USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 299 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 34 SER OG : rot -167:sc= 0.22 USER MOD Set 1.2: A 39 ASN :FLIP amide:sc= 0.013 F(o=-0.39,f=0.23) USER MOD Single : A 1 ASP N :NH3+ -157:sc= 1.16 (180deg=0.575) USER MOD Single : A 2 LYS NZ :NH3+ 152:sc= -0.276 (180deg=-1.23!) USER MOD Single : A 6 SER OG : rot 59:sc= 0.896 USER MOD Single : A 13 ASN : amide:sc= -2.14! C(o=-2.1!,f=-3.6!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 51:sc= 0.679 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.537 F(o=-1.6,f=-0.54) USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.203) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -128:sc= -2.73! (180deg=-4.62!) USER MOD Single : A 31 HIS : no HD1:sc= -2.04 K(o=-2,f=-4.1!) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 41:sc= 0.773 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.033 0.976 -1.240 1.00 0.00 N ATOM 2 CA ASP A 1 1.372 1.101 -1.887 1.00 0.00 C ATOM 3 C ASP A 1 2.172 -0.164 -1.548 1.00 0.00 C ATOM 4 O ASP A 1 2.196 -0.610 -0.417 1.00 0.00 O ATOM 5 CB ASP A 1 2.105 2.339 -1.356 1.00 0.00 C ATOM 6 CG ASP A 1 2.230 2.207 0.148 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.169 2.155 0.753 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.366 2.158 0.575 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.651 1.581 -1.738 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.283 -0.014 -1.285 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.099 1.274 -0.246 1.00 0.00 H new ATOM 0 HA ASP A 1 1.262 1.210 -2.966 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.091 2.422 -1.813 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.557 3.245 -1.614 1.00 0.00 H new ATOM 15 N LYS A 2 2.816 -0.713 -2.542 1.00 0.00 N ATOM 16 CA LYS A 2 3.619 -1.958 -2.311 1.00 0.00 C ATOM 17 C LYS A 2 5.060 -1.768 -2.787 1.00 0.00 C ATOM 18 O LYS A 2 5.289 -1.101 -3.772 1.00 0.00 O ATOM 19 CB LYS A 2 2.931 -3.097 -3.075 1.00 0.00 C ATOM 20 CG LYS A 2 3.614 -4.441 -2.739 1.00 0.00 C ATOM 21 CD LYS A 2 2.789 -5.574 -3.388 1.00 0.00 C ATOM 22 CE LYS A 2 3.166 -6.924 -2.770 1.00 0.00 C ATOM 23 NZ LYS A 2 2.956 -6.866 -1.284 1.00 0.00 N ATOM 0 H LYS A 2 2.824 -0.360 -3.499 1.00 0.00 H new ATOM 0 HA LYS A 2 3.665 -2.192 -1.247 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.875 -3.139 -2.809 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.983 -2.911 -4.148 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.637 -4.452 -3.114 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.669 -4.581 -1.659 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.725 -5.386 -3.247 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.969 -5.595 -4.463 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.558 -7.718 -3.204 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.206 -7.161 -2.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.743 -7.819 -0.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.818 -6.509 -0.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.161 -6.230 -1.070 1.00 0.00 H new ATOM 37 N LEU A 3 6.004 -2.356 -2.102 1.00 0.00 N ATOM 38 CA LEU A 3 7.447 -2.216 -2.506 1.00 0.00 C ATOM 39 C LEU A 3 7.856 -3.395 -3.404 1.00 0.00 C ATOM 40 O LEU A 3 7.801 -4.532 -2.976 1.00 0.00 O ATOM 41 CB LEU A 3 8.343 -2.237 -1.250 1.00 0.00 C ATOM 42 CG LEU A 3 9.820 -1.945 -1.645 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.016 -0.452 -1.691 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.774 -2.578 -0.661 1.00 0.00 C ATOM 0 H LEU A 3 5.844 -2.931 -1.275 1.00 0.00 H new ATOM 0 HA LEU A 3 7.568 -1.275 -3.043 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.996 -1.493 -0.533 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.274 -3.208 -0.760 1.00 0.00 H new ATOM 0 HG LEU A 3 10.029 -2.375 -2.625 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.047 -0.229 -1.967 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.341 -0.019 -2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.802 -0.027 -0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.800 -2.360 -0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.591 -2.174 0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.621 -3.657 -0.649 1.00 0.00 H new ATOM 56 N ILE A 4 8.276 -3.105 -4.604 1.00 0.00 N ATOM 57 CA ILE A 4 8.687 -4.204 -5.541 1.00 0.00 C ATOM 58 C ILE A 4 10.224 -4.262 -5.686 1.00 0.00 C ATOM 59 O ILE A 4 10.742 -5.145 -6.342 1.00 0.00 O ATOM 60 CB ILE A 4 8.003 -3.930 -6.899 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.556 -2.625 -7.522 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.503 -3.825 -6.744 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.313 -3.015 -8.766 1.00 0.00 C ATOM 0 H ILE A 4 8.355 -2.161 -4.981 1.00 0.00 H new ATOM 0 HA ILE A 4 8.377 -5.174 -5.153 1.00 0.00 H new ATOM 0 HB ILE A 4 8.223 -4.769 -7.560 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.744 -1.939 -7.764 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.210 -2.109 -6.819 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.049 -3.632 -7.716 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.113 -4.759 -6.341 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.264 -3.008 -6.063 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.721 -2.122 -9.239 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.127 -3.689 -8.500 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.639 -3.517 -9.460 1.00 0.00 H new ATOM 75 N GLY A 5 10.912 -3.328 -5.082 1.00 0.00 N ATOM 76 CA GLY A 5 12.403 -3.321 -5.178 1.00 0.00 C ATOM 77 C GLY A 5 12.992 -2.166 -4.368 1.00 0.00 C ATOM 78 O GLY A 5 12.279 -1.441 -3.706 1.00 0.00 O ATOM 0 H GLY A 5 10.508 -2.572 -4.528 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.800 -4.268 -4.812 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.705 -3.231 -6.222 1.00 0.00 H new ATOM 82 N SER A 6 14.273 -1.993 -4.435 1.00 0.00 N ATOM 83 CA SER A 6 15.013 -0.919 -3.697 1.00 0.00 C ATOM 84 C SER A 6 15.549 0.131 -4.683 1.00 0.00 C ATOM 85 O SER A 6 15.373 0.018 -5.882 1.00 0.00 O ATOM 86 CB SER A 6 16.195 -1.614 -2.952 1.00 0.00 C ATOM 87 OG SER A 6 16.944 -0.613 -2.284 1.00 0.00 O ATOM 0 H SER A 6 14.880 -2.584 -5.003 1.00 0.00 H new ATOM 0 HA SER A 6 14.357 -0.406 -2.994 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.817 -2.346 -2.239 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.826 -2.153 -3.659 1.00 0.00 H new ATOM 0 HG SER A 6 16.364 -0.135 -1.656 1.00 0.00 H new ATOM 93 N CYS A 7 16.203 1.129 -4.156 1.00 0.00 N ATOM 94 CA CYS A 7 16.773 2.200 -5.013 1.00 0.00 C ATOM 95 C CYS A 7 18.281 2.365 -4.667 1.00 0.00 C ATOM 96 O CYS A 7 18.832 3.438 -4.774 1.00 0.00 O ATOM 97 CB CYS A 7 15.976 3.435 -4.714 1.00 0.00 C ATOM 98 SG CYS A 7 14.175 3.457 -4.898 1.00 0.00 S ATOM 0 H CYS A 7 16.367 1.247 -3.156 1.00 0.00 H new ATOM 0 HA CYS A 7 16.715 1.978 -6.079 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.194 3.712 -3.683 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.370 4.229 -5.348 1.00 0.00 H new ATOM 103 N VAL A 8 18.917 1.292 -4.265 1.00 0.00 N ATOM 104 CA VAL A 8 20.374 1.346 -3.900 1.00 0.00 C ATOM 105 C VAL A 8 21.231 0.502 -4.855 1.00 0.00 C ATOM 106 O VAL A 8 21.400 -0.689 -4.665 1.00 0.00 O ATOM 107 CB VAL A 8 20.541 0.825 -2.437 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.984 0.902 -1.992 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.681 1.626 -1.489 1.00 0.00 C ATOM 0 H VAL A 8 18.488 0.371 -4.172 1.00 0.00 H new ATOM 0 HA VAL A 8 20.716 2.378 -3.981 1.00 0.00 H new ATOM 0 HB VAL A 8 20.224 -0.218 -2.420 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.070 0.533 -0.970 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.601 0.292 -2.651 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.323 1.937 -2.033 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.810 1.249 -0.474 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.977 2.674 -1.527 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.635 1.533 -1.780 1.00 0.00 H new ATOM 119 N TRP A 9 21.737 1.132 -5.877 1.00 0.00 N ATOM 120 CA TRP A 9 22.600 0.400 -6.866 1.00 0.00 C ATOM 121 C TRP A 9 23.660 -0.447 -6.126 1.00 0.00 C ATOM 122 O TRP A 9 24.461 0.067 -5.371 1.00 0.00 O ATOM 123 CB TRP A 9 23.338 1.384 -7.798 1.00 0.00 C ATOM 124 CG TRP A 9 23.729 0.528 -9.009 1.00 0.00 C ATOM 125 CD1 TRP A 9 22.958 0.388 -10.124 1.00 0.00 C ATOM 126 CD2 TRP A 9 24.844 -0.224 -9.134 1.00 0.00 C ATOM 127 NE1 TRP A 9 23.662 -0.450 -10.859 1.00 0.00 N ATOM 128 CE2 TRP A 9 24.809 -0.879 -10.358 1.00 0.00 C ATOM 129 CE3 TRP A 9 25.928 -0.422 -8.276 1.00 0.00 C ATOM 130 CZ2 TRP A 9 25.845 -1.730 -10.731 1.00 0.00 C ATOM 131 CZ3 TRP A 9 26.967 -1.273 -8.645 1.00 0.00 C ATOM 132 CH2 TRP A 9 26.926 -1.928 -9.872 1.00 0.00 C ATOM 0 H TRP A 9 21.595 2.122 -6.077 1.00 0.00 H new ATOM 0 HA TRP A 9 21.945 -0.240 -7.458 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.696 2.216 -8.088 1.00 0.00 H new ATOM 0 HB3 TRP A 9 24.215 1.812 -7.312 1.00 0.00 H new ATOM 0 HD1 TRP A 9 22.007 0.849 -10.349 1.00 0.00 H new ATOM 0 HE1 TRP A 9 23.336 -0.755 -11.776 1.00 0.00 H new ATOM 0 HE3 TRP A 9 25.961 0.086 -7.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 25.812 -2.236 -11.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 27.804 -1.424 -7.979 1.00 0.00 H new ATOM 0 HH2 TRP A 9 27.730 -2.589 -10.159 1.00 0.00 H new ATOM 143 N GLY A 10 23.646 -1.729 -6.362 1.00 0.00 N ATOM 144 CA GLY A 10 24.623 -2.637 -5.690 1.00 0.00 C ATOM 145 C GLY A 10 23.828 -3.691 -4.920 1.00 0.00 C ATOM 146 O GLY A 10 24.250 -4.827 -4.817 1.00 0.00 O ATOM 0 H GLY A 10 22.995 -2.192 -6.996 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.273 -3.111 -6.426 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.265 -2.073 -5.013 1.00 0.00 H new ATOM 150 N ALA A 11 22.687 -3.298 -4.401 1.00 0.00 N ATOM 151 CA ALA A 11 21.848 -4.272 -3.630 1.00 0.00 C ATOM 152 C ALA A 11 21.190 -5.223 -4.638 1.00 0.00 C ATOM 153 O ALA A 11 20.988 -4.866 -5.784 1.00 0.00 O ATOM 154 CB ALA A 11 20.771 -3.519 -2.883 1.00 0.00 C ATOM 0 H ALA A 11 22.304 -2.356 -4.477 1.00 0.00 H new ATOM 0 HA ALA A 11 22.459 -4.827 -2.918 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.158 -4.223 -2.321 1.00 0.00 H new ATOM 0 HB2 ALA A 11 21.233 -2.810 -2.196 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.145 -2.980 -3.594 1.00 0.00 H new ATOM 160 N VAL A 12 20.828 -6.400 -4.209 1.00 0.00 N ATOM 161 CA VAL A 12 20.188 -7.361 -5.163 1.00 0.00 C ATOM 162 C VAL A 12 18.668 -7.097 -5.260 1.00 0.00 C ATOM 163 O VAL A 12 17.849 -7.989 -5.168 1.00 0.00 O ATOM 164 CB VAL A 12 20.553 -8.786 -4.626 1.00 0.00 C ATOM 165 CG1 VAL A 12 19.957 -9.052 -3.261 1.00 0.00 C ATOM 166 CG2 VAL A 12 20.174 -9.878 -5.598 1.00 0.00 C ATOM 0 H VAL A 12 20.943 -6.739 -3.254 1.00 0.00 H new ATOM 0 HA VAL A 12 20.548 -7.252 -6.186 1.00 0.00 H new ATOM 0 HB VAL A 12 21.638 -8.800 -4.522 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.237 -10.052 -2.930 1.00 0.00 H new ATOM 0 HG12 VAL A 12 20.333 -8.316 -2.550 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.871 -8.980 -3.318 1.00 0.00 H new ATOM 0 HG21 VAL A 12 20.447 -10.847 -5.181 1.00 0.00 H new ATOM 0 HG22 VAL A 12 19.099 -9.849 -5.776 1.00 0.00 H new ATOM 0 HG23 VAL A 12 20.702 -9.726 -6.539 1.00 0.00 H new ATOM 176 N ASN A 13 18.331 -5.850 -5.436 1.00 0.00 N ATOM 177 CA ASN A 13 16.890 -5.475 -5.543 1.00 0.00 C ATOM 178 C ASN A 13 16.701 -4.096 -6.181 1.00 0.00 C ATOM 179 O ASN A 13 15.622 -3.559 -6.101 1.00 0.00 O ATOM 180 CB ASN A 13 16.309 -5.484 -4.124 1.00 0.00 C ATOM 181 CG ASN A 13 14.991 -6.222 -4.123 1.00 0.00 C ATOM 182 OD1 ASN A 13 14.077 -5.887 -4.839 1.00 0.00 O ATOM 183 ND2 ASN A 13 14.830 -7.245 -3.342 1.00 0.00 N ATOM 0 H ASN A 13 18.989 -5.074 -5.511 1.00 0.00 H new ATOM 0 HA ASN A 13 16.376 -6.189 -6.187 1.00 0.00 H new ATOM 0 HB2 ASN A 13 17.007 -5.963 -3.437 1.00 0.00 H new ATOM 0 HB3 ASN A 13 16.166 -4.462 -3.772 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.944 -7.751 -3.340 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.589 -7.544 -2.730 1.00 0.00 H new ATOM 190 N TYR A 14 17.703 -3.520 -6.796 1.00 0.00 N ATOM 191 CA TYR A 14 17.483 -2.162 -7.402 1.00 0.00 C ATOM 192 C TYR A 14 16.603 -2.309 -8.643 1.00 0.00 C ATOM 193 O TYR A 14 16.723 -3.268 -9.380 1.00 0.00 O ATOM 194 CB TYR A 14 18.841 -1.561 -7.795 1.00 0.00 C ATOM 195 CG TYR A 14 18.682 -0.153 -8.409 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.347 0.922 -7.618 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.869 0.056 -9.759 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.193 2.199 -8.142 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.720 1.319 -10.298 1.00 0.00 C ATOM 200 CZ TYR A 14 18.382 2.393 -9.501 1.00 0.00 C ATOM 201 OH TYR A 14 18.236 3.633 -10.087 1.00 0.00 O ATOM 0 H TYR A 14 18.638 -3.912 -6.906 1.00 0.00 H new ATOM 0 HA TYR A 14 16.992 -1.505 -6.684 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.483 -1.505 -6.916 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.337 -2.217 -8.511 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.200 0.768 -6.559 1.00 0.00 H new ATOM 0 HD2 TYR A 14 19.134 -0.773 -10.399 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.930 3.027 -7.501 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.870 1.468 -11.357 1.00 0.00 H new ATOM 0 HH TYR A 14 18.412 3.563 -11.049 1.00 0.00 H new ATOM 211 N THR A 15 15.736 -1.364 -8.853 1.00 0.00 N ATOM 212 CA THR A 15 14.834 -1.405 -10.026 1.00 0.00 C ATOM 213 C THR A 15 15.267 -0.417 -11.111 1.00 0.00 C ATOM 214 O THR A 15 15.023 0.766 -10.972 1.00 0.00 O ATOM 215 CB THR A 15 13.425 -1.066 -9.544 1.00 0.00 C ATOM 216 OG1 THR A 15 13.573 0.109 -8.764 1.00 0.00 O ATOM 217 CG2 THR A 15 12.858 -2.099 -8.605 1.00 0.00 C ATOM 0 H THR A 15 15.614 -0.551 -8.249 1.00 0.00 H new ATOM 0 HA THR A 15 14.868 -2.400 -10.469 1.00 0.00 H new ATOM 0 HB THR A 15 12.768 -0.986 -10.410 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.075 0.779 -9.274 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.855 -1.801 -8.298 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.811 -3.063 -9.111 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.497 -2.181 -7.726 1.00 0.00 H new ATOM 225 N SER A 16 15.890 -0.903 -12.152 1.00 0.00 N ATOM 226 CA SER A 16 16.338 0.004 -13.263 1.00 0.00 C ATOM 227 C SER A 16 15.143 0.880 -13.713 1.00 0.00 C ATOM 228 O SER A 16 15.313 1.989 -14.176 1.00 0.00 O ATOM 229 CB SER A 16 16.848 -0.858 -14.433 1.00 0.00 C ATOM 230 OG SER A 16 18.044 -0.192 -14.818 1.00 0.00 O ATOM 0 H SER A 16 16.111 -1.890 -12.286 1.00 0.00 H new ATOM 0 HA SER A 16 17.143 0.656 -12.924 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.039 -1.886 -14.125 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.127 -0.899 -15.250 1.00 0.00 H new ATOM 0 HG SER A 16 18.457 -0.669 -15.568 1.00 0.00 H new ATOM 236 N ASP A 17 13.960 0.337 -13.584 1.00 0.00 N ATOM 237 CA ASP A 17 12.738 1.093 -13.967 1.00 0.00 C ATOM 238 C ASP A 17 11.601 0.766 -12.975 1.00 0.00 C ATOM 239 O ASP A 17 10.749 -0.059 -13.239 1.00 0.00 O ATOM 240 CB ASP A 17 12.277 0.728 -15.378 1.00 0.00 C ATOM 241 CG ASP A 17 11.309 1.832 -15.861 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.656 2.461 -15.030 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.281 1.982 -17.069 1.00 0.00 O ATOM 0 H ASP A 17 13.791 -0.603 -13.227 1.00 0.00 H new ATOM 0 HA ASP A 17 12.978 2.156 -13.942 1.00 0.00 H new ATOM 0 HB2 ASP A 17 13.131 0.649 -16.050 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.780 -0.242 -15.378 1.00 0.00 H new ATOM 248 N CYS A 18 11.632 1.407 -11.841 1.00 0.00 N ATOM 249 CA CYS A 18 10.589 1.193 -10.788 1.00 0.00 C ATOM 250 C CYS A 18 9.168 1.123 -11.391 1.00 0.00 C ATOM 251 O CYS A 18 8.455 0.151 -11.222 1.00 0.00 O ATOM 252 CB CYS A 18 10.717 2.328 -9.795 1.00 0.00 C ATOM 253 SG CYS A 18 9.678 2.208 -8.325 1.00 0.00 S ATOM 0 H CYS A 18 12.351 2.086 -11.590 1.00 0.00 H new ATOM 0 HA CYS A 18 10.746 0.234 -10.293 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.758 2.391 -9.477 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.483 3.261 -10.307 1.00 0.00 H new ATOM 258 N ASN A 19 8.776 2.149 -12.103 1.00 0.00 N ATOM 259 CA ASN A 19 7.413 2.142 -12.714 1.00 0.00 C ATOM 260 C ASN A 19 7.350 1.104 -13.844 1.00 0.00 C ATOM 261 O ASN A 19 6.346 0.446 -13.991 1.00 0.00 O ATOM 262 CB ASN A 19 7.076 3.523 -13.301 1.00 0.00 C ATOM 263 CG ASN A 19 5.607 3.584 -13.758 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.811 2.550 -13.664 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 5.157 4.612 -14.220 1.00 0.00 N flip ATOM 0 H ASN A 19 9.334 2.983 -12.286 1.00 0.00 H new ATOM 0 HA ASN A 19 6.694 1.892 -11.933 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.261 4.295 -12.554 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.732 3.733 -14.145 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.752 5.436 -14.306 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.184 4.652 -14.522 1.00 0.00 H new ATOM 272 N GLY A 20 8.391 0.985 -14.617 1.00 0.00 N ATOM 273 CA GLY A 20 8.412 -0.006 -15.744 1.00 0.00 C ATOM 274 C GLY A 20 8.030 -1.380 -15.188 1.00 0.00 C ATOM 275 O GLY A 20 7.122 -2.048 -15.653 1.00 0.00 O ATOM 0 H GLY A 20 9.243 1.537 -14.520 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.714 0.294 -16.526 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.402 -0.043 -16.198 1.00 0.00 H new ATOM 279 N GLU A 21 8.739 -1.779 -14.168 1.00 0.00 N ATOM 280 CA GLU A 21 8.474 -3.100 -13.519 1.00 0.00 C ATOM 281 C GLU A 21 7.039 -3.064 -12.966 1.00 0.00 C ATOM 282 O GLU A 21 6.265 -3.982 -13.159 1.00 0.00 O ATOM 283 CB GLU A 21 9.556 -3.273 -12.413 1.00 0.00 C ATOM 284 CG GLU A 21 9.723 -4.746 -11.919 1.00 0.00 C ATOM 285 CD GLU A 21 9.980 -5.694 -13.092 1.00 0.00 C ATOM 286 OE1 GLU A 21 8.983 -6.099 -13.660 1.00 0.00 O ATOM 287 OE2 GLU A 21 11.121 -5.990 -13.412 1.00 0.00 O ATOM 0 H GLU A 21 9.499 -1.242 -13.750 1.00 0.00 H new ATOM 0 HA GLU A 21 8.539 -3.950 -14.198 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.513 -2.917 -12.795 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.297 -2.642 -11.563 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.551 -4.804 -11.212 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.825 -5.058 -11.385 1.00 0.00 H new ATOM 294 N CYS A 22 6.714 -1.996 -12.287 1.00 0.00 N ATOM 295 CA CYS A 22 5.336 -1.853 -11.709 1.00 0.00 C ATOM 296 C CYS A 22 4.264 -2.115 -12.794 1.00 0.00 C ATOM 297 O CYS A 22 3.318 -2.856 -12.594 1.00 0.00 O ATOM 298 CB CYS A 22 5.232 -0.449 -11.137 1.00 0.00 C ATOM 299 SG CYS A 22 4.111 -0.269 -9.736 1.00 0.00 S ATOM 0 H CYS A 22 7.341 -1.213 -12.105 1.00 0.00 H new ATOM 0 HA CYS A 22 5.162 -2.585 -10.921 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.226 -0.125 -10.830 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.908 0.225 -11.930 1.00 0.00 H new ATOM 304 N LYS A 23 4.423 -1.493 -13.932 1.00 0.00 N ATOM 305 CA LYS A 23 3.460 -1.674 -15.065 1.00 0.00 C ATOM 306 C LYS A 23 3.485 -3.175 -15.397 1.00 0.00 C ATOM 307 O LYS A 23 2.451 -3.779 -15.605 1.00 0.00 O ATOM 308 CB LYS A 23 3.940 -0.816 -16.268 1.00 0.00 C ATOM 309 CG LYS A 23 2.743 -0.201 -17.043 1.00 0.00 C ATOM 310 CD LYS A 23 1.965 0.775 -16.097 1.00 0.00 C ATOM 311 CE LYS A 23 0.926 1.593 -16.880 1.00 0.00 C ATOM 312 NZ LYS A 23 0.006 0.671 -17.613 1.00 0.00 N ATOM 0 H LYS A 23 5.193 -0.855 -14.130 1.00 0.00 H new ATOM 0 HA LYS A 23 2.446 -1.357 -14.820 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.591 -0.019 -15.910 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.533 -1.433 -16.943 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.100 0.334 -17.923 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.079 -0.990 -17.397 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.468 0.206 -15.312 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.668 1.448 -15.606 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.356 2.224 -16.197 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.428 2.257 -17.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.801 1.210 -17.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.518 0.223 -18.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.340 -0.063 -16.963 1.00 0.00 H new ATOM 326 N ARG A 24 4.667 -3.744 -15.453 1.00 0.00 N ATOM 327 CA ARG A 24 4.778 -5.200 -15.747 1.00 0.00 C ATOM 328 C ARG A 24 4.005 -5.983 -14.666 1.00 0.00 C ATOM 329 O ARG A 24 3.574 -7.094 -14.900 1.00 0.00 O ATOM 330 CB ARG A 24 6.277 -5.643 -15.739 1.00 0.00 C ATOM 331 CG ARG A 24 6.403 -6.698 -16.850 1.00 0.00 C ATOM 332 CD ARG A 24 7.683 -7.582 -16.758 1.00 0.00 C ATOM 333 NE ARG A 24 8.876 -6.861 -17.303 1.00 0.00 N ATOM 334 CZ ARG A 24 10.068 -7.211 -16.908 1.00 0.00 C ATOM 335 NH1 ARG A 24 10.517 -6.736 -15.793 1.00 0.00 N ATOM 336 NH2 ARG A 24 10.737 -8.030 -17.668 1.00 0.00 N ATOM 0 H ARG A 24 5.554 -3.261 -15.308 1.00 0.00 H new ATOM 0 HA ARG A 24 4.360 -5.403 -16.733 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.937 -4.796 -15.926 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.558 -6.058 -14.771 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.527 -7.345 -16.820 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.394 -6.193 -17.816 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.864 -7.858 -15.719 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.530 -8.508 -17.312 1.00 0.00 H new ATOM 0 HE ARG A 24 8.758 -6.104 -17.976 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.941 -6.100 -15.241 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.447 -6.997 -15.465 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.325 -8.373 -18.536 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.673 -8.329 -17.396 1.00 0.00 H new ATOM 350 N ARG A 25 3.849 -5.400 -13.505 1.00 0.00 N ATOM 351 CA ARG A 25 3.104 -6.109 -12.418 1.00 0.00 C ATOM 352 C ARG A 25 1.612 -5.761 -12.484 1.00 0.00 C ATOM 353 O ARG A 25 0.862 -6.062 -11.577 1.00 0.00 O ATOM 354 CB ARG A 25 3.673 -5.685 -11.042 1.00 0.00 C ATOM 355 CG ARG A 25 5.222 -5.705 -11.046 1.00 0.00 C ATOM 356 CD ARG A 25 5.758 -6.100 -9.650 1.00 0.00 C ATOM 357 NE ARG A 25 7.237 -6.368 -9.756 1.00 0.00 N ATOM 358 CZ ARG A 25 7.742 -7.535 -9.448 1.00 0.00 C ATOM 359 NH1 ARG A 25 7.160 -8.579 -9.951 1.00 0.00 N ATOM 360 NH2 ARG A 25 8.786 -7.623 -8.669 1.00 0.00 N ATOM 0 H ARG A 25 4.201 -4.474 -13.263 1.00 0.00 H new ATOM 0 HA ARG A 25 3.223 -7.184 -12.550 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.320 -4.684 -10.792 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.300 -6.357 -10.269 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.581 -6.412 -11.794 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.604 -4.723 -11.325 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.570 -5.301 -8.933 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.239 -6.986 -9.283 1.00 0.00 H new ATOM 0 HE ARG A 25 7.858 -5.624 -10.075 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.347 -8.467 -10.557 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.515 -9.512 -9.741 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.216 -6.777 -8.294 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.172 -8.538 -8.435 1.00 0.00 H new ATOM 374 N GLY A 26 1.188 -5.134 -13.549 1.00 0.00 N ATOM 375 CA GLY A 26 -0.250 -4.760 -13.672 1.00 0.00 C ATOM 376 C GLY A 26 -0.584 -3.759 -12.560 1.00 0.00 C ATOM 377 O GLY A 26 -1.742 -3.589 -12.228 1.00 0.00 O ATOM 0 H GLY A 26 1.775 -4.865 -14.338 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.446 -4.320 -14.650 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.881 -5.645 -13.588 1.00 0.00 H new ATOM 381 N TYR A 27 0.418 -3.110 -12.009 1.00 0.00 N ATOM 382 CA TYR A 27 0.119 -2.124 -10.914 1.00 0.00 C ATOM 383 C TYR A 27 -0.196 -0.742 -11.521 1.00 0.00 C ATOM 384 O TYR A 27 0.108 -0.465 -12.667 1.00 0.00 O ATOM 385 CB TYR A 27 1.355 -2.046 -9.963 1.00 0.00 C ATOM 386 CG TYR A 27 1.650 -3.377 -9.219 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.843 -4.501 -9.307 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.774 -3.462 -8.423 1.00 0.00 C ATOM 389 CE1 TYR A 27 1.153 -5.663 -8.625 1.00 0.00 C ATOM 390 CE2 TYR A 27 3.081 -4.621 -7.742 1.00 0.00 C ATOM 391 CZ TYR A 27 2.281 -5.733 -7.833 1.00 0.00 C ATOM 392 OH TYR A 27 2.635 -6.874 -7.137 1.00 0.00 O ATOM 0 H TYR A 27 1.401 -3.214 -12.259 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.753 -2.446 -10.345 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.233 -1.761 -10.544 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.189 -1.258 -9.229 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.045 -4.468 -9.920 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.425 -2.605 -8.332 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.507 -6.524 -8.713 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.967 -4.655 -7.126 1.00 0.00 H new ATOM 0 HH TYR A 27 3.465 -6.711 -6.642 1.00 0.00 H new ATOM 402 N LYS A 28 -0.794 0.102 -10.724 1.00 0.00 N ATOM 403 CA LYS A 28 -1.173 1.483 -11.175 1.00 0.00 C ATOM 404 C LYS A 28 0.077 2.255 -11.626 1.00 0.00 C ATOM 405 O LYS A 28 0.028 3.058 -12.539 1.00 0.00 O ATOM 406 CB LYS A 28 -1.794 2.271 -10.019 1.00 0.00 C ATOM 407 CG LYS A 28 -2.994 1.553 -9.351 1.00 0.00 C ATOM 408 CD LYS A 28 -3.162 1.972 -7.846 1.00 0.00 C ATOM 409 CE LYS A 28 -3.621 3.443 -7.646 1.00 0.00 C ATOM 410 NZ LYS A 28 -2.664 4.437 -8.235 1.00 0.00 N ATOM 0 H LYS A 28 -1.043 -0.108 -9.757 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.883 1.378 -11.995 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.029 2.458 -9.266 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.123 3.243 -10.388 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.908 1.787 -9.897 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.853 0.474 -9.414 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.887 1.309 -7.374 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.213 1.825 -7.331 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.602 3.577 -8.101 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.734 3.642 -6.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.415 5.147 -7.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.803 3.946 -8.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.110 4.908 -9.048 1.00 0.00 H new ATOM 424 N GLY A 29 1.165 1.999 -10.956 1.00 0.00 N ATOM 425 CA GLY A 29 2.450 2.688 -11.289 1.00 0.00 C ATOM 426 C GLY A 29 3.345 2.670 -10.050 1.00 0.00 C ATOM 427 O GLY A 29 2.860 2.480 -8.955 1.00 0.00 O ATOM 0 H GLY A 29 1.223 1.336 -10.183 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.944 2.186 -12.121 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.259 3.714 -11.604 1.00 0.00 H new ATOM 431 N GLY A 30 4.627 2.860 -10.213 1.00 0.00 N ATOM 432 CA GLY A 30 5.550 2.848 -9.045 1.00 0.00 C ATOM 433 C GLY A 30 6.699 3.810 -9.279 1.00 0.00 C ATOM 434 O GLY A 30 6.917 4.292 -10.370 1.00 0.00 O ATOM 0 H GLY A 30 5.076 3.024 -11.114 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.009 3.128 -8.141 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.935 1.841 -8.886 1.00 0.00 H new ATOM 438 N HIS A 31 7.428 4.087 -8.247 1.00 0.00 N ATOM 439 CA HIS A 31 8.589 5.031 -8.333 1.00 0.00 C ATOM 440 C HIS A 31 9.285 5.053 -6.980 1.00 0.00 C ATOM 441 O HIS A 31 8.761 4.536 -6.013 1.00 0.00 O ATOM 442 CB HIS A 31 8.114 6.471 -8.608 1.00 0.00 C ATOM 443 CG HIS A 31 6.776 6.625 -7.856 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.612 6.266 -8.339 1.00 0.00 N ATOM 445 CD2 HIS A 31 6.524 7.113 -6.570 1.00 0.00 C ATOM 446 CE1 HIS A 31 4.671 6.485 -7.469 1.00 0.00 C ATOM 447 NE2 HIS A 31 5.229 6.992 -6.410 1.00 0.00 N ATOM 0 H HIS A 31 7.273 3.694 -7.319 1.00 0.00 H new ATOM 0 HA HIS A 31 9.244 4.697 -9.138 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.846 7.198 -8.256 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.984 6.642 -9.677 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.240 7.504 -5.863 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.618 6.283 -7.602 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.725 7.261 -5.565 1.00 0.00 H new ATOM 456 N CYS A 32 10.434 5.673 -6.913 1.00 0.00 N ATOM 457 CA CYS A 32 11.138 5.719 -5.597 1.00 0.00 C ATOM 458 C CYS A 32 10.560 6.920 -4.825 1.00 0.00 C ATOM 459 O CYS A 32 9.823 7.713 -5.382 1.00 0.00 O ATOM 460 CB CYS A 32 12.665 5.891 -5.806 1.00 0.00 C ATOM 461 SG CYS A 32 13.650 5.341 -4.389 1.00 0.00 S ATOM 0 H CYS A 32 10.905 6.138 -7.689 1.00 0.00 H new ATOM 0 HA CYS A 32 10.989 4.793 -5.042 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.969 5.330 -6.690 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.881 6.941 -6.004 1.00 0.00 H new ATOM 466 N GLY A 33 10.888 7.033 -3.569 1.00 0.00 N ATOM 467 CA GLY A 33 10.350 8.184 -2.772 1.00 0.00 C ATOM 468 C GLY A 33 10.803 8.079 -1.323 1.00 0.00 C ATOM 469 O GLY A 33 9.994 8.030 -0.419 1.00 0.00 O ATOM 0 H GLY A 33 11.496 6.391 -3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.695 9.125 -3.201 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.261 8.192 -2.820 1.00 0.00 H new ATOM 473 N SER A 34 12.085 8.034 -1.097 1.00 0.00 N ATOM 474 CA SER A 34 12.592 7.931 0.291 1.00 0.00 C ATOM 475 C SER A 34 13.853 8.816 0.373 1.00 0.00 C ATOM 476 O SER A 34 13.963 9.797 -0.337 1.00 0.00 O ATOM 477 CB SER A 34 12.808 6.406 0.513 1.00 0.00 C ATOM 478 OG SER A 34 11.520 5.806 0.292 1.00 0.00 O ATOM 0 H SER A 34 12.804 8.065 -1.820 1.00 0.00 H new ATOM 0 HA SER A 34 11.936 8.291 1.083 1.00 0.00 H new ATOM 0 HB2 SER A 34 13.551 6.009 -0.179 1.00 0.00 H new ATOM 0 HB3 SER A 34 13.169 6.202 1.521 1.00 0.00 H new ATOM 0 HG SER A 34 11.530 4.881 0.615 1.00 0.00 H new ATOM 484 N PHE A 35 14.769 8.483 1.237 1.00 0.00 N ATOM 485 CA PHE A 35 16.023 9.298 1.365 1.00 0.00 C ATOM 486 C PHE A 35 17.098 8.703 0.455 1.00 0.00 C ATOM 487 O PHE A 35 17.241 7.502 0.384 1.00 0.00 O ATOM 488 CB PHE A 35 16.506 9.276 2.818 1.00 0.00 C ATOM 489 CG PHE A 35 17.663 10.275 2.972 1.00 0.00 C ATOM 490 CD1 PHE A 35 18.964 9.904 2.691 1.00 0.00 C ATOM 491 CD2 PHE A 35 17.409 11.569 3.386 1.00 0.00 C ATOM 492 CE1 PHE A 35 19.994 10.813 2.820 1.00 0.00 C ATOM 493 CE2 PHE A 35 18.437 12.478 3.516 1.00 0.00 C ATOM 494 CZ PHE A 35 19.732 12.101 3.233 1.00 0.00 C ATOM 0 H PHE A 35 14.710 7.681 1.864 1.00 0.00 H new ATOM 0 HA PHE A 35 15.824 10.329 1.073 1.00 0.00 H new ATOM 0 HB2 PHE A 35 15.689 9.538 3.491 1.00 0.00 H new ATOM 0 HB3 PHE A 35 16.835 8.273 3.091 1.00 0.00 H new ATOM 0 HD1 PHE A 35 19.176 8.895 2.368 1.00 0.00 H new ATOM 0 HD2 PHE A 35 16.396 11.871 3.610 1.00 0.00 H new ATOM 0 HE1 PHE A 35 21.008 10.514 2.597 1.00 0.00 H new ATOM 0 HE2 PHE A 35 18.227 13.487 3.840 1.00 0.00 H new ATOM 0 HZ PHE A 35 20.538 12.812 3.335 1.00 0.00 H new ATOM 504 N ALA A 36 17.845 9.551 -0.189 1.00 0.00 N ATOM 505 CA ALA A 36 18.929 9.104 -1.123 1.00 0.00 C ATOM 506 C ALA A 36 18.468 7.933 -2.018 1.00 0.00 C ATOM 507 O ALA A 36 19.265 7.099 -2.394 1.00 0.00 O ATOM 508 CB ALA A 36 20.125 8.703 -0.290 1.00 0.00 C ATOM 0 H ALA A 36 17.752 10.564 -0.109 1.00 0.00 H new ATOM 0 HA ALA A 36 19.189 9.923 -1.794 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.931 8.373 -0.946 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.462 9.557 0.297 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.846 7.890 0.380 1.00 0.00 H new ATOM 514 N ASN A 37 17.195 7.901 -2.352 1.00 0.00 N ATOM 515 CA ASN A 37 16.674 6.792 -3.229 1.00 0.00 C ATOM 516 C ASN A 37 16.990 5.427 -2.608 1.00 0.00 C ATOM 517 O ASN A 37 18.032 4.863 -2.844 1.00 0.00 O ATOM 518 CB ASN A 37 17.341 6.923 -4.620 1.00 0.00 C ATOM 519 CG ASN A 37 17.216 8.375 -5.075 1.00 0.00 C ATOM 520 OD1 ASN A 37 16.140 8.855 -5.355 1.00 0.00 O ATOM 521 ND2 ASN A 37 18.275 9.125 -5.158 1.00 0.00 N ATOM 0 H ASN A 37 16.499 8.587 -2.060 1.00 0.00 H new ATOM 0 HA ASN A 37 15.591 6.869 -3.327 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.390 6.630 -4.568 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.860 6.257 -5.336 1.00 0.00 H new ATOM 0 HD21 ASN A 37 18.189 10.097 -5.454 1.00 0.00 H new ATOM 0 HD22 ASN A 37 19.191 8.741 -4.927 1.00 0.00 H new ATOM 528 N VAL A 38 16.097 4.906 -1.811 1.00 0.00 N ATOM 529 CA VAL A 38 16.347 3.568 -1.178 1.00 0.00 C ATOM 530 C VAL A 38 15.205 2.552 -1.398 1.00 0.00 C ATOM 531 O VAL A 38 15.439 1.358 -1.362 1.00 0.00 O ATOM 532 CB VAL A 38 16.592 3.794 0.347 1.00 0.00 C ATOM 533 CG1 VAL A 38 17.978 4.365 0.535 1.00 0.00 C ATOM 534 CG2 VAL A 38 15.598 4.770 0.932 1.00 0.00 C ATOM 0 H VAL A 38 15.208 5.342 -1.568 1.00 0.00 H new ATOM 0 HA VAL A 38 17.220 3.127 -1.659 1.00 0.00 H new ATOM 0 HB VAL A 38 16.480 2.836 0.854 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.163 4.528 1.597 1.00 0.00 H new ATOM 0 HG12 VAL A 38 18.716 3.666 0.141 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.056 5.313 0.003 1.00 0.00 H new ATOM 0 HG21 VAL A 38 15.800 4.902 1.995 1.00 0.00 H new ATOM 0 HG22 VAL A 38 15.688 5.730 0.424 1.00 0.00 H new ATOM 0 HG23 VAL A 38 14.588 4.383 0.800 1.00 0.00 H new ATOM 544 N ASN A 39 14.012 3.034 -1.629 1.00 0.00 N ATOM 545 CA ASN A 39 12.846 2.123 -1.836 1.00 0.00 C ATOM 546 C ASN A 39 12.014 2.409 -3.102 1.00 0.00 C ATOM 547 O ASN A 39 11.562 3.530 -3.266 1.00 0.00 O ATOM 548 CB ASN A 39 11.915 2.275 -0.656 1.00 0.00 C ATOM 549 CG ASN A 39 12.580 2.215 0.713 1.00 0.00 C ATOM 550 OD1 ASN A 39 12.571 3.282 1.460 1.00 0.00 O flip ATOM 551 ND2 ASN A 39 13.111 1.210 1.128 1.00 0.00 N flip ATOM 0 H ASN A 39 13.793 4.029 -1.684 1.00 0.00 H new ATOM 0 HA ASN A 39 13.265 1.123 -1.946 1.00 0.00 H new ATOM 0 HB2 ASN A 39 11.394 3.228 -0.746 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.159 1.492 -0.708 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.126 0.367 0.554 1.00 0.00 H new ATOM 0 HD22 ASN A 39 13.544 1.206 2.052 1.00 0.00 H new ATOM 558 N CYS A 40 11.792 1.423 -3.936 1.00 0.00 N ATOM 559 CA CYS A 40 10.978 1.635 -5.185 1.00 0.00 C ATOM 560 C CYS A 40 9.550 1.219 -4.788 1.00 0.00 C ATOM 561 O CYS A 40 9.250 0.043 -4.703 1.00 0.00 O ATOM 562 CB CYS A 40 11.447 0.725 -6.336 1.00 0.00 C ATOM 563 SG CYS A 40 10.196 0.398 -7.600 1.00 0.00 S ATOM 0 H CYS A 40 12.140 0.473 -3.809 1.00 0.00 H new ATOM 0 HA CYS A 40 11.063 2.664 -5.534 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.314 1.183 -6.812 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.778 -0.226 -5.918 1.00 0.00 H new ATOM 568 N TRP A 41 8.693 2.176 -4.571 1.00 0.00 N ATOM 569 CA TRP A 41 7.290 1.849 -4.161 1.00 0.00 C ATOM 570 C TRP A 41 6.365 1.748 -5.367 1.00 0.00 C ATOM 571 O TRP A 41 6.626 2.332 -6.395 1.00 0.00 O ATOM 572 CB TRP A 41 6.755 2.952 -3.259 1.00 0.00 C ATOM 573 CG TRP A 41 7.720 3.251 -2.117 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.673 4.229 -2.097 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.744 2.568 -0.967 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.225 4.074 -0.905 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.734 3.096 -0.146 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.956 1.486 -0.556 1.00 0.00 C ATOM 579 CZ2 TRP A 41 8.940 2.531 1.110 1.00 0.00 C ATOM 580 CZ3 TRP A 41 7.168 0.925 0.697 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.161 1.447 1.534 1.00 0.00 C ATOM 0 H TRP A 41 8.898 3.171 -4.658 1.00 0.00 H new ATOM 0 HA TRP A 41 7.314 0.890 -3.644 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.591 3.856 -3.845 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.788 2.655 -2.853 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.916 4.950 -2.864 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.986 4.672 -0.584 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.190 1.091 -1.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.704 2.931 1.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.568 0.089 1.024 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.327 1.013 2.509 1.00 0.00 H new ATOM 592 N CYS A 42 5.296 1.019 -5.231 1.00 0.00 N ATOM 593 CA CYS A 42 4.311 0.854 -6.337 1.00 0.00 C ATOM 594 C CYS A 42 2.920 1.203 -5.837 1.00 0.00 C ATOM 595 O CYS A 42 2.695 1.302 -4.645 1.00 0.00 O ATOM 596 CB CYS A 42 4.278 -0.583 -6.817 1.00 0.00 C ATOM 597 SG CYS A 42 5.276 -1.001 -8.260 1.00 0.00 S ATOM 0 H CYS A 42 5.056 0.516 -4.376 1.00 0.00 H new ATOM 0 HA CYS A 42 4.610 1.511 -7.153 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.596 -1.221 -5.992 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.242 -0.840 -7.038 1.00 0.00 H new ATOM 602 N GLU A 43 2.012 1.372 -6.746 1.00 0.00 N ATOM 603 CA GLU A 43 0.622 1.705 -6.385 1.00 0.00 C ATOM 604 C GLU A 43 -0.298 0.536 -6.763 1.00 0.00 C ATOM 605 O GLU A 43 -0.554 0.290 -7.928 1.00 0.00 O ATOM 606 CB GLU A 43 0.301 2.966 -7.123 1.00 0.00 C ATOM 607 CG GLU A 43 1.155 4.093 -6.513 1.00 0.00 C ATOM 608 CD GLU A 43 0.588 5.471 -6.835 1.00 0.00 C ATOM 609 OE1 GLU A 43 -0.630 5.597 -6.885 1.00 0.00 O ATOM 610 OE2 GLU A 43 1.431 6.330 -7.007 1.00 0.00 O ATOM 0 H GLU A 43 2.183 1.290 -7.748 1.00 0.00 H new ATOM 0 HA GLU A 43 0.482 1.862 -5.315 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.518 2.854 -8.185 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.760 3.200 -7.037 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.207 3.965 -5.432 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.175 4.022 -6.892 1.00 0.00 H new ATOM 617 N THR A 44 -0.770 -0.166 -5.772 1.00 0.00 N ATOM 618 CA THR A 44 -1.675 -1.330 -6.008 1.00 0.00 C ATOM 619 C THR A 44 -3.018 -1.110 -5.282 1.00 0.00 C ATOM 620 O THR A 44 -3.004 -1.087 -4.060 1.00 0.00 O ATOM 621 CB THR A 44 -0.944 -2.585 -5.484 1.00 0.00 C ATOM 622 OG1 THR A 44 -0.510 -2.187 -4.190 1.00 0.00 O ATOM 623 CG2 THR A 44 0.347 -2.848 -6.216 1.00 0.00 C ATOM 624 OXT THR A 44 -3.997 -0.966 -5.998 1.00 0.00 O ATOM 0 H THR A 44 -0.564 0.019 -4.790 1.00 0.00 H new ATOM 0 HA THR A 44 -1.903 -1.450 -7.067 1.00 0.00 H new ATOM 0 HB THR A 44 -1.596 -3.455 -5.565 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.219 -1.673 -3.751 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.821 -3.741 -5.809 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.140 -2.998 -7.276 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.015 -1.995 -6.094 1.00 0.00 H new TER 632 THR A 44