404 -6.087 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.090 3.604 -8.654 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.278 5.780 -7.207 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.607 4.886 -6.496 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.289 6.202 -9.703 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.702 4.677 -7.664 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.708 6.883 -11.579 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.130 5.364 -9.550 1.00 0.00 H new ATOM 0 HH TYR A 29 5.217 6.318 -11.558 1.00 0.00 H new ATOM 421 N THR A 30 1.186 2.057 -6.072 1.00 0.00 N ATOM 422 CA THR A 30 2.035 0.948 -5.660 1.00 0.00 C ATOM 423 C THR A 30 1.287 -0.379 -5.743 1.00 0.00 C ATOM 424 O THR A 30 1.878 -1.451 -5.603 1.00 0.00 O ATOM 425 CB THR A 30 2.547 1.155 -4.224 1.00 0.00 C ATOM 426 OG1 THR A 30 1.447 1.457 -3.352 1.00 0.00 O ATOM 427 CG2 THR A 30 3.569 2.281 -4.168 1.00 0.00 C ATOM 0 H THR A 30 0.633 2.466 -5.319 1.00 0.00 H new ATOM 0 HA THR A 30 2.884 0.918 -6.343 1.00 0.00 H new ATOM 0 HB THR A 30 3.029 0.234 -3.897 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.223 2.408 -3.425 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.915 2.407 -3.142 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.416 2.036 -4.809 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.109 3.207 -4.512 1.00 0.00 H new ATOM 435 N GLY A 31 -0.017 -0.303 -5.971 1.00 0.00 N ATOM 436 CA GLY A 31 -0.819 -1.502 -6.050 1.00 0.00 C ATOM 437 C GLY A 31 -1.173 -2.028 -4.679 1.00 0.00 C ATOM 438 O GLY A 31 -1.487 -3.203 -4.513 1.00 0.00 O ATOM 0 H GLY A 31 -0.531 0.568 -6.102 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.732 -1.293 -6.607 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.276 -2.267 -6.604 1.00 0.00 H new ATOM 442 N CYS A 32 -1.108 -1.153 -3.694 1.00 0.00 N ATOM 443 CA CYS A 32 -1.415 -1.525 -2.327 1.00 0.00 C ATOM 444 C CYS A 32 -2.903 -1.350 -2.057 1.00 0.00 C ATOM 445 O CYS A 32 -3.528 -0.418 -2.564 1.00 0.00 O ATOM 446 CB CYS A 32 -0.594 -0.674 -1.359 1.00 0.00 C ATOM 447 SG CYS A 32 -0.883 -1.053 0.400 1.00 0.00 S ATOM 0 H CYS A 32 -0.844 -0.175 -3.816 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.157 -2.573 -2.178 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.464 -0.812 -1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.822 0.377 -1.535 1.00 0.00 H new ATOM 452 N ILE A 33 -3.467 -2.246 -1.263 1.00 0.00 N ATOM 453 CA ILE A 33 -4.887 -2.190 -0.947 1.00 0.00 C ATOM 454 C ILE A 33 -5.110 -1.885 0.535 1.00 0.00 C ATOM 455 O ILE A 33 -4.414 -2.417 1.408 1.00 0.00 O ATOM 456 CB ILE A 33 -5.605 -3.506 -1.324 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.000 -4.695 -0.577 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.529 -3.742 -2.828 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.738 -5.993 -0.815 1.00 0.00 C ATOM 0 H ILE A 33 -2.966 -3.019 -0.826 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.314 -1.382 -1.541 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.651 -3.413 -1.032 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.961 -4.816 -0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.995 -4.479 0.491 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.039 -4.673 -3.077 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.008 -2.914 -3.351 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.485 -3.808 -3.134 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.255 -6.794 -0.255 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.771 -5.890 -0.483 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.720 -6.232 -1.878 1.00 0.00 H new ATOM 471 N ILE A 34 -6.076 -1.018 0.812 1.00 0.00 N ATOM 472 CA ILE A 34 -6.414 -0.643 2.177 1.00 0.00 C ATOM 473 C ILE A 34 -7.767 -1.220 2.547 1.00 0.00 C ATOM 474 O ILE A 34 -8.804 -0.760 2.071 1.00 0.00 O ATOM 475 CB ILE A 34 -6.455 0.890 2.349 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.131 1.497 1.890 1.00 0.00 C ATOM 477 CG2 ILE A 34 -6.744 1.264 3.800 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.141 3.008 1.818 1.00 0.00 C ATOM 0 H ILE A 34 -6.644 -0.558 0.100 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.641 -1.043 2.833 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.260 1.291 1.733 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.342 1.181 2.572 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.881 1.098 0.907 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.768 2.349 3.898 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.708 0.851 4.097 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.962 0.859 4.443 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.166 3.363 1.485 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.906 3.334 1.113 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.358 3.418 2.804 1.00 0.00 H new ATOM 490 N ILE A 35 -7.757 -2.232 3.392 1.00 0.00 N ATOM 491 CA ILE A 35 -8.988 -2.892 3.789 1.00 0.00 C ATOM 492 C ILE A 35 -9.203 -2.790 5.296 1.00 0.00 C ATOM 493 O ILE A 35 -8.289 -3.033 6.079 1.00 0.00 O ATOM 494 CB ILE A 35 -9.000 -4.375 3.348 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.687 -5.064 3.749 1.00 0.00 C ATOM 496 CG2 ILE A 35 -9.235 -4.476 1.845 1.00 0.00 C ATOM 497 CD1 ILE A 35 -7.595 -6.520 3.334 1.00 0.00 C ATOM 0 H ILE A 35 -6.913 -2.616 3.817 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.808 -2.379 3.286 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.818 -4.887 3.855 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.854 -4.519 3.306 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.571 -4.999 4.831 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -9.241 -5.525 1.547 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -10.194 -4.022 1.595 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.438 -3.953 1.316 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.638 -6.930 3.655 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.405 -7.083 3.798 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.676 -6.595 2.250 1.00 0.00 H new ATOM 509 N PRO A 36 -10.409 -2.387 5.727 1.00 0.00 N ATOM 510 CA PRO A 36 -10.758 -2.297 7.149 1.00 0.00 C ATOM 511 C PRO A 36 -10.963 -3.670 7.783 1.00 0.00 C ATOM 512 O PRO A 36 -10.996 -3.799 9.007 1.00 0.00 O ATOM 513 CB PRO A 36 -12.079 -1.513 7.160 1.00 0.00 C ATOM 514 CG PRO A 36 -12.255 -0.999 5.770 1.00 0.00 C ATOM 515 CD PRO A 36 -11.521 -1.956 4.878 1.00 0.00 C ATOM 0 HA PRO A 36 -9.963 -1.823 7.724 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.912 -2.154 7.449 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.042 -0.694 7.879 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.311 -0.949 5.503 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.854 0.010 5.674 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.150 -2.794 4.576 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.172 -1.474 3.965 1.00 0.00 H new ATOM 523 N GLY A 37 -11.110 -4.685 6.945 1.00 0.00 N ATOM 524 CA GLY A 37 -11.280 -6.039 7.423 1.00 0.00 C ATOM 525 C GLY A 37 -10.529 -7.020 6.553 1.00 0.00 C ATOM 526 O GLY A 37 -10.057 -6.639 5.485 1.00 0.00 O ATOM 0 H GLY A 37 -11.114 -4.591 5.929 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.924 -6.113 8.451 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -12.340 -6.294 7.433 1.00 0.00 H new ATOM 530 N ALA A 38 -10.422 -8.270 7.014 1.00 0.00 N ATOM 531 CA ALA A 38 -9.688 -9.319 6.312 1.00 0.00 C ATOM 532 C ALA A 38 -8.184 -9.104 6.426 1.00 0.00 C ATOM 533 O ALA A 38 -7.698 -7.975 6.490 1.00 0.00 O ATOM 534 CB ALA A 38 -10.119 -9.436 4.850 1.00 0.00 C ATOM 0 H ALA A 38 -10.845 -8.581 7.889 1.00 0.00 H new ATOM 0 HA ALA A 38 -9.933 -10.265 6.796 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.548 -10.228 4.365 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -11.182 -9.673 4.802 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.934 -8.491 4.340 1.00 0.00 H new ATOM 540 N THR A 39 -7.462 -10.202 6.513 1.00 0.00 N ATOM 541 CA THR A 39 -6.013 -10.164 6.582 1.00 0.00 C ATOM 542 C THR A 39 -5.412 -10.122 5.175 1.00 0.00 C ATOM 543 O THR A 39 -6.129 -10.244 4.178 1.00 0.00 O ATOM 544 CB THR A 39 -5.468 -11.388 7.355 1.00 0.00 C ATOM 545 OG1 THR A 39 -4.069 -11.227 7.630 1.00 0.00 O ATOM 546 CG2 THR A 39 -5.686 -12.673 6.568 1.00 0.00 C ATOM 0 H THR A 39 -7.859 -11.141 6.538 1.00 0.00 H new ATOM 0 HA THR A 39 -5.723 -9.260 7.117 1.00 0.00 H new ATOM 0 HB THR A 39 -6.015 -11.456 8.296 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.740 -12.009 8.121 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.294 -13.518 7.134 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.752 -12.817 6.394 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.168 -12.606 5.611 1.00 0.00 H new ATOM 554 N CYS A 40 -4.102 -9.950 5.099 1.00 0.00 N ATOM 555 CA CYS A 40 -3.414 -9.863 3.818 1.00 0.00 C ATOM 556 C CYS A 40 -3.126 -11.247 3.250 1.00 0.00 C ATOM 557 O CYS A 40 -2.771 -12.171 3.985 1.00 0.00 O ATOM 558 CB CYS A 40 -2.101 -9.099 3.968 1.00 0.00 C ATOM 559 SG CYS A 40 -2.296 -7.374 4.516 1.00 0.00 S ATOM 0 H CYS A 40 -3.491 -9.867 5.911 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.071 -9.331 3.130 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.468 -9.625 4.682 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.578 -9.107 3.012 1.00 0.00 H new ATOM 564 N PRO A 41 -3.295 -11.407 1.927 1.00 0.00 N ATOM 565 CA PRO A 41 -2.889 -12.623 1.221 1.00 0.00 C ATOM 566 C PRO A 41 -1.391 -12.857 1.371 1.00 0.00 C ATOM 567 O PRO A 41 -0.627 -11.897 1.456 1.00 0.00 O ATOM 568 CB PRO A 41 -3.248 -12.331 -0.242 1.00 0.00 C ATOM 569 CG PRO A 41 -4.282 -11.261 -0.172 1.00 0.00 C ATOM 570 CD PRO A 41 -3.911 -10.424 1.018 1.00 0.00 C ATOM 0 HA PRO A 41 -3.376 -13.519 1.606 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.375 -12.002 -0.806 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.632 -13.221 -0.741 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.292 -10.664 -1.084 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.279 -11.686 -0.058 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.216 -9.628 0.752 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.783 -9.949 1.467 1.00 0.00 H new ATOM 578 N GLY A 42 -0.980 -14.120 1.398 1.00 0.00 N ATOM 579 CA GLY A 42 0.410 -14.457 1.660 1.00 0.00 C ATOM 580 C GLY A 42 1.389 -13.721 0.767 1.00 0.00 C ATOM 581 O GLY A 42 2.302 -13.049 1.250 1.00 0.00 O ATOM 0 H GLY A 42 -1.589 -14.923 1.242 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.640 -14.232 2.701 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.546 -15.530 1.528 1.00 0.00 H new ATOM 585 N ASP A 43 1.188 -13.828 -0.535 1.00 0.00 N ATOM 586 CA ASP A 43 2.093 -13.223 -1.507 1.00 0.00 C ATOM 587 C ASP A 43 1.845 -11.729 -1.645 1.00 0.00 C ATOM 588 O ASP A 43 2.621 -11.019 -2.279 1.00 0.00 O ATOM 589 CB ASP A 43 1.930 -13.889 -2.872 1.00 0.00 C ATOM 590 CG ASP A 43 2.296 -15.356 -2.847 1.00 0.00 C ATOM 591 OD1 ASP A 43 1.406 -16.186 -2.566 1.00 0.00 O ATOM 592 OD2 ASP A 43 3.470 -15.683 -3.111 1.00 0.00 O ATOM 0 H ASP A 43 0.403 -14.330 -0.949 1.00 0.00 H new ATOM 0 HA ASP A 43 3.109 -13.374 -1.143 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.898 -13.781 -3.205 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.555 -13.374 -3.601 1.00 0.00 H new ATOM 597 N TYR A 44 0.772 -11.256 -1.034 1.00 0.00 N ATOM 598 CA TYR A 44 0.358 -9.870 -1.180 1.00 0.00 C ATOM 599 C TYR A 44 0.634 -9.099 0.111 1.00 0.00 C ATOM 600 O TYR A 44 0.203 -7.958 0.277 1.00 0.00 O ATOM 601 CB TYR A 44 -1.133 -9.825 -1.519 1.00 0.00 C ATOM 602 CG TYR A 44 -1.542 -8.671 -2.408 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.481 -8.789 -3.791 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.002 -7.475 -1.871 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.861 -7.751 -4.612 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.389 -6.430 -2.688 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.314 -6.574 -4.060 1.00 0.00 C ATOM 608 OH TYR A 44 -2.701 -5.541 -4.882 1.00 0.00 O ATOM 0 H TYR A 44 0.169 -11.814 -0.429 1.00 0.00 H new ATOM 0 HA TYR A 44 0.925 -9.403 -1.985 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.409 -10.759 -2.008 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.702 -9.771 -0.591 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.129 -9.711 -4.230 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.058 -7.360 -0.799 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.804 -7.860 -5.685 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.748 -5.507 -2.257 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.238 -4.720 -4.615 1.00 0.00 H new ATOM 618 N ALA A 45 1.344 -9.737 1.032 1.00 0.00 N ATOM 619 CA ALA A 45 1.662 -9.122 2.311 1.00 0.00 C ATOM 620 C ALA A 45 3.140 -8.764 2.405 1.00 0.00 C ATOM 621 O ALA A 45 3.958 -9.575 2.837 1.00 0.00 O ATOM 622 CB ALA A 45 1.268 -10.047 3.451 1.00 0.00 C ATOM 0 H ALA A 45 1.711 -10.682 0.916 1.00 0.00 H new ATOM 0 HA ALA A 45 1.090 -8.197 2.390 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.511 -9.575 4.403 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.197 -10.243 3.407 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.813 -10.987 3.362 1.00 0.00 H new ATOM 628 N ASN A 46 3.483 -7.566 1.956 1.00 0.00 N ATOM 629 CA ASN A 46 4.846 -7.064 2.068 1.00 0.00 C ATOM 630 C ASN A 46 4.854 -5.851 2.988 1.00 0.00 C ATOM 631 O ASN A 46 5.708 -5.791 3.891 1.00 0.00 O ATOM 632 CB ASN A 46 5.441 -6.682 0.697 1.00 0.00 C ATOM 633 CG ASN A 46 5.675 -7.864 -0.235 1.00 0.00 C ATOM 634 OD1 ASN A 46 4.751 -8.808 -0.253 1.00 0.00 O flip ATOM 635 ND2 ASN A 46 6.669 -7.912 -0.957 1.00 0.00 N flip ATOM 636 OXT ASN A 46 3.970 -4.979 2.824 1.00 0.00 O ATOM 0 H ASN A 46 2.833 -6.920 1.508 1.00 0.00 H new ATOM 0 HA ASN A 46 5.466 -7.861 2.479 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.771 -5.975 0.207 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.388 -6.166 0.856 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.364 -7.166 -0.918 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.799 -8.698 -1.595 1.00 0.00 H new TER 643 ASN A 46