USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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+ -111:sc= 0.671 (180deg=-0.133) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.293! USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.134 USER MOD Single : A 6 SER OG : rot 180:sc= 0.211 USER MOD Single : A 11 SER OG : rot -29:sc= 0.106 USER MOD Single : A 12 ASN : amide:sc= 0.719 K(o=0.72,f=-0.072) USER MOD Single : A 14 ASN : amide:sc= -0.01 K(o=-0.01,f=-1.2) USER MOD Single : A 21 THR OG1 : rot -61:sc= 1.18 USER MOD Single : A 22 SER OG : rot -32:sc= 0.00825! USER MOD Single : A 28 THR OG1 : rot -66:sc= 0.603 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -33:sc= 0.602 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.2 K(o=-0.2,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.672 -6.498 -1.111 1.00 0.00 N ATOM 2 CA THR A 1 -6.219 -6.498 -1.111 1.00 0.00 C ATOM 3 C THR A 1 -5.686 -5.067 -1.209 1.00 0.00 C ATOM 4 O THR A 1 -6.397 -4.113 -0.900 1.00 0.00 O ATOM 5 CB THR A 1 -5.746 -7.402 -2.250 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.325 -7.341 -2.176 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.073 -6.826 -3.630 1.00 0.00 C ATOM 0 H1 THR A 1 -8.019 -6.786 -0.174 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.019 -5.542 -1.330 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.019 -7.166 -1.829 1.00 0.00 H new ATOM 0 HA THR A 1 -5.823 -6.895 -0.176 1.00 0.00 H new ATOM 0 HB THR A 1 -6.208 -8.384 -2.148 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.936 -7.902 -2.880 1.00 0.00 H new ATOM 0 HG21 THR A 1 -5.716 -7.507 -4.402 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.152 -6.702 -3.726 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.585 -5.858 -3.745 1.00 0.00 H new ATOM 15 N THR A 2 -4.438 -4.964 -1.642 1.00 0.00 N ATOM 16 CA THR A 2 -3.801 -3.665 -1.785 1.00 0.00 C ATOM 17 C THR A 2 -3.021 -3.596 -3.100 1.00 0.00 C ATOM 18 O THR A 2 -2.144 -4.423 -3.349 1.00 0.00 O ATOM 19 CB THR A 2 -2.932 -3.426 -0.549 1.00 0.00 C ATOM 20 OG1 THR A 2 -3.837 -3.561 0.543 1.00 0.00 O ATOM 21 CG2 THR A 2 -2.440 -1.981 -0.450 1.00 0.00 C ATOM 0 H THR A 2 -3.851 -5.758 -1.898 1.00 0.00 H new ATOM 0 HA THR A 2 -4.540 -2.865 -1.839 1.00 0.00 H new ATOM 0 HB THR A 2 -2.076 -4.100 -0.572 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.356 -3.423 1.386 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.828 -1.865 0.445 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.845 -1.738 -1.330 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.296 -1.308 -0.394 1.00 0.00 H new ATOM 29 N CYS A 3 -3.367 -2.603 -3.905 1.00 0.00 N ATOM 30 CA CYS A 3 -2.710 -2.416 -5.187 1.00 0.00 C ATOM 31 C CYS A 3 -1.666 -1.308 -5.035 1.00 0.00 C ATOM 32 O CYS A 3 -1.865 -0.362 -4.274 1.00 0.00 O ATOM 33 CB CYS A 3 -3.716 -2.103 -6.298 1.00 0.00 C ATOM 34 SG CYS A 3 -4.584 -3.562 -6.981 1.00 0.00 S ATOM 0 H CYS A 3 -4.094 -1.919 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.216 -3.341 -5.483 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.458 -1.405 -5.911 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.194 -1.596 -7.109 1.00 0.00 H new ATOM 39 N CYS A 4 -0.574 -1.463 -5.770 1.00 0.00 N ATOM 40 CA CYS A 4 0.502 -0.488 -5.725 1.00 0.00 C ATOM 41 C CYS A 4 0.914 -0.161 -7.162 1.00 0.00 C ATOM 42 O CYS A 4 0.976 -1.049 -8.011 1.00 0.00 O ATOM 43 CB CYS A 4 1.684 -0.988 -4.892 1.00 0.00 C ATOM 44 SG CYS A 4 2.448 0.274 -3.809 1.00 0.00 S ATOM 0 H CYS A 4 -0.412 -2.249 -6.400 1.00 0.00 H new ATOM 0 HA CYS A 4 0.153 0.420 -5.232 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.349 -1.821 -4.275 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.447 -1.378 -5.566 1.00 0.00 H new ATOM 49 N PRO A 5 1.191 1.149 -7.397 1.00 0.00 N ATOM 50 CA PRO A 5 1.595 1.605 -8.716 1.00 0.00 C ATOM 51 C PRO A 5 3.043 1.209 -9.013 1.00 0.00 C ATOM 52 O PRO A 5 3.446 1.139 -10.173 1.00 0.00 O ATOM 53 CB PRO A 5 1.382 3.109 -8.695 1.00 0.00 C ATOM 54 CG PRO A 5 1.311 3.500 -7.228 1.00 0.00 C ATOM 55 CD PRO A 5 1.128 2.229 -6.415 1.00 0.00 C ATOM 0 HA PRO A 5 1.014 1.146 -9.516 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.199 3.626 -9.198 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.464 3.381 -9.216 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.221 4.018 -6.927 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.482 4.186 -7.056 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.909 2.125 -5.661 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.174 2.230 -5.888 1.00 0.00 H new ATOM 63 N SER A 6 3.786 0.962 -7.944 1.00 0.00 N ATOM 64 CA SER A 6 5.181 0.575 -8.076 1.00 0.00 C ATOM 65 C SER A 6 5.569 -0.375 -6.941 1.00 0.00 C ATOM 66 O SER A 6 4.925 -0.393 -5.894 1.00 0.00 O ATOM 67 CB SER A 6 6.094 1.802 -8.077 1.00 0.00 C ATOM 68 OG SER A 6 6.284 2.328 -6.766 1.00 0.00 O ATOM 0 H SER A 6 3.449 1.022 -6.983 1.00 0.00 H new ATOM 0 HA SER A 6 5.306 0.062 -9.030 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.061 1.534 -8.504 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.665 2.572 -8.718 1.00 0.00 H new ATOM 0 HG SER A 6 6.874 3.109 -6.809 1.00 0.00 H new ATOM 74 N ILE A 7 6.621 -1.141 -7.189 1.00 0.00 N ATOM 75 CA ILE A 7 7.104 -2.092 -6.201 1.00 0.00 C ATOM 76 C ILE A 7 7.856 -1.340 -5.101 1.00 0.00 C ATOM 77 O ILE A 7 7.954 -1.819 -3.972 1.00 0.00 O ATOM 78 CB ILE A 7 7.932 -3.189 -6.873 1.00 0.00 C ATOM 79 CG1 ILE A 7 8.016 -4.433 -5.987 1.00 0.00 C ATOM 80 CG2 ILE A 7 9.317 -2.669 -7.264 1.00 0.00 C ATOM 81 CD1 ILE A 7 8.674 -5.595 -6.734 1.00 0.00 C ATOM 0 H ILE A 7 7.153 -1.123 -8.059 1.00 0.00 H new ATOM 0 HA ILE A 7 6.268 -2.603 -5.724 1.00 0.00 H new ATOM 0 HB ILE A 7 7.427 -3.483 -7.793 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.587 -4.205 -5.087 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.016 -4.723 -5.665 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.885 -3.469 -7.740 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.210 -1.837 -7.960 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.844 -2.331 -6.372 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.721 -6.467 -6.081 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.087 -5.837 -7.620 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.683 -5.311 -7.033 1.00 0.00 H new ATOM 93 N VAL A 8 8.368 -0.175 -5.469 1.00 0.00 N ATOM 94 CA VAL A 8 9.109 0.647 -4.527 1.00 0.00 C ATOM 95 C VAL A 8 8.161 1.139 -3.431 1.00 0.00 C ATOM 96 O VAL A 8 8.525 1.162 -2.256 1.00 0.00 O ATOM 97 CB VAL A 8 9.810 1.788 -5.268 1.00 0.00 C ATOM 98 CG1 VAL A 8 10.414 2.791 -4.283 1.00 0.00 C ATOM 99 CG2 VAL A 8 10.876 1.249 -6.223 1.00 0.00 C ATOM 0 H VAL A 8 8.285 0.219 -6.406 1.00 0.00 H new ATOM 0 HA VAL A 8 9.891 0.063 -4.042 1.00 0.00 H new ATOM 0 HB VAL A 8 9.061 2.311 -5.863 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.906 3.592 -4.835 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.624 3.211 -3.661 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.143 2.285 -3.650 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.358 2.081 -6.737 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.622 0.690 -5.658 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.409 0.592 -6.956 1.00 0.00 H new ATOM 109 N ALA A 9 6.965 1.520 -3.855 1.00 0.00 N ATOM 110 CA ALA A 9 5.963 2.010 -2.924 1.00 0.00 C ATOM 111 C ALA A 9 5.503 0.861 -2.024 1.00 0.00 C ATOM 112 O ALA A 9 5.063 1.087 -0.898 1.00 0.00 O ATOM 113 CB ALA A 9 4.806 2.639 -3.703 1.00 0.00 C ATOM 0 H ALA A 9 6.667 1.499 -4.830 1.00 0.00 H new ATOM 0 HA ALA A 9 6.383 2.784 -2.282 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.054 3.007 -3.004 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.180 3.468 -4.303 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.358 1.891 -4.357 1.00 0.00 H new ATOM 119 N ARG A 10 5.622 -0.348 -2.555 1.00 0.00 N ATOM 120 CA ARG A 10 5.224 -1.533 -1.815 1.00 0.00 C ATOM 121 C ARG A 10 6.252 -1.848 -0.726 1.00 0.00 C ATOM 122 O ARG A 10 5.909 -2.415 0.311 1.00 0.00 O ATOM 123 CB ARG A 10 5.087 -2.742 -2.742 1.00 0.00 C ATOM 124 CG ARG A 10 4.541 -3.954 -1.985 1.00 0.00 C ATOM 125 CD ARG A 10 3.032 -3.830 -1.765 1.00 0.00 C ATOM 126 NE ARG A 10 2.314 -4.072 -3.037 1.00 0.00 N ATOM 127 CZ ARG A 10 1.000 -4.322 -3.121 1.00 0.00 C ATOM 128 NH1 ARG A 10 0.248 -4.334 -2.012 1.00 0.00 N ATOM 129 NH2 ARG A 10 0.439 -4.559 -4.315 1.00 0.00 N ATOM 0 H ARG A 10 5.988 -0.532 -3.489 1.00 0.00 H new ATOM 0 HA ARG A 10 4.256 -1.329 -1.358 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.422 -2.496 -3.570 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.058 -2.986 -3.174 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.757 -4.864 -2.545 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.046 -4.044 -1.023 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.706 -4.547 -1.011 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.792 -2.837 -1.385 1.00 0.00 H new ATOM 0 HE ARG A 10 2.853 -4.047 -3.903 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.676 -4.153 -1.104 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.752 -4.524 -2.076 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.012 -4.549 -5.159 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.561 -4.749 -4.380 1.00 0.00 H new ATOM 143 N SER A 11 7.491 -1.467 -0.999 1.00 0.00 N ATOM 144 CA SER A 11 8.571 -1.702 -0.056 1.00 0.00 C ATOM 145 C SER A 11 8.418 -0.780 1.155 1.00 0.00 C ATOM 146 O SER A 11 9.047 -0.998 2.190 1.00 0.00 O ATOM 147 CB SER A 11 9.935 -1.491 -0.716 1.00 0.00 C ATOM 148 OG SER A 11 11.006 -1.908 0.126 1.00 0.00 O ATOM 0 H SER A 11 7.771 -0.997 -1.860 1.00 0.00 H new ATOM 0 HA SER A 11 8.516 -2.739 0.276 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.974 -2.046 -1.653 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.058 -0.437 -0.964 1.00 0.00 H new ATOM 0 HG SER A 11 10.742 -1.809 1.065 1.00 0.00 H new ATOM 154 N ASN A 12 7.580 0.232 0.986 1.00 0.00 N ATOM 155 CA ASN A 12 7.336 1.189 2.052 1.00 0.00 C ATOM 156 C ASN A 12 6.166 0.703 2.910 1.00 0.00 C ATOM 157 O ASN A 12 5.817 1.337 3.905 1.00 0.00 O ATOM 158 CB ASN A 12 6.970 2.562 1.487 1.00 0.00 C ATOM 159 CG ASN A 12 8.217 3.309 1.009 1.00 0.00 C ATOM 160 OD1 ASN A 12 8.718 4.212 1.657 1.00 0.00 O ATOM 161 ND2 ASN A 12 8.688 2.882 -0.160 1.00 0.00 N ATOM 0 H ASN A 12 7.061 0.410 0.126 1.00 0.00 H new ATOM 0 HA ASN A 12 8.248 1.274 2.643 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.273 2.444 0.658 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.460 3.149 2.251 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.517 3.316 -0.565 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.220 2.120 -0.651 1.00 0.00 H new ATOM 168 N PHE A 13 5.593 -0.416 2.493 1.00 0.00 N ATOM 169 CA PHE A 13 4.469 -0.994 3.211 1.00 0.00 C ATOM 170 C PHE A 13 4.945 -1.774 4.438 1.00 0.00 C ATOM 171 O PHE A 13 4.133 -2.287 5.206 1.00 0.00 O ATOM 172 CB PHE A 13 3.771 -1.957 2.249 1.00 0.00 C ATOM 173 CG PHE A 13 2.361 -2.359 2.685 1.00 0.00 C ATOM 174 CD1 PHE A 13 1.420 -1.403 2.909 1.00 0.00 C ATOM 175 CD2 PHE A 13 2.048 -3.672 2.850 1.00 0.00 C ATOM 176 CE1 PHE A 13 0.111 -1.776 3.315 1.00 0.00 C ATOM 177 CE2 PHE A 13 0.740 -4.045 3.255 1.00 0.00 C ATOM 178 CZ PHE A 13 -0.201 -3.089 3.479 1.00 0.00 C ATOM 0 H PHE A 13 5.886 -0.938 1.667 1.00 0.00 H new ATOM 0 HA PHE A 13 3.800 -0.204 3.553 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.717 -1.494 1.263 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.379 -2.856 2.147 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.668 -0.360 2.778 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.795 -4.431 2.673 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.636 -1.017 3.493 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.492 -5.088 3.385 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.196 -3.373 3.787 1.00 0.00 H new ATOM 188 N ASN A 14 6.261 -1.838 4.586 1.00 0.00 N ATOM 189 CA ASN A 14 6.855 -2.547 5.706 1.00 0.00 C ATOM 190 C ASN A 14 6.446 -1.861 7.012 1.00 0.00 C ATOM 191 O ASN A 14 6.475 -2.478 8.076 1.00 0.00 O ATOM 192 CB ASN A 14 8.382 -2.530 5.622 1.00 0.00 C ATOM 193 CG ASN A 14 8.870 -3.258 4.367 1.00 0.00 C ATOM 194 OD1 ASN A 14 8.111 -3.891 3.651 1.00 0.00 O ATOM 195 ND2 ASN A 14 10.175 -3.134 4.143 1.00 0.00 N ATOM 0 H ASN A 14 6.932 -1.410 3.948 1.00 0.00 H new ATOM 0 HA ASN A 14 6.504 -3.579 5.676 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.738 -1.500 5.611 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.804 -3.003 6.509 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.598 -3.584 3.331 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.753 -2.589 4.783 1.00 0.00 H new ATOM 202 N VAL A 15 6.075 -0.596 6.887 1.00 0.00 N ATOM 203 CA VAL A 15 5.661 0.180 8.044 1.00 0.00 C ATOM 204 C VAL A 15 4.344 -0.382 8.585 1.00 0.00 C ATOM 205 O VAL A 15 4.050 -0.249 9.772 1.00 0.00 O ATOM 206 CB VAL A 15 5.572 1.662 7.676 1.00 0.00 C ATOM 207 CG1 VAL A 15 5.054 2.490 8.854 1.00 0.00 C ATOM 208 CG2 VAL A 15 6.924 2.188 7.189 1.00 0.00 C ATOM 0 H VAL A 15 6.052 -0.088 6.003 1.00 0.00 H new ATOM 0 HA VAL A 15 6.400 0.101 8.841 1.00 0.00 H new ATOM 0 HB VAL A 15 4.859 1.761 6.858 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.000 3.540 8.565 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.061 2.140 9.136 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.731 2.381 9.701 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.833 3.244 6.934 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.667 2.068 7.978 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.237 1.627 6.308 1.00 0.00 H new ATOM 218 N CYS A 16 3.587 -0.996 7.688 1.00 0.00 N ATOM 219 CA CYS A 16 2.309 -1.578 8.060 1.00 0.00 C ATOM 220 C CYS A 16 2.572 -2.936 8.715 1.00 0.00 C ATOM 221 O CYS A 16 1.734 -3.442 9.459 1.00 0.00 O ATOM 222 CB CYS A 16 1.370 -1.697 6.857 1.00 0.00 C ATOM 223 SG CYS A 16 -0.259 -0.893 7.073 1.00 0.00 S ATOM 0 H CYS A 16 3.834 -1.103 6.704 1.00 0.00 H new ATOM 0 HA CYS A 16 1.802 -0.925 8.770 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.861 -1.263 5.986 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.212 -2.753 6.640 1.00 0.00 H new ATOM 228 N ARG A 17 3.739 -3.486 8.415 1.00 0.00 N ATOM 229 CA ARG A 17 4.123 -4.775 8.966 1.00 0.00 C ATOM 230 C ARG A 17 4.805 -4.590 10.323 1.00 0.00 C ATOM 231 O ARG A 17 4.689 -5.444 11.201 1.00 0.00 O ATOM 232 CB ARG A 17 5.072 -5.516 8.022 1.00 0.00 C ATOM 233 CG ARG A 17 4.442 -5.695 6.639 1.00 0.00 C ATOM 234 CD ARG A 17 3.241 -6.641 6.703 1.00 0.00 C ATOM 235 NE ARG A 17 2.028 -5.894 7.103 1.00 0.00 N ATOM 236 CZ ARG A 17 1.015 -6.425 7.802 1.00 0.00 C ATOM 237 NH1 ARG A 17 0.785 -7.744 7.751 1.00 0.00 N ATOM 238 NH2 ARG A 17 0.233 -5.636 8.552 1.00 0.00 N ATOM 0 H ARG A 17 4.432 -3.063 7.797 1.00 0.00 H new ATOM 0 HA ARG A 17 3.216 -5.367 9.089 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.006 -4.962 7.931 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.320 -6.491 8.442 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.127 -4.727 6.251 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.184 -6.090 5.945 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.085 -7.110 5.732 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.436 -7.442 7.416 1.00 0.00 H new ATOM 0 HE ARG A 17 1.958 -4.914 6.830 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.381 -8.344 7.180 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.014 -8.148 8.283 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.409 -4.632 8.591 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.538 -6.040 9.084 1.00 0.00 H new ATOM 252 N LEU A 18 5.501 -3.470 10.452 1.00 0.00 N ATOM 253 CA LEU A 18 6.201 -3.163 11.687 1.00 0.00 C ATOM 254 C LEU A 18 5.182 -2.951 12.808 1.00 0.00 C ATOM 255 O LEU A 18 3.978 -2.918 12.558 1.00 0.00 O ATOM 256 CB LEU A 18 7.148 -1.978 11.486 1.00 0.00 C ATOM 257 CG LEU A 18 8.641 -2.311 11.446 1.00 0.00 C ATOM 258 CD1 LEU A 18 9.003 -3.052 10.157 1.00 0.00 C ATOM 259 CD2 LEU A 18 9.489 -1.053 11.641 1.00 0.00 C ATOM 0 H LEU A 18 5.595 -2.764 9.722 1.00 0.00 H new ATOM 0 HA LEU A 18 6.833 -4.000 11.984 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.882 -1.480 10.554 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.977 -1.262 12.290 1.00 0.00 H new ATOM 0 HG LEU A 18 8.864 -2.981 12.276 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.070 -3.277 10.154 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.436 -3.981 10.100 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.761 -2.426 9.298 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.546 -1.318 11.608 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.269 -0.339 10.847 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.257 -0.604 12.607 1.00 0.00 H new ATOM 271 N PRO A 19 5.715 -2.811 14.051 1.00 0.00 N ATOM 272 CA PRO A 19 4.864 -2.603 15.211 1.00 0.00 C ATOM 273 C PRO A 19 4.321 -1.173 15.244 1.00 0.00 C ATOM 274 O PRO A 19 4.668 -0.394 16.131 1.00 0.00 O ATOM 275 CB PRO A 19 5.743 -2.933 16.407 1.00 0.00 C ATOM 276 CG PRO A 19 7.176 -2.862 15.904 1.00 0.00 C ATOM 277 CD PRO A 19 7.136 -2.845 14.384 1.00 0.00 C ATOM 0 HA PRO A 19 3.975 -3.234 15.200 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.579 -2.225 17.219 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.515 -3.925 16.797 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.670 -1.967 16.283 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.749 -3.718 16.261 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.657 -1.975 13.984 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.620 -3.727 13.965 1.00 0.00 H new ATOM 285 N GLY A 20 3.479 -0.872 14.267 1.00 0.00 N ATOM 286 CA GLY A 20 2.884 0.451 14.173 1.00 0.00 C ATOM 287 C GLY A 20 1.869 0.516 13.030 1.00 0.00 C ATOM 288 O GLY A 20 1.462 -0.515 12.498 1.00 0.00 O ATOM 0 H GLY A 20 3.194 -1.521 13.533 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.394 0.701 15.114 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.665 1.194 14.013 1.00 0.00 H new ATOM 292 N THR A 21 1.490 1.738 12.687 1.00 0.00 N ATOM 293 CA THR A 21 0.530 1.951 11.617 1.00 0.00 C ATOM 294 C THR A 21 0.631 3.383 11.088 1.00 0.00 C ATOM 295 O THR A 21 -0.373 3.975 10.693 1.00 0.00 O ATOM 296 CB THR A 21 -0.859 1.597 12.151 1.00 0.00 C ATOM 297 OG1 THR A 21 -1.732 1.876 11.059 1.00 0.00 O ATOM 298 CG2 THR A 21 -1.324 2.551 13.253 1.00 0.00 C ATOM 0 H THR A 21 1.830 2.591 13.131 1.00 0.00 H new ATOM 0 HA THR A 21 0.739 1.307 10.763 1.00 0.00 H new ATOM 0 HB THR A 21 -0.851 0.577 12.534 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.676 2.827 10.830 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.315 2.255 13.596 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.624 2.512 14.088 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.365 3.567 12.861 1.00 0.00 H new ATOM 306 N SER A 22 1.851 3.899 11.097 1.00 0.00 N ATOM 307 CA SER A 22 2.096 5.251 10.623 1.00 0.00 C ATOM 308 C SER A 22 0.948 6.170 11.046 1.00 0.00 C ATOM 309 O SER A 22 0.548 6.173 12.209 1.00 0.00 O ATOM 310 CB SER A 22 2.265 5.279 9.103 1.00 0.00 C ATOM 311 OG SER A 22 1.013 5.221 8.425 1.00 0.00 O ATOM 0 H SER A 22 2.681 3.405 11.425 1.00 0.00 H new ATOM 0 HA SER A 22 3.023 5.608 11.072 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.792 6.188 8.814 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.885 4.438 8.792 1.00 0.00 H new ATOM 0 HG SER A 22 0.380 4.690 8.952 1.00 0.00 H new ATOM 317 N GLU A 23 0.451 6.926 10.079 1.00 0.00 N ATOM 318 CA GLU A 23 -0.643 7.848 10.337 1.00 0.00 C ATOM 319 C GLU A 23 -1.987 7.153 10.109 1.00 0.00 C ATOM 320 O GLU A 23 -2.816 7.634 9.339 1.00 0.00 O ATOM 321 CB GLU A 23 -0.520 9.101 9.469 1.00 0.00 C ATOM 322 CG GLU A 23 0.492 10.083 10.063 1.00 0.00 C ATOM 323 CD GLU A 23 1.862 9.423 10.231 1.00 0.00 C ATOM 324 OE1 GLU A 23 2.324 9.233 11.366 1.00 0.00 O ATOM 325 OE2 GLU A 23 2.452 9.103 9.130 1.00 0.00 O ATOM 0 H GLU A 23 0.785 6.920 9.115 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.590 8.162 11.380 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.212 8.821 8.462 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.493 9.584 9.382 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.581 10.955 9.415 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.135 10.439 11.029 1.00 0.00 H new ATOM 333 N ALA A 24 -2.160 6.031 10.793 1.00 0.00 N ATOM 334 CA ALA A 24 -3.389 5.265 10.675 1.00 0.00 C ATOM 335 C ALA A 24 -3.414 4.554 9.321 1.00 0.00 C ATOM 336 O ALA A 24 -3.294 3.331 9.256 1.00 0.00 O ATOM 337 CB ALA A 24 -4.590 6.194 10.868 1.00 0.00 C ATOM 0 H ALA A 24 -1.470 5.634 11.431 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.440 4.500 11.450 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.512 5.620 10.780 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.541 6.652 11.856 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.573 6.973 10.106 1.00 0.00 H new ATOM 343 N ILE A 25 -3.569 5.349 8.273 1.00 0.00 N ATOM 344 CA ILE A 25 -3.611 4.810 6.924 1.00 0.00 C ATOM 345 C ILE A 25 -2.192 4.768 6.353 1.00 0.00 C ATOM 346 O ILE A 25 -1.670 5.787 5.902 1.00 0.00 O ATOM 347 CB ILE A 25 -4.598 5.600 6.062 1.00 0.00 C ATOM 348 CG1 ILE A 25 -5.900 5.864 6.821 1.00 0.00 C ATOM 349 CG2 ILE A 25 -4.846 4.895 4.727 1.00 0.00 C ATOM 350 CD1 ILE A 25 -6.522 4.556 7.314 1.00 0.00 C ATOM 0 H ILE A 25 -3.667 6.363 8.330 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.982 3.785 6.934 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.154 6.570 5.837 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.704 6.520 7.669 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.605 6.384 6.172 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -5.551 5.477 4.134 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -3.905 4.802 4.184 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.259 3.903 4.911 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.446 4.772 7.850 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.739 3.912 6.462 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.825 4.051 7.982 1.00 0.00 H new ATOM 362 N CYS A 26 -1.609 3.579 6.389 1.00 0.00 N ATOM 363 CA CYS A 26 -0.261 3.391 5.880 1.00 0.00 C ATOM 364 C CYS A 26 -0.316 3.417 4.352 1.00 0.00 C ATOM 365 O CYS A 26 0.716 3.525 3.691 1.00 0.00 O ATOM 366 CB CYS A 26 0.367 2.099 6.407 1.00 0.00 C ATOM 367 SG CYS A 26 -0.363 0.562 5.735 1.00 0.00 S ATOM 0 H CYS A 26 -2.045 2.736 6.763 1.00 0.00 H new ATOM 0 HA CYS A 26 0.380 4.199 6.233 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.432 2.109 6.177 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.275 2.084 7.493 1.00 0.00 H new ATOM 372 N ALA A 27 -1.531 3.317 3.834 1.00 0.00 N ATOM 373 CA ALA A 27 -1.735 3.328 2.395 1.00 0.00 C ATOM 374 C ALA A 27 -1.221 4.650 1.822 1.00 0.00 C ATOM 375 O ALA A 27 -0.620 4.673 0.749 1.00 0.00 O ATOM 376 CB ALA A 27 -3.215 3.094 2.087 1.00 0.00 C ATOM 0 H ALA A 27 -2.385 3.228 4.385 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.173 2.523 1.921 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.368 3.102 1.008 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.522 2.129 2.490 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.811 3.884 2.544 1.00 0.00 H new ATOM 382 N THR A 28 -1.477 5.718 2.562 1.00 0.00 N ATOM 383 CA THR A 28 -1.048 7.041 2.141 1.00 0.00 C ATOM 384 C THR A 28 0.433 7.250 2.464 1.00 0.00 C ATOM 385 O THR A 28 1.100 8.068 1.834 1.00 0.00 O ATOM 386 CB THR A 28 -1.966 8.070 2.805 1.00 0.00 C ATOM 387 OG1 THR A 28 -1.532 8.097 4.162 1.00 0.00 O ATOM 388 CG2 THR A 28 -3.417 7.593 2.887 1.00 0.00 C ATOM 0 H THR A 28 -1.976 5.695 3.451 1.00 0.00 H new ATOM 0 HA THR A 28 -1.132 7.158 1.061 1.00 0.00 H new ATOM 0 HB THR A 28 -1.923 9.007 2.250 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.727 7.235 4.585 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.026 8.360 3.366 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.795 7.405 1.882 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.465 6.674 3.471 1.00 0.00 H new ATOM 396 N TYR A 29 0.903 6.494 3.446 1.00 0.00 N ATOM 397 CA TYR A 29 2.293 6.586 3.860 1.00 0.00 C ATOM 398 C TYR A 29 3.180 5.674 3.011 1.00 0.00 C ATOM 399 O TYR A 29 4.393 5.867 2.945 1.00 0.00 O ATOM 400 CB TYR A 29 2.332 6.107 5.313 1.00 0.00 C ATOM 401 CG TYR A 29 3.557 6.587 6.093 1.00 0.00 C ATOM 402 CD1 TYR A 29 3.702 7.925 6.396 1.00 0.00 C ATOM 403 CD2 TYR A 29 4.518 5.681 6.494 1.00 0.00 C ATOM 404 CE1 TYR A 29 4.855 8.377 7.131 1.00 0.00 C ATOM 405 CE2 TYR A 29 5.672 6.132 7.228 1.00 0.00 C ATOM 406 CZ TYR A 29 5.783 7.458 7.511 1.00 0.00 C ATOM 407 OH TYR A 29 6.873 7.884 8.204 1.00 0.00 O ATOM 0 H TYR A 29 0.346 5.816 3.966 1.00 0.00 H new ATOM 0 HA TYR A 29 2.661 7.606 3.745 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.432 6.451 5.823 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.309 5.017 5.326 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.950 8.634 6.082 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.404 4.633 6.257 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.980 9.422 7.375 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.432 5.434 7.546 1.00 0.00 H new ATOM 0 HH TYR A 29 7.450 7.119 8.410 1.00 0.00 H new ATOM 417 N THR A 30 2.540 4.699 2.381 1.00 0.00 N ATOM 418 CA THR A 30 3.256 3.757 1.538 1.00 0.00 C ATOM 419 C THR A 30 3.010 4.069 0.061 1.00 0.00 C ATOM 420 O THR A 30 3.807 3.693 -0.798 1.00 0.00 O ATOM 421 CB THR A 30 2.827 2.344 1.939 1.00 0.00 C ATOM 422 OG1 THR A 30 3.761 1.496 1.276 1.00 0.00 O ATOM 423 CG2 THR A 30 1.476 1.949 1.340 1.00 0.00 C ATOM 0 H THR A 30 1.534 4.541 2.438 1.00 0.00 H new ATOM 0 HA THR A 30 4.334 3.839 1.680 1.00 0.00 H new ATOM 0 HB THR A 30 2.776 2.276 3.026 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.022 1.901 0.422 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.220 0.938 1.656 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.709 2.642 1.684 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.536 1.985 0.252 1.00 0.00 H new ATOM 431 N GLY A 31 1.905 4.755 -0.191 1.00 0.00 N ATOM 432 CA GLY A 31 1.545 5.122 -1.550 1.00 0.00 C ATOM 433 C GLY A 31 0.495 4.165 -2.117 1.00 0.00 C ATOM 434 O GLY A 31 -0.422 4.588 -2.819 1.00 0.00 O ATOM 0 H GLY A 31 1.247 5.066 0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.159 6.141 -1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.433 5.108 -2.182 1.00 0.00 H new ATOM 438 N CYS A 32 0.664 2.892 -1.790 1.00 0.00 N ATOM 439 CA CYS A 32 -0.258 1.871 -2.258 1.00 0.00 C ATOM 440 C CYS A 32 -1.672 2.267 -1.831 1.00 0.00 C ATOM 441 O CYS A 32 -1.845 3.084 -0.928 1.00 0.00 O ATOM 442 CB CYS A 32 0.126 0.482 -1.742 1.00 0.00 C ATOM 443 SG CYS A 32 1.883 0.032 -1.986 1.00 0.00 S ATOM 0 H CYS A 32 1.425 2.545 -1.207 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.212 1.808 -3.345 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.104 0.429 -0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.497 -0.261 -2.240 1.00 0.00 H new ATOM 448 N ILE A 33 -2.648 1.670 -2.499 1.00 0.00 N ATOM 449 CA ILE A 33 -4.042 1.951 -2.200 1.00 0.00 C ATOM 450 C ILE A 33 -4.735 0.659 -1.764 1.00 0.00 C ATOM 451 O ILE A 33 -4.409 -0.421 -2.254 1.00 0.00 O ATOM 452 CB ILE A 33 -4.716 2.641 -3.387 1.00 0.00 C ATOM 453 CG1 ILE A 33 -4.805 1.700 -4.590 1.00 0.00 C ATOM 454 CG2 ILE A 33 -4.008 3.952 -3.735 1.00 0.00 C ATOM 455 CD1 ILE A 33 -5.617 2.332 -5.722 1.00 0.00 C ATOM 0 H ILE A 33 -2.501 0.992 -3.247 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.120 2.651 -1.368 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.737 2.894 -3.100 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.802 1.463 -4.946 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.267 0.760 -4.288 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.508 4.422 -4.582 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -4.042 4.623 -2.876 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.969 3.747 -3.995 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.665 1.642 -6.565 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.626 2.546 -5.370 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.139 3.259 -6.039 1.00 0.00 H new ATOM 467 N ILE A 34 -5.680 0.813 -0.847 1.00 0.00 N ATOM 468 CA ILE A 34 -6.422 -0.328 -0.339 1.00 0.00 C ATOM 469 C ILE A 34 -7.781 -0.400 -1.039 1.00 0.00 C ATOM 470 O ILE A 34 -8.505 0.593 -1.100 1.00 0.00 O ATOM 471 CB ILE A 34 -6.519 -0.269 1.187 1.00 0.00 C ATOM 472 CG1 ILE A 34 -5.128 -0.230 1.823 1.00 0.00 C ATOM 473 CG2 ILE A 34 -7.365 -1.423 1.728 1.00 0.00 C ATOM 474 CD1 ILE A 34 -5.217 0.107 3.313 1.00 0.00 C ATOM 0 H ILE A 34 -5.948 1.710 -0.443 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.896 -1.255 -0.566 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.025 0.657 1.462 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.637 -1.195 1.693 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.512 0.512 1.315 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.418 -1.357 2.815 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.371 -1.363 1.312 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.910 -2.372 1.444 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.215 0.129 3.742 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.686 1.083 3.438 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.813 -0.650 3.822 1.00 0.00 H new ATOM 486 N ILE A 35 -8.086 -1.583 -1.551 1.00 0.00 N ATOM 487 CA ILE A 35 -9.344 -1.797 -2.245 1.00 0.00 C ATOM 488 C ILE A 35 -9.945 -3.133 -1.802 1.00 0.00 C ATOM 489 O ILE A 35 -9.232 -4.005 -1.308 1.00 0.00 O ATOM 490 CB ILE A 35 -9.149 -1.682 -3.758 1.00 0.00 C ATOM 491 CG1 ILE A 35 -9.016 -3.064 -4.400 1.00 0.00 C ATOM 492 CG2 ILE A 35 -7.959 -0.779 -4.090 1.00 0.00 C ATOM 493 CD1 ILE A 35 -7.670 -3.704 -4.051 1.00 0.00 C ATOM 0 H ILE A 35 -7.483 -2.404 -1.499 1.00 0.00 H new ATOM 0 HA ILE A 35 -10.061 -1.020 -1.980 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.037 -1.214 -4.182 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -9.828 -3.707 -4.059 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -9.112 -2.977 -5.482 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.842 -0.714 -5.172 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.134 0.217 -3.683 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.052 -1.196 -3.652 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.601 -4.686 -4.520 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.861 -3.071 -4.415 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.588 -3.812 -2.969 1.00 0.00 H new ATOM 505 N PRO A 36 -11.285 -3.254 -2.000 1.00 0.00 N ATOM 506 CA PRO A 36 -11.990 -4.469 -1.627 1.00 0.00 C ATOM 507 C PRO A 36 -11.706 -5.595 -2.623 1.00 0.00 C ATOM 508 O PRO A 36 -10.876 -6.465 -2.361 1.00 0.00 O ATOM 509 CB PRO A 36 -13.457 -4.074 -1.581 1.00 0.00 C ATOM 510 CG PRO A 36 -13.567 -2.783 -2.376 1.00 0.00 C ATOM 511 CD PRO A 36 -12.161 -2.242 -2.583 1.00 0.00 C ATOM 0 HA PRO A 36 -11.667 -4.864 -0.664 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.085 -4.853 -2.013 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.790 -3.929 -0.553 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.051 -2.966 -3.335 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.181 -2.057 -1.842 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.946 -2.094 -3.641 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.032 -1.277 -2.093 1.00 0.00 H new ATOM 519 N GLY A 37 -12.410 -5.543 -3.743 1.00 0.00 N ATOM 520 CA GLY A 37 -12.244 -6.549 -4.779 1.00 0.00 C ATOM 521 C GLY A 37 -11.426 -6.000 -5.950 1.00 0.00 C ATOM 522 O GLY A 37 -10.455 -5.272 -5.747 1.00 0.00 O ATOM 0 H GLY A 37 -13.097 -4.820 -3.957 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.748 -7.426 -4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -13.221 -6.875 -5.135 1.00 0.00 H new ATOM 526 N ALA A 38 -11.849 -6.369 -7.150 1.00 0.00 N ATOM 527 CA ALA A 38 -11.168 -5.922 -8.354 1.00 0.00 C ATOM 528 C ALA A 38 -11.598 -4.490 -8.676 1.00 0.00 C ATOM 529 O ALA A 38 -12.249 -4.247 -9.691 1.00 0.00 O ATOM 530 CB ALA A 38 -11.466 -6.892 -9.499 1.00 0.00 C ATOM 0 H ALA A 38 -12.655 -6.972 -7.315 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.088 -5.916 -8.205 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -10.955 -6.557 -10.402 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -11.115 -7.889 -9.232 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -12.540 -6.922 -9.680 1.00 0.00 H new ATOM 536 N THR A 39 -11.217 -3.578 -7.794 1.00 0.00 N ATOM 537 CA THR A 39 -11.555 -2.177 -7.972 1.00 0.00 C ATOM 538 C THR A 39 -10.337 -1.393 -8.465 1.00 0.00 C ATOM 539 O THR A 39 -10.436 -0.200 -8.748 1.00 0.00 O ATOM 540 CB THR A 39 -12.119 -1.654 -6.649 1.00 0.00 C ATOM 541 OG1 THR A 39 -13.161 -2.572 -6.329 1.00 0.00 O ATOM 542 CG2 THR A 39 -12.839 -0.314 -6.808 1.00 0.00 C ATOM 0 H THR A 39 -10.677 -3.783 -6.953 1.00 0.00 H new ATOM 0 HA THR A 39 -12.318 -2.049 -8.740 1.00 0.00 H new ATOM 0 HB THR A 39 -11.310 -1.547 -5.927 1.00 0.00 H new ATOM 0 HG1 THR A 39 -13.581 -2.309 -5.483 1.00 0.00 H new ATOM 0 HG21 THR A 39 -13.220 0.012 -5.840 1.00 0.00 H new ATOM 0 HG22 THR A 39 -12.142 0.430 -7.193 1.00 0.00 H new ATOM 0 HG23 THR A 39 -13.669 -0.428 -7.505 1.00 0.00 H new ATOM 550 N CYS A 40 -9.217 -2.095 -8.552 1.00 0.00 N ATOM 551 CA CYS A 40 -7.982 -1.480 -9.006 1.00 0.00 C ATOM 552 C CYS A 40 -8.187 -0.991 -10.441 1.00 0.00 C ATOM 553 O CYS A 40 -9.021 -1.527 -11.170 1.00 0.00 O ATOM 554 CB CYS A 40 -6.797 -2.441 -8.895 1.00 0.00 C ATOM 555 SG CYS A 40 -6.494 -3.095 -7.213 1.00 0.00 S ATOM 0 H CYS A 40 -9.139 -3.084 -8.316 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.739 -0.632 -8.366 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.963 -3.280 -9.571 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.898 -1.928 -9.238 1.00 0.00 H new ATOM 560 N PRO A 41 -7.393 0.049 -10.813 1.00 0.00 N ATOM 561 CA PRO A 41 -7.480 0.616 -12.148 1.00 0.00 C ATOM 562 C PRO A 41 -6.820 -0.302 -13.178 1.00 0.00 C ATOM 563 O PRO A 41 -7.158 -0.259 -14.360 1.00 0.00 O ATOM 564 CB PRO A 41 -6.805 1.974 -12.043 1.00 0.00 C ATOM 565 CG PRO A 41 -5.958 1.922 -10.782 1.00 0.00 C ATOM 566 CD PRO A 41 -6.396 0.709 -9.976 1.00 0.00 C ATOM 0 HA PRO A 41 -8.508 0.723 -12.494 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -6.188 2.173 -12.920 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -7.543 2.774 -11.985 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.900 1.850 -11.035 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -6.085 2.834 -10.199 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.555 0.048 -9.766 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -6.818 1.003 -9.015 1.00 0.00 H new ATOM 574 N GLY A 42 -5.891 -1.112 -12.692 1.00 0.00 N ATOM 575 CA GLY A 42 -5.180 -2.039 -13.556 1.00 0.00 C ATOM 576 C GLY A 42 -3.838 -1.455 -14.002 1.00 0.00 C ATOM 577 O GLY A 42 -2.886 -2.194 -14.247 1.00 0.00 O ATOM 0 H GLY A 42 -5.614 -1.146 -11.711 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.014 -2.979 -13.029 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.790 -2.267 -14.430 1.00 0.00 H new ATOM 581 N ASP A 43 -3.805 -0.133 -14.093 1.00 0.00 N ATOM 582 CA ASP A 43 -2.596 0.559 -14.505 1.00 0.00 C ATOM 583 C ASP A 43 -1.487 0.288 -13.486 1.00 0.00 C ATOM 584 O ASP A 43 -0.304 0.349 -13.820 1.00 0.00 O ATOM 585 CB ASP A 43 -2.821 2.071 -14.568 1.00 0.00 C ATOM 586 CG ASP A 43 -3.920 2.521 -15.533 1.00 0.00 C ATOM 587 OD1 ASP A 43 -4.592 1.694 -16.166 1.00 0.00 O ATOM 588 OD2 ASP A 43 -4.077 3.798 -15.622 1.00 0.00 O ATOM 0 H ASP A 43 -4.597 0.477 -13.888 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.319 0.194 -15.494 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -3.067 2.429 -13.568 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.886 2.551 -14.857 1.00 0.00 H new ATOM 594 N TYR A 44 -1.908 -0.005 -12.265 1.00 0.00 N ATOM 595 CA TYR A 44 -0.965 -0.285 -11.195 1.00 0.00 C ATOM 596 C TYR A 44 -0.301 -1.649 -11.393 1.00 0.00 C ATOM 597 O TYR A 44 0.743 -1.927 -10.804 1.00 0.00 O ATOM 598 CB TYR A 44 -1.787 -0.313 -9.905 1.00 0.00 C ATOM 599 CG TYR A 44 -2.031 1.067 -9.292 1.00 0.00 C ATOM 600 CD1 TYR A 44 -2.230 2.160 -10.111 1.00 0.00 C ATOM 601 CD2 TYR A 44 -2.052 1.220 -7.921 1.00 0.00 C ATOM 602 CE1 TYR A 44 -2.460 3.459 -9.535 1.00 0.00 C ATOM 603 CE2 TYR A 44 -2.282 2.519 -7.344 1.00 0.00 C ATOM 604 CZ TYR A 44 -2.474 3.575 -8.180 1.00 0.00 C ATOM 605 OH TYR A 44 -2.692 4.802 -7.635 1.00 0.00 O ATOM 0 H TYR A 44 -2.890 -0.055 -11.992 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.176 0.467 -11.172 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.749 -0.783 -10.109 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.275 -0.939 -9.174 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.213 2.041 -11.184 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.896 0.365 -7.280 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.618 4.322 -10.165 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.302 2.652 -6.272 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.676 4.733 -6.658 1.00 0.00 H new ATOM 615 N ALA A 45 -0.934 -2.465 -12.223 1.00 0.00 N ATOM 616 CA ALA A 45 -0.418 -3.793 -12.506 1.00 0.00 C ATOM 617 C ALA A 45 -0.700 -4.710 -11.314 1.00 0.00 C ATOM 618 O ALA A 45 -1.473 -5.660 -11.426 1.00 0.00 O ATOM 619 CB ALA A 45 1.075 -3.703 -12.831 1.00 0.00 C ATOM 0 H ALA A 45 -1.800 -2.232 -12.709 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.916 -4.220 -13.376 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.462 -4.700 -13.043 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.220 -3.064 -13.702 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.608 -3.281 -11.979 1.00 0.00 H new ATOM 625 N ASN A 46 -0.058 -4.393 -10.199 1.00 0.00 N ATOM 626 CA ASN A 46 -0.231 -5.176 -8.988 1.00 0.00 C ATOM 627 C ASN A 46 -1.190 -4.445 -8.046 1.00 0.00 C ATOM 628 O ASN A 46 -1.109 -3.228 -7.893 1.00 0.00 O ATOM 629 CB ASN A 46 1.100 -5.359 -8.256 1.00 0.00 C ATOM 630 CG ASN A 46 1.648 -4.017 -7.769 1.00 0.00 C ATOM 631 OD1 ASN A 46 1.462 -3.617 -6.631 1.00 0.00 O ATOM 632 ND2 ASN A 46 2.332 -3.344 -8.690 1.00 0.00 N ATOM 0 H ASN A 46 0.583 -3.604 -10.109 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.625 -6.152 -9.271 1.00 0.00 H new ATOM 0 HB2 ASN A 46 0.963 -6.029 -7.407 1.00 0.00 H new ATOM 0 HB3 ASN A 46 1.823 -5.831 -8.921 1.00 0.00 H new ATOM 0 HD21 ASN A 46 2.738 -2.436 -8.462 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.451 -3.736 -9.624 1.00 0.00 H new TER 639 ASN A 46