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 Set 1.1: A 12 ASN : amide:sc= 0.214 K(o=0.51,f=-0.46) USER MOD Set 1.2: A 30 THR OG1 : rot -31:sc= 0.3 USER MOD Single : A 1 THR N :NH3+ 177:sc= 0.631 (180deg=0.629) USER MOD Single : A 1 THR OG1 : rot 118:sc= 1.22 USER MOD Single : A 2 THR OG1 : rot 24:sc= 0.956 USER MOD Single : A 6 SER OG : rot 180:sc= -0.038 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.628 K(o=0.63,f=-0.00095) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00489 USER MOD Single : A 28 THR OG1 : rot 86:sc= 1.29 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 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= -5.96! C(o=-6!,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.204 -1.202 8.272 1.00 0.00 N ATOM 2 CA THR A 1 -4.036 -1.996 7.851 1.00 0.00 C ATOM 3 C THR A 1 -3.954 -2.005 6.329 1.00 0.00 C ATOM 4 O THR A 1 -4.950 -1.743 5.656 1.00 0.00 O ATOM 5 CB THR A 1 -4.151 -3.436 8.389 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.740 -3.414 9.700 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.782 -4.091 8.471 1.00 0.00 C ATOM 0 H1 THR A 1 -5.292 -1.236 9.308 1.00 0.00 H new ATOM 0 H2 THR A 1 -5.081 -0.215 7.967 1.00 0.00 H new ATOM 0 H3 THR A 1 -6.064 -1.594 7.839 1.00 0.00 H new ATOM 0 HA THR A 1 -3.129 -1.548 8.257 1.00 0.00 H new ATOM 0 HB THR A 1 -4.777 -4.010 7.706 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.585 -3.910 9.687 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.887 -5.106 8.853 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.333 -4.121 7.478 1.00 0.00 H new ATOM 0 HG23 THR A 1 -2.143 -3.516 9.141 1.00 0.00 H new ATOM 17 N THR A 2 -2.780 -2.277 5.778 1.00 0.00 N ATOM 18 CA THR A 2 -2.613 -2.222 4.340 1.00 0.00 C ATOM 19 C THR A 2 -1.823 -3.425 3.809 1.00 0.00 C ATOM 20 O THR A 2 -0.974 -3.993 4.504 1.00 0.00 O ATOM 21 CB THR A 2 -1.921 -0.899 3.936 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.083 -0.654 2.537 1.00 0.00 O ATOM 23 CG2 THR A 2 -0.439 -0.916 4.285 1.00 0.00 C ATOM 0 H THR A 2 -1.942 -2.534 6.299 1.00 0.00 H new ATOM 0 HA THR A 2 -3.605 -2.261 3.889 1.00 0.00 H new ATOM 0 HB THR A 2 -2.397 -0.097 4.500 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.874 -1.132 2.211 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.016 0.029 3.987 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.320 -1.053 5.360 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.050 -1.736 3.758 1.00 0.00 H new ATOM 31 N CYS A 3 -2.138 -3.812 2.580 1.00 0.00 N ATOM 32 CA CYS A 3 -1.426 -4.879 1.883 1.00 0.00 C ATOM 33 C CYS A 3 -1.082 -4.427 0.471 1.00 0.00 C ATOM 34 O CYS A 3 -1.974 -4.193 -0.350 1.00 0.00 O ATOM 35 CB CYS A 3 -2.259 -6.166 1.825 1.00 0.00 C ATOM 36 SG CYS A 3 -2.214 -7.182 3.342 1.00 0.00 S ATOM 0 H CYS A 3 -2.894 -3.396 2.037 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.512 -5.094 2.437 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.295 -5.901 1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.908 -6.771 0.989 1.00 0.00 H new ATOM 41 N CYS A 4 0.206 -4.285 0.198 1.00 0.00 N ATOM 42 CA CYS A 4 0.666 -3.819 -1.100 1.00 0.00 C ATOM 43 C CYS A 4 1.240 -4.981 -1.907 1.00 0.00 C ATOM 44 O CYS A 4 1.701 -5.960 -1.330 1.00 0.00 O ATOM 45 CB CYS A 4 1.725 -2.726 -0.922 1.00 0.00 C ATOM 46 SG CYS A 4 1.161 -1.262 0.015 1.00 0.00 S ATOM 0 H CYS A 4 0.954 -4.487 0.862 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.182 -3.403 -1.643 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.589 -3.155 -0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.063 -2.402 -1.907 1.00 0.00 H new ATOM 51 N PRO A 5 1.177 -4.894 -3.249 1.00 0.00 N ATOM 52 CA PRO A 5 1.743 -5.912 -4.163 1.00 0.00 C ATOM 53 C PRO A 5 3.255 -6.116 -3.980 1.00 0.00 C ATOM 54 O PRO A 5 3.737 -6.308 -2.870 1.00 0.00 O ATOM 55 CB PRO A 5 1.450 -5.330 -5.552 1.00 0.00 C ATOM 56 CG PRO A 5 0.302 -4.409 -5.346 1.00 0.00 C ATOM 57 CD PRO A 5 0.508 -3.810 -3.988 1.00 0.00 C ATOM 0 HA PRO A 5 1.310 -6.896 -3.985 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.316 -4.800 -5.949 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.203 -6.116 -6.266 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.275 -3.637 -6.115 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.646 -4.945 -5.399 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.123 -2.911 -4.032 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.437 -3.527 -3.523 1.00 0.00 H new ATOM 65 N SER A 6 4.001 -6.110 -5.080 1.00 0.00 N ATOM 66 CA SER A 6 5.453 -6.231 -5.017 1.00 0.00 C ATOM 67 C SER A 6 6.051 -5.133 -4.130 1.00 0.00 C ATOM 68 O SER A 6 5.410 -4.107 -3.876 1.00 0.00 O ATOM 69 CB SER A 6 6.053 -6.168 -6.427 1.00 0.00 C ATOM 70 OG SER A 6 7.462 -6.317 -6.395 1.00 0.00 O ATOM 0 H SER A 6 3.625 -6.023 -6.024 1.00 0.00 H new ATOM 0 HA SER A 6 5.699 -7.197 -4.576 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.616 -6.952 -7.046 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.796 -5.216 -6.891 1.00 0.00 H new ATOM 0 HG SER A 6 7.816 -6.274 -7.308 1.00 0.00 H new ATOM 76 N ILE A 7 7.291 -5.355 -3.690 1.00 0.00 N ATOM 77 CA ILE A 7 7.981 -4.461 -2.756 1.00 0.00 C ATOM 78 C ILE A 7 7.870 -2.995 -3.187 1.00 0.00 C ATOM 79 O ILE A 7 7.705 -2.101 -2.354 1.00 0.00 O ATOM 80 CB ILE A 7 9.480 -4.825 -2.651 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.653 -6.288 -2.238 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.193 -3.904 -1.666 1.00 0.00 C ATOM 83 CD1 ILE A 7 11.097 -6.741 -2.181 1.00 0.00 C ATOM 0 H ILE A 7 7.847 -6.162 -3.972 1.00 0.00 H new ATOM 0 HA ILE A 7 7.496 -4.588 -1.788 1.00 0.00 H new ATOM 0 HB ILE A 7 9.931 -4.689 -3.634 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.197 -6.436 -1.259 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.111 -6.921 -2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.246 -4.179 -1.608 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.105 -2.872 -2.004 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.738 -4.003 -0.681 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.138 -7.788 -1.881 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.553 -6.627 -3.164 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.640 -6.134 -1.456 1.00 0.00 H new ATOM 95 N VAL A 8 7.947 -2.770 -4.497 1.00 0.00 N ATOM 96 CA VAL A 8 7.915 -1.423 -5.070 1.00 0.00 C ATOM 97 C VAL A 8 6.704 -0.625 -4.579 1.00 0.00 C ATOM 98 O VAL A 8 6.835 0.533 -4.181 1.00 0.00 O ATOM 99 CB VAL A 8 7.892 -1.475 -6.614 1.00 0.00 C ATOM 100 CG1 VAL A 8 7.935 -0.073 -7.206 1.00 0.00 C ATOM 101 CG2 VAL A 8 9.048 -2.315 -7.138 1.00 0.00 C ATOM 0 H VAL A 8 8.033 -3.513 -5.191 1.00 0.00 H new ATOM 0 HA VAL A 8 8.824 -0.922 -4.737 1.00 0.00 H new ATOM 0 HB VAL A 8 6.958 -1.944 -6.924 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.918 -0.137 -8.294 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.070 0.494 -6.862 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.848 0.429 -6.886 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.015 -2.340 -8.227 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.992 -1.878 -6.813 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.966 -3.330 -6.749 1.00 0.00 H new ATOM 111 N ALA A 9 5.536 -1.259 -4.573 1.00 0.00 N ATOM 112 CA ALA A 9 4.303 -0.587 -4.171 1.00 0.00 C ATOM 113 C ALA A 9 4.338 -0.233 -2.688 1.00 0.00 C ATOM 114 O ALA A 9 3.877 0.833 -2.280 1.00 0.00 O ATOM 115 CB ALA A 9 3.097 -1.457 -4.489 1.00 0.00 C ATOM 0 H ALA A 9 5.416 -2.236 -4.841 1.00 0.00 H new ATOM 0 HA ALA A 9 4.217 0.341 -4.737 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.186 -0.942 -4.183 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.061 -1.652 -5.561 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.178 -2.402 -3.951 1.00 0.00 H new ATOM 121 N ARG A 10 4.905 -1.130 -1.893 1.00 0.00 N ATOM 122 CA ARG A 10 5.075 -0.894 -0.464 1.00 0.00 C ATOM 123 C ARG A 10 6.045 0.262 -0.234 1.00 0.00 C ATOM 124 O ARG A 10 5.856 1.080 0.671 1.00 0.00 O ATOM 125 CB ARG A 10 5.580 -2.168 0.219 1.00 0.00 C ATOM 126 CG ARG A 10 6.036 -1.976 1.659 1.00 0.00 C ATOM 127 CD ARG A 10 4.903 -1.521 2.565 1.00 0.00 C ATOM 128 NE ARG A 10 3.919 -2.572 2.796 1.00 0.00 N ATOM 129 CZ ARG A 10 3.143 -2.634 3.876 1.00 0.00 C ATOM 130 NH1 ARG A 10 3.310 -1.774 4.869 1.00 0.00 N ATOM 131 NH2 ARG A 10 2.237 -3.596 3.989 1.00 0.00 N ATOM 0 H ARG A 10 5.257 -2.032 -2.214 1.00 0.00 H new ATOM 0 HA ARG A 10 4.112 -0.626 -0.029 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.786 -2.914 0.199 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.410 -2.571 -0.361 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.447 -2.913 2.036 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.840 -1.241 1.689 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.314 -1.196 3.521 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.410 -0.657 2.119 1.00 0.00 H new ATOM 0 HE ARG A 10 3.820 -3.301 2.090 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.036 -1.060 4.809 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.713 -1.826 5.694 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.134 -4.289 3.248 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.643 -3.642 4.817 1.00 0.00 H new ATOM 145 N SER A 11 7.076 0.323 -1.061 1.00 0.00 N ATOM 146 CA SER A 11 8.046 1.398 -0.991 1.00 0.00 C ATOM 147 C SER A 11 7.371 2.731 -1.311 1.00 0.00 C ATOM 148 O SER A 11 7.485 3.690 -0.547 1.00 0.00 O ATOM 149 CB SER A 11 9.198 1.127 -1.960 1.00 0.00 C ATOM 150 OG SER A 11 10.258 2.050 -1.782 1.00 0.00 O ATOM 0 H SER A 11 7.261 -0.364 -1.792 1.00 0.00 H new ATOM 0 HA SER A 11 8.452 1.451 0.019 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.569 0.113 -1.810 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.833 1.185 -2.985 1.00 0.00 H new ATOM 0 HG SER A 11 10.978 1.847 -2.415 1.00 0.00 H new ATOM 156 N ASN A 12 6.639 2.771 -2.425 1.00 0.00 N ATOM 157 CA ASN A 12 5.912 3.974 -2.832 1.00 0.00 C ATOM 158 C ASN A 12 4.967 4.432 -1.727 1.00 0.00 C ATOM 159 O ASN A 12 4.845 5.627 -1.455 1.00 0.00 O ATOM 160 CB ASN A 12 5.104 3.721 -4.109 1.00 0.00 C ATOM 161 CG ASN A 12 5.970 3.383 -5.306 1.00 0.00 C ATOM 162 OD1 ASN A 12 7.113 3.827 -5.414 1.00 0.00 O ATOM 163 ND2 ASN A 12 5.422 2.596 -6.220 1.00 0.00 N ATOM 0 H ASN A 12 6.534 1.982 -3.063 1.00 0.00 H new ATOM 0 HA ASN A 12 6.650 4.753 -3.024 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.404 2.904 -3.933 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.510 4.606 -4.337 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.951 2.336 -7.053 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.471 2.250 -6.091 1.00 0.00 H new ATOM 170 N PHE A 13 4.304 3.467 -1.095 1.00 0.00 N ATOM 171 CA PHE A 13 3.381 3.743 -0.002 1.00 0.00 C ATOM 172 C PHE A 13 4.086 4.495 1.125 1.00 0.00 C ATOM 173 O PHE A 13 3.614 5.538 1.577 1.00 0.00 O ATOM 174 CB PHE A 13 2.785 2.432 0.524 1.00 0.00 C ATOM 175 CG PHE A 13 1.821 2.605 1.667 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.515 3.008 1.437 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.219 2.351 2.970 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.374 3.159 2.484 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.335 2.501 4.024 1.00 0.00 C ATOM 180 CZ PHE A 13 0.037 2.905 3.779 1.00 0.00 C ATOM 0 H PHE A 13 4.392 2.477 -1.326 1.00 0.00 H new ATOM 0 HA PHE A 13 2.575 4.373 -0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.273 1.925 -0.294 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.597 1.780 0.845 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.188 3.206 0.427 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.232 2.032 3.165 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.388 3.475 2.291 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.659 2.303 5.035 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.656 3.022 4.599 1.00 0.00 H new ATOM 190 N ASN A 14 5.231 3.976 1.552 1.00 0.00 N ATOM 191 CA ASN A 14 5.971 4.563 2.668 1.00 0.00 C ATOM 192 C ASN A 14 6.618 5.889 2.281 1.00 0.00 C ATOM 193 O ASN A 14 6.757 6.785 3.118 1.00 0.00 O ATOM 194 CB ASN A 14 7.032 3.592 3.189 1.00 0.00 C ATOM 195 CG ASN A 14 6.439 2.497 4.055 1.00 0.00 C ATOM 196 OD1 ASN A 14 6.320 2.646 5.269 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.056 1.391 3.443 1.00 0.00 N ATOM 0 H ASN A 14 5.669 3.150 1.144 1.00 0.00 H new ATOM 0 HA ASN A 14 5.252 4.759 3.463 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.554 3.141 2.345 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.775 4.144 3.765 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.647 0.627 3.980 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.170 1.301 2.433 1.00 0.00 H new ATOM 204 N VAL A 15 7.015 6.017 1.018 1.00 0.00 N ATOM 205 CA VAL A 15 7.561 7.275 0.520 1.00 0.00 C ATOM 206 C VAL A 15 6.474 8.343 0.501 1.00 0.00 C ATOM 207 O VAL A 15 6.708 9.493 0.864 1.00 0.00 O ATOM 208 CB VAL A 15 8.168 7.122 -0.895 1.00 0.00 C ATOM 209 CG1 VAL A 15 8.641 8.463 -1.437 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.322 6.133 -0.880 1.00 0.00 C ATOM 0 H VAL A 15 6.969 5.270 0.325 1.00 0.00 H new ATOM 0 HA VAL A 15 8.362 7.575 1.195 1.00 0.00 H new ATOM 0 HB VAL A 15 7.385 6.742 -1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.063 8.325 -2.433 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.797 9.151 -1.493 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.402 8.875 -0.775 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.735 6.040 -1.885 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.097 6.488 -0.201 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.963 5.160 -0.544 1.00 0.00 H new ATOM 220 N CYS A 16 5.279 7.944 0.096 1.00 0.00 N ATOM 221 CA CYS A 16 4.137 8.846 0.056 1.00 0.00 C ATOM 222 C CYS A 16 3.679 9.214 1.470 1.00 0.00 C ATOM 223 O CYS A 16 3.252 10.342 1.725 1.00 0.00 O ATOM 224 CB CYS A 16 2.997 8.193 -0.731 1.00 0.00 C ATOM 225 SG CYS A 16 1.487 9.200 -0.859 1.00 0.00 S ATOM 0 H CYS A 16 5.073 6.994 -0.212 1.00 0.00 H new ATOM 0 HA CYS A 16 4.433 9.768 -0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.352 7.965 -1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.745 7.243 -0.259 1.00 0.00 H new ATOM 230 N ARG A 17 3.799 8.268 2.397 1.00 0.00 N ATOM 231 CA ARG A 17 3.399 8.499 3.782 1.00 0.00 C ATOM 232 C ARG A 17 4.482 9.241 4.559 1.00 0.00 C ATOM 233 O ARG A 17 4.330 9.498 5.752 1.00 0.00 O ATOM 234 CB ARG A 17 3.077 7.169 4.477 1.00 0.00 C ATOM 235 CG ARG A 17 1.799 6.518 3.975 1.00 0.00 C ATOM 236 CD ARG A 17 0.584 7.367 4.308 1.00 0.00 C ATOM 237 NE ARG A 17 0.254 7.340 5.737 1.00 0.00 N ATOM 238 CZ ARG A 17 -0.064 8.418 6.458 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.086 9.621 5.904 1.00 0.00 N ATOM 240 NH2 ARG A 17 -0.386 8.285 7.735 1.00 0.00 N ATOM 0 H ARG A 17 4.169 7.335 2.215 1.00 0.00 H new ATOM 0 HA ARG A 17 2.504 9.121 3.766 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.909 6.480 4.329 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.991 7.340 5.550 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.861 6.373 2.896 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.690 5.530 4.423 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.769 8.396 4.001 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.272 7.012 3.734 1.00 0.00 H new ATOM 0 HE ARG A 17 0.268 6.437 6.212 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.142 9.732 4.916 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.331 10.437 6.466 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.391 7.361 8.166 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.629 9.107 8.288 1.00 0.00 H new ATOM 254 N LEU A 18 5.567 9.594 3.883 1.00 0.00 N ATOM 255 CA LEU A 18 6.669 10.295 4.531 1.00 0.00 C ATOM 256 C LEU A 18 6.337 11.785 4.726 1.00 0.00 C ATOM 257 O LEU A 18 6.425 12.283 5.847 1.00 0.00 O ATOM 258 CB LEU A 18 7.976 10.104 3.737 1.00 0.00 C ATOM 259 CG LEU A 18 9.286 10.372 4.500 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.503 11.860 4.730 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.295 9.621 5.824 1.00 0.00 C ATOM 0 H LEU A 18 5.708 9.408 2.890 1.00 0.00 H new ATOM 0 HA LEU A 18 6.816 9.863 5.521 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.002 9.081 3.363 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.947 10.761 2.868 1.00 0.00 H new ATOM 0 HG LEU A 18 10.109 10.008 3.885 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.437 12.012 5.271 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.552 12.373 3.770 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.675 12.262 5.314 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.228 9.822 6.350 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.455 9.952 6.436 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.208 8.551 5.636 1.00 0.00 H new ATOM 273 N PRO A 19 5.939 12.528 3.665 1.00 0.00 N ATOM 274 CA PRO A 19 5.620 13.957 3.790 1.00 0.00 C ATOM 275 C PRO A 19 4.335 14.199 4.579 1.00 0.00 C ATOM 276 O PRO A 19 4.133 15.272 5.147 1.00 0.00 O ATOM 277 CB PRO A 19 5.448 14.433 2.341 1.00 0.00 C ATOM 278 CG PRO A 19 5.982 13.330 1.492 1.00 0.00 C ATOM 279 CD PRO A 19 5.778 12.072 2.277 1.00 0.00 C ATOM 0 HA PRO A 19 6.400 14.491 4.333 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.400 14.630 2.115 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.992 15.361 2.166 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.458 13.284 0.537 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.038 13.485 1.269 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.791 11.642 2.104 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.509 11.308 2.014 1.00 0.00 H new ATOM 287 N GLY A 20 3.465 13.203 4.609 1.00 0.00 N ATOM 288 CA GLY A 20 2.238 13.330 5.367 1.00 0.00 C ATOM 289 C GLY A 20 0.995 13.086 4.539 1.00 0.00 C ATOM 290 O GLY A 20 -0.124 13.257 5.028 1.00 0.00 O ATOM 0 H GLY A 20 3.584 12.313 4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.257 12.624 6.197 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.188 14.329 5.799 1.00 0.00 H new ATOM 294 N THR A 21 1.187 12.676 3.295 1.00 0.00 N ATOM 295 CA THR A 21 0.076 12.377 2.412 1.00 0.00 C ATOM 296 C THR A 21 -0.693 11.160 2.938 1.00 0.00 C ATOM 297 O THR A 21 -0.086 10.142 3.273 1.00 0.00 O ATOM 298 CB THR A 21 0.594 12.110 0.987 1.00 0.00 C ATOM 299 OG1 THR A 21 1.591 13.090 0.655 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.535 12.167 -0.032 1.00 0.00 C ATOM 0 H THR A 21 2.107 12.543 2.875 1.00 0.00 H new ATOM 0 HA THR A 21 -0.599 13.232 2.382 1.00 0.00 H new ATOM 0 HB THR A 21 1.025 11.109 0.959 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.925 12.923 -0.251 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.136 11.974 -1.028 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.283 11.413 0.211 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.995 13.155 -0.010 1.00 0.00 H new ATOM 308 N PRO A 22 -2.030 11.277 3.064 1.00 0.00 N ATOM 309 CA PRO A 22 -2.886 10.228 3.648 1.00 0.00 C ATOM 310 C PRO A 22 -2.719 8.871 2.969 1.00 0.00 C ATOM 311 O PRO A 22 -2.517 8.786 1.756 1.00 0.00 O ATOM 312 CB PRO A 22 -4.304 10.758 3.429 1.00 0.00 C ATOM 313 CG PRO A 22 -4.146 12.230 3.315 1.00 0.00 C ATOM 314 CD PRO A 22 -2.818 12.453 2.651 1.00 0.00 C ATOM 0 HA PRO A 22 -2.634 10.049 4.693 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.749 10.337 2.527 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.958 10.494 4.260 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.954 12.665 2.727 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.176 12.703 4.297 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.915 12.511 1.567 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.355 13.383 2.980 1.00 0.00 H new ATOM 322 N GLU A 23 -2.837 7.808 3.760 1.00 0.00 N ATOM 323 CA GLU A 23 -2.615 6.457 3.266 1.00 0.00 C ATOM 324 C GLU A 23 -3.670 6.058 2.250 1.00 0.00 C ATOM 325 O GLU A 23 -3.392 5.279 1.344 1.00 0.00 O ATOM 326 CB GLU A 23 -2.569 5.437 4.416 1.00 0.00 C ATOM 327 CG GLU A 23 -3.803 5.421 5.310 1.00 0.00 C ATOM 328 CD GLU A 23 -3.833 6.572 6.293 1.00 0.00 C ATOM 329 OE1 GLU A 23 -3.267 6.427 7.396 1.00 0.00 O ATOM 330 OE2 GLU A 23 -4.416 7.623 5.963 1.00 0.00 O ATOM 0 H GLU A 23 -3.086 7.859 4.748 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.644 6.455 2.770 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.431 4.442 3.994 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.695 5.646 5.032 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.697 5.458 4.687 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.836 4.480 5.859 1.00 0.00 H new ATOM 337 N ALA A 24 -4.872 6.605 2.391 1.00 0.00 N ATOM 338 CA ALA A 24 -5.946 6.332 1.447 1.00 0.00 C ATOM 339 C ALA A 24 -5.539 6.769 0.048 1.00 0.00 C ATOM 340 O ALA A 24 -5.653 6.007 -0.915 1.00 0.00 O ATOM 341 CB ALA A 24 -7.222 7.039 1.879 1.00 0.00 C ATOM 0 H ALA A 24 -5.126 7.239 3.149 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.136 5.259 1.432 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.016 6.826 1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.518 6.684 2.866 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.047 8.114 1.917 1.00 0.00 H new ATOM 347 N LEU A 25 -5.046 7.999 -0.043 1.00 0.00 N ATOM 348 CA LEU A 25 -4.541 8.546 -1.289 1.00 0.00 C ATOM 349 C LEU A 25 -3.365 7.711 -1.796 1.00 0.00 C ATOM 350 O LEU A 25 -3.387 7.215 -2.923 1.00 0.00 O ATOM 351 CB LEU A 25 -4.096 9.994 -1.060 1.00 0.00 C ATOM 352 CG LEU A 25 -4.284 10.947 -2.242 1.00 0.00 C ATOM 353 CD1 LEU A 25 -3.945 12.368 -1.821 1.00 0.00 C ATOM 354 CD2 LEU A 25 -3.428 10.535 -3.431 1.00 0.00 C ATOM 0 H LEU A 25 -4.987 8.642 0.747 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.331 8.521 -2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.646 10.392 -0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.041 9.990 -0.786 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.328 10.900 -2.550 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.081 13.041 -2.668 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.602 12.673 -1.006 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.908 12.411 -1.487 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.586 11.234 -4.253 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.377 10.545 -3.143 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.707 9.531 -3.750 1.00 0.00 H new ATOM 366 N CYS A 26 -2.355 7.550 -0.945 1.00 0.00 N ATOM 367 CA CYS A 26 -1.130 6.844 -1.312 1.00 0.00 C ATOM 368 C CYS A 26 -1.416 5.430 -1.820 1.00 0.00 C ATOM 369 O CYS A 26 -0.908 5.028 -2.870 1.00 0.00 O ATOM 370 CB CYS A 26 -0.181 6.776 -0.115 1.00 0.00 C ATOM 371 SG CYS A 26 0.277 8.404 0.562 1.00 0.00 S ATOM 0 H CYS A 26 -2.362 7.902 0.012 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.663 7.404 -2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.648 6.185 0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.726 6.250 -0.413 1.00 0.00 H new ATOM 376 N ALA A 27 -2.236 4.688 -1.082 1.00 0.00 N ATOM 377 CA ALA A 27 -2.546 3.307 -1.435 1.00 0.00 C ATOM 378 C ALA A 27 -3.239 3.233 -2.790 1.00 0.00 C ATOM 379 O ALA A 27 -2.797 2.510 -3.683 1.00 0.00 O ATOM 380 CB ALA A 27 -3.408 2.661 -0.359 1.00 0.00 C ATOM 0 H ALA A 27 -2.698 5.020 -0.235 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.608 2.757 -1.504 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.629 1.631 -0.640 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.873 2.671 0.591 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.340 3.217 -0.257 1.00 0.00 H new ATOM 386 N THR A 28 -4.303 4.008 -2.947 1.00 0.00 N ATOM 387 CA THR A 28 -5.087 4.000 -4.175 1.00 0.00 C ATOM 388 C THR A 28 -4.237 4.415 -5.380 1.00 0.00 C ATOM 389 O THR A 28 -4.442 3.939 -6.496 1.00 0.00 O ATOM 390 CB THR A 28 -6.298 4.948 -4.052 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.016 4.664 -2.842 1.00 0.00 O ATOM 392 CG2 THR A 28 -7.237 4.806 -5.244 1.00 0.00 C ATOM 0 H THR A 28 -4.645 4.654 -2.235 1.00 0.00 H new ATOM 0 HA THR A 28 -5.440 2.980 -4.331 1.00 0.00 H new ATOM 0 HB THR A 28 -5.923 5.971 -4.031 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.610 5.155 -2.098 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.080 5.487 -5.127 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.700 5.048 -6.161 1.00 0.00 H new ATOM 0 HG23 THR A 28 -7.604 3.781 -5.298 1.00 0.00 H new ATOM 400 N TYR A 29 -3.266 5.284 -5.140 1.00 0.00 N ATOM 401 CA TYR A 29 -2.451 5.834 -6.214 1.00 0.00 C ATOM 402 C TYR A 29 -1.428 4.809 -6.717 1.00 0.00 C ATOM 403 O TYR A 29 -1.180 4.713 -7.920 1.00 0.00 O ATOM 404 CB TYR A 29 -1.741 7.103 -5.731 1.00 0.00 C ATOM 405 CG TYR A 29 -1.294 8.020 -6.844 1.00 0.00 C ATOM 406 CD1 TYR A 29 -2.181 8.921 -7.418 1.00 0.00 C ATOM 407 CD2 TYR A 29 0.013 7.996 -7.317 1.00 0.00 C ATOM 408 CE1 TYR A 29 -1.783 9.770 -8.429 1.00 0.00 C ATOM 409 CE2 TYR A 29 0.421 8.845 -8.328 1.00 0.00 C ATOM 410 CZ TYR A 29 -0.482 9.729 -8.881 1.00 0.00 C ATOM 411 OH TYR A 29 -0.083 10.579 -9.888 1.00 0.00 O ATOM 0 H TYR A 29 -3.023 5.624 -4.210 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.107 6.085 -7.047 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.411 7.652 -5.069 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.872 6.817 -5.139 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.201 8.957 -7.066 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.721 7.303 -6.887 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.487 10.463 -8.864 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.441 8.817 -8.683 1.00 0.00 H new ATOM 0 HH TYR A 29 0.863 10.425 -10.090 1.00 0.00 H new ATOM 421 N THR A 30 -0.851 4.031 -5.805 1.00 0.00 N ATOM 422 CA THR A 30 0.196 3.081 -6.175 1.00 0.00 C ATOM 423 C THR A 30 -0.386 1.692 -6.469 1.00 0.00 C ATOM 424 O THR A 30 0.275 0.846 -7.076 1.00 0.00 O ATOM 425 CB THR A 30 1.285 2.981 -5.076 1.00 0.00 C ATOM 426 OG1 THR A 30 2.397 2.200 -5.537 1.00 0.00 O ATOM 427 CG2 THR A 30 0.732 2.365 -3.799 1.00 0.00 C ATOM 0 H THR A 30 -1.087 4.038 -4.813 1.00 0.00 H new ATOM 0 HA THR A 30 0.661 3.459 -7.086 1.00 0.00 H new ATOM 0 HB THR A 30 1.619 3.995 -4.857 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.080 1.522 -6.170 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.522 2.310 -3.050 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.084 2.981 -3.421 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.361 1.362 -4.010 1.00 0.00 H new ATOM 435 N GLY A 31 -1.624 1.466 -6.051 1.00 0.00 N ATOM 436 CA GLY A 31 -2.263 0.183 -6.289 1.00 0.00 C ATOM 437 C GLY A 31 -2.200 -0.729 -5.081 1.00 0.00 C ATOM 438 O GLY A 31 -2.114 -1.948 -5.214 1.00 0.00 O ATOM 0 H GLY A 31 -2.198 2.146 -5.552 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.305 0.345 -6.564 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.783 -0.307 -7.136 1.00 0.00 H new ATOM 442 N CYS A 32 -2.244 -0.134 -3.902 1.00 0.00 N ATOM 443 CA CYS A 32 -2.214 -0.881 -2.654 1.00 0.00 C ATOM 444 C CYS A 32 -3.599 -0.824 -2.009 1.00 0.00 C ATOM 445 O CYS A 32 -4.371 0.100 -2.277 1.00 0.00 O ATOM 446 CB CYS A 32 -1.149 -0.293 -1.720 1.00 0.00 C ATOM 447 SG CYS A 32 -0.861 -1.254 -0.201 1.00 0.00 S ATOM 0 H CYS A 32 -2.301 0.877 -3.781 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.955 -1.922 -2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.210 -0.212 -2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.445 0.719 -1.444 1.00 0.00 H new ATOM 452 N ILE A 33 -3.929 -1.802 -1.173 1.00 0.00 N ATOM 453 CA ILE A 33 -5.268 -1.866 -0.595 1.00 0.00 C ATOM 454 C ILE A 33 -5.258 -1.613 0.910 1.00 0.00 C ATOM 455 O ILE A 33 -4.327 -2.010 1.621 1.00 0.00 O ATOM 456 CB ILE A 33 -5.955 -3.220 -0.883 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.114 -4.384 -0.347 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.208 -3.375 -2.376 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.757 -5.742 -0.540 1.00 0.00 C ATOM 0 H ILE A 33 -3.300 -2.551 -0.883 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.839 -1.072 -1.076 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.915 -3.237 -0.367 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.144 -4.378 -0.844 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.929 -4.227 0.716 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.692 -4.333 -2.565 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.853 -2.567 -2.721 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.260 -3.336 -2.912 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.103 -6.515 -0.136 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.715 -5.768 -0.020 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.917 -5.921 -1.603 1.00 0.00 H new ATOM 471 N ILE A 34 -6.295 -0.932 1.385 1.00 0.00 N ATOM 472 CA ILE A 34 -6.488 -0.695 2.808 1.00 0.00 C ATOM 473 C ILE A 34 -7.592 -1.602 3.330 1.00 0.00 C ATOM 474 O ILE A 34 -8.724 -1.560 2.850 1.00 0.00 O ATOM 475 CB ILE A 34 -6.847 0.775 3.105 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.729 1.698 2.622 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.099 0.973 4.596 1.00 0.00 C ATOM 478 CD1 ILE A 34 -6.036 3.166 2.810 1.00 0.00 C ATOM 0 H ILE A 34 -7.023 -0.530 0.795 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.547 -0.916 3.312 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.762 1.026 2.568 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.811 1.455 3.158 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.541 1.507 1.565 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.351 2.016 4.787 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.925 0.336 4.913 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.201 0.708 5.155 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.199 3.762 2.446 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.936 3.424 2.252 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.194 3.372 3.869 1.00 0.00 H new ATOM 490 N ILE A 35 -7.248 -2.411 4.314 1.00 0.00 N ATOM 491 CA ILE A 35 -8.130 -3.455 4.811 1.00 0.00 C ATOM 492 C ILE A 35 -8.011 -3.582 6.330 1.00 0.00 C ATOM 493 O ILE A 35 -7.096 -3.015 6.935 1.00 0.00 O ATOM 494 CB ILE A 35 -7.780 -4.806 4.150 1.00 0.00 C ATOM 495 CG1 ILE A 35 -6.262 -5.013 4.176 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.323 -4.869 2.725 1.00 0.00 C ATOM 497 CD1 ILE A 35 -5.779 -6.164 3.325 1.00 0.00 C ATOM 0 H ILE A 35 -6.349 -2.364 4.793 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.156 -3.185 4.559 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.251 -5.612 4.714 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.776 -4.098 3.839 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.947 -5.180 5.206 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.064 -5.829 2.279 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.407 -4.758 2.743 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.886 -4.065 2.133 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.694 -6.241 3.399 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.234 -7.091 3.675 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.060 -5.991 2.286 1.00 0.00 H new ATOM 509 N PRO A 36 -8.950 -4.294 6.976 1.00 0.00 N ATOM 510 CA PRO A 36 -8.895 -4.541 8.422 1.00 0.00 C ATOM 511 C PRO A 36 -7.709 -5.420 8.818 1.00 0.00 C ATOM 512 O PRO A 36 -6.946 -5.080 9.723 1.00 0.00 O ATOM 513 CB PRO A 36 -10.218 -5.254 8.720 1.00 0.00 C ATOM 514 CG PRO A 36 -10.655 -5.827 7.417 1.00 0.00 C ATOM 515 CD PRO A 36 -10.154 -4.886 6.360 1.00 0.00 C ATOM 0 HA PRO A 36 -8.763 -3.617 8.985 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.084 -6.035 9.469 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.960 -4.559 9.113 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.246 -6.827 7.274 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.740 -5.918 7.375 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.916 -5.410 5.435 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.895 -4.126 6.114 1.00 0.00 H new ATOM 523 N GLY A 37 -7.549 -6.541 8.125 1.00 0.00 N ATOM 524 CA GLY A 37 -6.491 -7.473 8.453 1.00 0.00 C ATOM 525 C GLY A 37 -6.897 -8.904 8.180 1.00 0.00 C ATOM 526 O GLY A 37 -8.043 -9.153 7.795 1.00 0.00 O ATOM 0 H GLY A 37 -8.136 -6.820 7.339 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.601 -7.231 7.872 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.225 -7.365 9.505 1.00 0.00 H new ATOM 530 N ALA A 38 -5.941 -9.827 8.334 1.00 0.00 N ATOM 531 CA ALA A 38 -6.159 -11.272 8.163 1.00 0.00 C ATOM 532 C ALA A 38 -6.256 -11.640 6.688 1.00 0.00 C ATOM 533 O ALA A 38 -5.713 -12.653 6.246 1.00 0.00 O ATOM 534 CB ALA A 38 -7.390 -11.749 8.925 1.00 0.00 C ATOM 0 H ALA A 38 -4.981 -9.591 8.584 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.294 -11.784 8.584 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.518 -12.821 8.775 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.262 -11.545 9.988 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.271 -11.223 8.558 1.00 0.00 H new ATOM 540 N THR A 39 -6.944 -10.811 5.934 1.00 0.00 N ATOM 541 CA THR A 39 -7.067 -10.990 4.508 1.00 0.00 C ATOM 542 C THR A 39 -5.894 -10.332 3.786 1.00 0.00 C ATOM 543 O THR A 39 -5.805 -9.109 3.742 1.00 0.00 O ATOM 544 CB THR A 39 -8.379 -10.362 4.011 1.00 0.00 C ATOM 545 OG1 THR A 39 -9.487 -10.888 4.755 1.00 0.00 O ATOM 546 CG2 THR A 39 -8.569 -10.630 2.533 1.00 0.00 C ATOM 0 H THR A 39 -7.434 -9.993 6.295 1.00 0.00 H new ATOM 0 HA THR A 39 -7.067 -12.059 4.295 1.00 0.00 H new ATOM 0 HB THR A 39 -8.329 -9.284 4.163 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.319 -10.482 4.434 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.503 -10.178 2.198 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.737 -10.200 1.975 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.604 -11.706 2.360 1.00 0.00 H new ATOM 554 N CYS A 40 -4.981 -11.129 3.256 1.00 0.00 N ATOM 555 CA CYS A 40 -3.861 -10.588 2.491 1.00 0.00 C ATOM 556 C CYS A 40 -3.385 -11.612 1.468 1.00 0.00 C ATOM 557 O CYS A 40 -2.712 -12.582 1.817 1.00 0.00 O ATOM 558 CB CYS A 40 -2.708 -10.187 3.422 1.00 0.00 C ATOM 559 SG CYS A 40 -1.538 -8.992 2.698 1.00 0.00 S ATOM 0 H CYS A 40 -4.989 -12.146 3.338 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.200 -9.695 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.125 -9.761 4.335 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.161 -11.084 3.710 1.00 0.00 H new ATOM 564 N PRO A 41 -3.771 -11.430 0.195 1.00 0.00 N ATOM 565 CA PRO A 41 -3.370 -12.331 -0.895 1.00 0.00 C ATOM 566 C PRO A 41 -1.855 -12.381 -1.068 1.00 0.00 C ATOM 567 O PRO A 41 -1.152 -11.446 -0.692 1.00 0.00 O ATOM 568 CB PRO A 41 -4.033 -11.719 -2.133 1.00 0.00 C ATOM 569 CG PRO A 41 -5.134 -10.866 -1.597 1.00 0.00 C ATOM 570 CD PRO A 41 -4.638 -10.343 -0.283 1.00 0.00 C ATOM 0 HA PRO A 41 -3.672 -13.361 -0.706 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.322 -11.129 -2.711 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.420 -12.492 -2.797 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.365 -10.050 -2.281 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -6.050 -11.443 -1.468 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.088 -9.409 -0.401 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.457 -10.145 0.409 1.00 0.00 H new ATOM 578 N GLY A 42 -1.364 -13.464 -1.659 1.00 0.00 N ATOM 579 CA GLY A 42 0.070 -13.664 -1.788 1.00 0.00 C ATOM 580 C GLY A 42 0.749 -12.586 -2.607 1.00 0.00 C ATOM 581 O GLY A 42 1.869 -12.176 -2.299 1.00 0.00 O ATOM 0 H GLY A 42 -1.935 -14.211 -2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.518 -13.693 -0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.255 -14.634 -2.250 1.00 0.00 H new ATOM 585 N ASP A 43 0.068 -12.110 -3.640 1.00 0.00 N ATOM 586 CA ASP A 43 0.636 -11.093 -4.517 1.00 0.00 C ATOM 587 C ASP A 43 0.370 -9.694 -3.972 1.00 0.00 C ATOM 588 O ASP A 43 0.735 -8.697 -4.591 1.00 0.00 O ATOM 589 CB ASP A 43 0.079 -11.228 -5.940 1.00 0.00 C ATOM 590 CG ASP A 43 -1.418 -11.011 -6.010 1.00 0.00 C ATOM 591 OD1 ASP A 43 -2.168 -11.856 -5.478 1.00 0.00 O ATOM 592 OD2 ASP A 43 -1.847 -10.010 -6.617 1.00 0.00 O ATOM 0 H ASP A 43 -0.874 -12.409 -3.891 1.00 0.00 H new ATOM 0 HA ASP A 43 1.715 -11.247 -4.553 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.576 -10.507 -6.589 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.316 -12.220 -6.325 1.00 0.00 H new ATOM 597 N TYR A 44 -0.267 -9.632 -2.810 1.00 0.00 N ATOM 598 CA TYR A 44 -0.481 -8.370 -2.114 1.00 0.00 C ATOM 599 C TYR A 44 0.153 -8.431 -0.732 1.00 0.00 C ATOM 600 O TYR A 44 -0.122 -7.596 0.131 1.00 0.00 O ATOM 601 CB TYR A 44 -1.975 -8.057 -1.977 1.00 0.00 C ATOM 602 CG TYR A 44 -2.682 -7.779 -3.284 1.00 0.00 C ATOM 603 CD1 TYR A 44 -2.533 -6.560 -3.932 1.00 0.00 C ATOM 604 CD2 TYR A 44 -3.508 -8.731 -3.862 1.00 0.00 C ATOM 605 CE1 TYR A 44 -3.189 -6.300 -5.122 1.00 0.00 C ATOM 606 CE2 TYR A 44 -4.167 -8.479 -5.047 1.00 0.00 C ATOM 607 CZ TYR A 44 -4.005 -7.265 -5.674 1.00 0.00 C ATOM 608 OH TYR A 44 -4.670 -7.017 -6.854 1.00 0.00 O ATOM 0 H TYR A 44 -0.647 -10.446 -2.327 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.017 -7.578 -2.701 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.465 -8.897 -1.485 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.093 -7.192 -1.324 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.895 -5.803 -3.500 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.638 -9.687 -3.376 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.063 -5.348 -5.615 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.808 -9.232 -5.481 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.200 -7.803 -7.102 1.00 0.00 H new ATOM 618 N ALA A 45 1.004 -9.424 -0.526 1.00 0.00 N ATOM 619 CA ALA A 45 1.665 -9.598 0.753 1.00 0.00 C ATOM 620 C ALA A 45 3.069 -9.001 0.725 1.00 0.00 C ATOM 621 O ALA A 45 4.043 -9.691 0.412 1.00 0.00 O ATOM 622 CB ALA A 45 1.715 -11.073 1.123 1.00 0.00 C ATOM 0 H ALA A 45 1.252 -10.120 -1.229 1.00 0.00 H new ATOM 0 HA ALA A 45 1.090 -9.068 1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.214 -11.190 2.085 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.700 -11.466 1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.267 -11.621 0.359 1.00 0.00 H new ATOM 628 N ASN A 46 3.157 -7.711 1.014 1.00 0.00 N ATOM 629 CA ASN A 46 4.436 -7.023 1.123 1.00 0.00 C ATOM 630 C ASN A 46 4.244 -5.703 1.850 1.00 0.00 C ATOM 631 O ASN A 46 4.604 -5.629 3.039 1.00 0.00 O ATOM 632 CB ASN A 46 5.061 -6.771 -0.244 1.00 0.00 C ATOM 633 CG ASN A 46 6.527 -6.411 -0.122 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.399 -7.281 -0.177 1.00 0.00 O ATOM 635 ND2 ASN A 46 6.809 -5.135 0.068 1.00 0.00 N ATOM 636 OXT ASN A 46 3.697 -4.757 1.245 1.00 0.00 O ATOM 0 H ASN A 46 2.347 -7.113 1.179 1.00 0.00 H new ATOM 0 HA ASN A 46 5.114 -7.664 1.686 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.953 -7.660 -0.865 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.527 -5.965 -0.747 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.779 -4.838 0.176 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.057 -4.447 0.107 1.00 0.00 H new TER 643 ASN A 46