USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 267 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 40 CYS SG : rot 109:sc= 0.972 USER MOD Set 1.2: A 43 CYS SG : rot -75:sc= 0.519 USER MOD Set 1.3: A 47 SER OG : rot 128:sc= 0.337 USER MOD Set 1.4: A 58 CYS SG : rot -116:sc= 0.46 USER MOD Set 1.5: A 61 CYS SG : rot 168:sc= -0.395 USER MOD Set 2.1: A 41 ASN : amide:sc= 0.0564 X(o=-0.017,f=-0.31) USER MOD Set 2.2: A 65 ASN : amide:sc= -0.0737 X(o=-0.017,f=-0.42) USER MOD Single : A 34 MET CE :methyl 168:sc= 0 (180deg=-0.0786) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00795 USER MOD Single : A 44 ASN : amide:sc= 0.00486 X(o=0.0049,f=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.0358 USER MOD Single : A 50 GLN :FLIP amide:sc= -0.169 F(o=-1.2,f=-0.17) USER MOD Single : A 52 HIS : no HE2:sc= -0.189 K(o=-0.19,f=-2.2!) USER MOD Single : A 56 MET CE :methyl 166:sc= -0.141 (180deg=-0.737) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ -125:sc= 0.696 (180deg=0.196) USER MOD Single : A 63 SER OG : rot -143:sc= 0.395 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot -60:sc= 0.314 USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 15 N MET A 34 -0.085 12.903 3.194 1.00 0.00 N ATOM 16 CA MET A 34 -0.392 12.650 1.778 1.00 0.00 C ATOM 17 C MET A 34 -0.867 11.210 1.563 1.00 0.00 C ATOM 18 O MET A 34 -0.102 10.274 1.726 1.00 0.00 O ATOM 19 CB MET A 34 0.873 12.934 0.948 1.00 0.00 C ATOM 20 CG MET A 34 0.782 12.557 -0.524 1.00 0.00 C ATOM 21 SD MET A 34 2.393 12.586 -1.329 1.00 0.00 S ATOM 22 CE MET A 34 2.023 11.792 -2.885 1.00 0.00 C ATOM 0 HA MET A 34 -1.202 13.306 1.460 1.00 0.00 H new ATOM 0 HB2 MET A 34 1.104 13.997 1.021 1.00 0.00 H new ATOM 0 HB3 MET A 34 1.709 12.395 1.393 1.00 0.00 H new ATOM 0 HG2 MET A 34 0.348 11.561 -0.617 1.00 0.00 H new ATOM 0 HG3 MET A 34 0.109 13.247 -1.034 1.00 0.00 H new ATOM 0 HE1 MET A 34 2.860 11.927 -3.570 1.00 0.00 H new ATOM 0 HE2 MET A 34 1.857 10.727 -2.720 1.00 0.00 H new ATOM 0 HE3 MET A 34 1.126 12.237 -3.316 1.00 0.00 H new ATOM 32 N THR A 35 -2.129 11.040 1.210 1.00 0.00 N ATOM 33 CA THR A 35 -2.706 9.714 1.146 1.00 0.00 C ATOM 34 C THR A 35 -2.563 9.097 -0.239 1.00 0.00 C ATOM 35 O THR A 35 -2.955 9.681 -1.246 1.00 0.00 O ATOM 36 CB THR A 35 -4.182 9.720 1.581 1.00 0.00 C ATOM 37 OG1 THR A 35 -4.878 10.821 0.976 1.00 0.00 O ATOM 38 CG2 THR A 35 -4.292 9.827 3.089 1.00 0.00 C ATOM 0 H THR A 35 -2.767 11.798 0.966 1.00 0.00 H new ATOM 0 HA THR A 35 -2.145 9.095 1.846 1.00 0.00 H new ATOM 0 HB THR A 35 -4.634 8.783 1.254 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.816 10.811 1.260 1.00 0.00 H new ATOM 0 HG21 THR A 35 -5.343 9.830 3.378 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.791 8.977 3.552 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.821 10.752 3.423 1.00 0.00 H new ATOM 46 N VAL A 36 -1.957 7.916 -0.266 1.00 0.00 N ATOM 47 CA VAL A 36 -1.782 7.133 -1.480 1.00 0.00 C ATOM 48 C VAL A 36 -2.224 5.692 -1.221 1.00 0.00 C ATOM 49 O VAL A 36 -1.996 5.147 -0.136 1.00 0.00 O ATOM 50 CB VAL A 36 -0.309 7.146 -2.006 1.00 0.00 C ATOM 51 CG1 VAL A 36 0.053 8.510 -2.567 1.00 0.00 C ATOM 52 CG2 VAL A 36 0.701 6.749 -0.928 1.00 0.00 C ATOM 0 H VAL A 36 -1.569 7.471 0.566 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.399 7.591 -2.253 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.258 6.401 -2.800 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.082 8.494 -2.926 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -0.616 8.753 -3.392 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.047 9.263 -1.785 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.708 6.774 -1.345 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.636 7.448 -0.094 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.480 5.742 -0.575 1.00 0.00 H new ATOM 62 N ASP A 37 -2.891 5.100 -2.200 1.00 0.00 N ATOM 63 CA ASP A 37 -3.286 3.705 -2.119 1.00 0.00 C ATOM 64 C ASP A 37 -2.152 2.812 -2.613 1.00 0.00 C ATOM 65 O ASP A 37 -1.611 2.990 -3.706 1.00 0.00 O ATOM 66 CB ASP A 37 -4.602 3.443 -2.879 1.00 0.00 C ATOM 67 CG ASP A 37 -4.567 3.840 -4.342 1.00 0.00 C ATOM 68 OD1 ASP A 37 -4.608 5.052 -4.636 1.00 0.00 O ATOM 69 OD2 ASP A 37 -4.487 2.949 -5.201 1.00 0.00 O ATOM 0 H ASP A 37 -3.170 5.567 -3.062 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.480 3.459 -1.075 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.844 2.383 -2.808 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.407 3.987 -2.386 1.00 0.00 H new ATOM 74 N ILE A 38 -1.747 1.895 -1.758 1.00 0.00 N ATOM 75 CA ILE A 38 -0.640 1.002 -2.055 1.00 0.00 C ATOM 76 C ILE A 38 -1.078 -0.453 -2.022 1.00 0.00 C ATOM 77 O ILE A 38 -1.694 -0.909 -1.069 1.00 0.00 O ATOM 78 CB ILE A 38 0.572 1.246 -1.109 1.00 0.00 C ATOM 79 CG1 ILE A 38 0.132 1.666 0.309 1.00 0.00 C ATOM 80 CG2 ILE A 38 1.492 2.298 -1.704 1.00 0.00 C ATOM 81 CD1 ILE A 38 -0.094 0.527 1.278 1.00 0.00 C ATOM 0 H ILE A 38 -2.171 1.746 -0.842 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.310 1.228 -3.069 1.00 0.00 H new ATOM 0 HB ILE A 38 1.107 0.301 -1.015 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.889 2.331 0.725 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.790 2.243 0.230 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.337 2.462 -1.036 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.857 1.957 -2.673 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.943 3.231 -1.831 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.400 0.927 2.245 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.875 -0.129 0.893 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.830 -0.039 1.396 1.00 0.00 H new ATOM 93 N LEU A 39 -0.687 -1.186 -3.046 1.00 0.00 N ATOM 94 CA LEU A 39 -1.186 -2.523 -3.279 1.00 0.00 C ATOM 95 C LEU A 39 -0.086 -3.514 -2.943 1.00 0.00 C ATOM 96 O LEU A 39 1.002 -3.459 -3.503 1.00 0.00 O ATOM 97 CB LEU A 39 -1.617 -2.640 -4.755 1.00 0.00 C ATOM 98 CG LEU A 39 -2.774 -3.597 -5.076 1.00 0.00 C ATOM 99 CD1 LEU A 39 -3.358 -3.258 -6.436 1.00 0.00 C ATOM 100 CD2 LEU A 39 -2.324 -5.047 -5.066 1.00 0.00 C ATOM 0 H LEU A 39 -0.012 -0.868 -3.741 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.050 -2.737 -2.650 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.894 -1.646 -5.105 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.749 -2.952 -5.336 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.531 -3.473 -4.302 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.179 -3.940 -6.660 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.729 -2.233 -6.427 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -2.586 -3.357 -7.199 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.171 -5.693 -5.298 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.543 -5.191 -5.813 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.934 -5.300 -4.080 1.00 0.00 H new ATOM 112 N CYS A 40 -0.394 -4.393 -1.993 1.00 0.00 N ATOM 113 CA CYS A 40 0.552 -5.382 -1.489 1.00 0.00 C ATOM 114 C CYS A 40 0.971 -6.385 -2.526 1.00 0.00 C ATOM 115 O CYS A 40 0.179 -6.832 -3.357 1.00 0.00 O ATOM 116 CB CYS A 40 -0.038 -6.168 -0.342 1.00 0.00 C ATOM 117 SG CYS A 40 0.276 -5.503 1.309 1.00 0.00 S ATOM 0 H CYS A 40 -1.311 -4.439 -1.550 1.00 0.00 H new ATOM 0 HA CYS A 40 1.419 -4.801 -1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.116 -6.234 -0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.352 -7.185 -0.384 1.00 0.00 H new ATOM 0 HG CYS A 40 -0.826 -5.018 1.798 1.00 0.00 H new ATOM 122 N ASN A 41 2.223 -6.756 -2.418 1.00 0.00 N ATOM 123 CA ASN A 41 2.773 -7.857 -3.174 1.00 0.00 C ATOM 124 C ASN A 41 2.515 -9.176 -2.419 1.00 0.00 C ATOM 125 O ASN A 41 2.670 -10.267 -2.969 1.00 0.00 O ATOM 126 CB ASN A 41 4.282 -7.640 -3.371 1.00 0.00 C ATOM 127 CG ASN A 41 4.613 -6.302 -4.037 1.00 0.00 C ATOM 128 OD1 ASN A 41 3.877 -5.814 -4.895 1.00 0.00 O ATOM 129 ND2 ASN A 41 5.718 -5.691 -3.633 1.00 0.00 N ATOM 0 H ASN A 41 2.894 -6.301 -1.800 1.00 0.00 H new ATOM 0 HA ASN A 41 2.294 -7.910 -4.152 1.00 0.00 H new ATOM 0 HB2 ASN A 41 4.780 -7.690 -2.403 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.684 -8.451 -3.979 1.00 0.00 H new ATOM 0 HD21 ASN A 41 5.979 -4.791 -4.035 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.307 -6.121 -2.920 1.00 0.00 H new ATOM 136 N ASP A 42 2.108 -9.050 -1.142 1.00 0.00 N ATOM 137 CA ASP A 42 1.876 -10.198 -0.275 1.00 0.00 C ATOM 138 C ASP A 42 0.388 -10.586 -0.154 1.00 0.00 C ATOM 139 O ASP A 42 0.039 -11.730 -0.418 1.00 0.00 O ATOM 140 CB ASP A 42 2.496 -9.954 1.115 1.00 0.00 C ATOM 141 CG ASP A 42 2.098 -8.631 1.759 1.00 0.00 C ATOM 142 OD1 ASP A 42 1.056 -8.579 2.442 1.00 0.00 O ATOM 143 OD2 ASP A 42 2.809 -7.640 1.562 1.00 0.00 O ATOM 0 H ASP A 42 1.934 -8.151 -0.693 1.00 0.00 H new ATOM 0 HA ASP A 42 2.369 -11.048 -0.746 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.204 -10.769 1.778 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.582 -9.989 1.026 1.00 0.00 H new ATOM 148 N CYS A 43 -0.489 -9.648 0.221 1.00 0.00 N ATOM 149 CA CYS A 43 -1.889 -9.996 0.508 1.00 0.00 C ATOM 150 C CYS A 43 -2.808 -9.718 -0.676 1.00 0.00 C ATOM 151 O CYS A 43 -3.988 -10.067 -0.616 1.00 0.00 O ATOM 152 CB CYS A 43 -2.409 -9.292 1.787 1.00 0.00 C ATOM 153 SG CYS A 43 -2.843 -7.513 1.643 1.00 0.00 S ATOM 0 H CYS A 43 -0.263 -8.660 0.332 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.906 -11.071 0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.292 -9.829 2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.649 -9.394 2.562 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.755 -6.804 1.592 1.00 0.00 H new ATOM 158 N ASN A 44 -2.236 -9.142 -1.760 1.00 0.00 N ATOM 159 CA ASN A 44 -2.957 -8.743 -2.964 1.00 0.00 C ATOM 160 C ASN A 44 -4.163 -7.850 -2.631 1.00 0.00 C ATOM 161 O ASN A 44 -5.302 -8.306 -2.533 1.00 0.00 O ATOM 162 CB ASN A 44 -3.333 -9.993 -3.781 1.00 0.00 C ATOM 163 CG ASN A 44 -3.848 -9.670 -5.163 1.00 0.00 C ATOM 164 OD1 ASN A 44 -3.091 -9.562 -6.119 1.00 0.00 O ATOM 165 ND2 ASN A 44 -5.141 -9.532 -5.265 1.00 0.00 N ATOM 0 H ASN A 44 -1.237 -8.943 -1.810 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.306 -8.129 -3.587 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.459 -10.638 -3.868 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.093 -10.557 -3.240 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -5.562 -9.325 -6.171 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.731 -9.631 -4.439 1.00 0.00 H new ATOM 172 N GLY A 45 -3.878 -6.577 -2.414 1.00 0.00 N ATOM 173 CA GLY A 45 -4.899 -5.632 -2.010 1.00 0.00 C ATOM 174 C GLY A 45 -4.304 -4.305 -1.605 1.00 0.00 C ATOM 175 O GLY A 45 -3.215 -4.259 -1.016 1.00 0.00 O ATOM 0 H GLY A 45 -2.945 -6.176 -2.512 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.600 -5.481 -2.831 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.468 -6.045 -1.177 1.00 0.00 H new ATOM 179 N ARG A 46 -5.017 -3.231 -1.910 1.00 0.00 N ATOM 180 CA ARG A 46 -4.500 -1.890 -1.702 1.00 0.00 C ATOM 181 C ARG A 46 -5.134 -1.195 -0.493 1.00 0.00 C ATOM 182 O ARG A 46 -6.277 -1.467 -0.120 1.00 0.00 O ATOM 183 CB ARG A 46 -4.649 -1.043 -2.979 1.00 0.00 C ATOM 184 CG ARG A 46 -6.071 -0.855 -3.466 1.00 0.00 C ATOM 185 CD ARG A 46 -6.126 0.042 -4.688 1.00 0.00 C ATOM 186 NE ARG A 46 -7.496 0.226 -5.159 1.00 0.00 N ATOM 187 CZ ARG A 46 -7.928 1.258 -5.880 1.00 0.00 C ATOM 188 NH1 ARG A 46 -7.109 2.241 -6.227 1.00 0.00 N ATOM 189 NH2 ARG A 46 -9.195 1.308 -6.251 1.00 0.00 N ATOM 0 H ARG A 46 -5.958 -3.264 -2.303 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.438 -1.989 -1.477 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.211 -0.061 -2.798 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.068 -1.509 -3.775 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.506 -1.825 -3.706 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.676 -0.423 -2.669 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.690 1.012 -4.448 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.522 -0.391 -5.485 1.00 0.00 H new ATOM 0 HE ARG A 46 -8.176 -0.494 -4.916 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.130 2.214 -5.941 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.458 3.024 -6.780 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -9.834 0.559 -5.985 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -9.534 2.095 -6.804 1.00 0.00 H new ATOM 203 N SER A 47 -4.351 -0.319 0.130 1.00 0.00 N ATOM 204 CA SER A 47 -4.792 0.460 1.277 1.00 0.00 C ATOM 205 C SER A 47 -4.374 1.911 1.111 1.00 0.00 C ATOM 206 O SER A 47 -3.206 2.191 0.839 1.00 0.00 O ATOM 207 CB SER A 47 -4.182 -0.096 2.567 1.00 0.00 C ATOM 208 OG SER A 47 -4.508 -1.463 2.754 1.00 0.00 O ATOM 0 H SER A 47 -3.388 -0.131 -0.150 1.00 0.00 H new ATOM 0 HA SER A 47 -5.878 0.397 1.338 1.00 0.00 H new ATOM 0 HB2 SER A 47 -3.099 0.019 2.536 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.540 0.483 3.418 1.00 0.00 H new ATOM 0 HG SER A 47 -3.688 -1.976 2.914 1.00 0.00 H new ATOM 214 N THR A 48 -5.320 2.826 1.270 1.00 0.00 N ATOM 215 CA THR A 48 -5.032 4.245 1.173 1.00 0.00 C ATOM 216 C THR A 48 -4.563 4.758 2.532 1.00 0.00 C ATOM 217 O THR A 48 -5.337 4.823 3.489 1.00 0.00 O ATOM 218 CB THR A 48 -6.271 5.035 0.700 1.00 0.00 C ATOM 219 OG1 THR A 48 -6.893 4.358 -0.402 1.00 0.00 O ATOM 220 CG2 THR A 48 -5.885 6.443 0.270 1.00 0.00 C ATOM 0 H THR A 48 -6.296 2.607 1.467 1.00 0.00 H new ATOM 0 HA THR A 48 -4.244 4.393 0.434 1.00 0.00 H new ATOM 0 HB THR A 48 -6.969 5.100 1.534 1.00 0.00 H new ATOM 0 HG1 THR A 48 -7.679 4.864 -0.695 1.00 0.00 H new ATOM 0 HG21 THR A 48 -6.775 6.980 -0.059 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.434 6.969 1.111 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.169 6.390 -0.550 1.00 0.00 H new ATOM 228 N VAL A 49 -3.281 5.089 2.600 1.00 0.00 N ATOM 229 CA VAL A 49 -2.628 5.514 3.839 1.00 0.00 C ATOM 230 C VAL A 49 -1.701 6.686 3.564 1.00 0.00 C ATOM 231 O VAL A 49 -1.473 7.029 2.409 1.00 0.00 O ATOM 232 CB VAL A 49 -1.811 4.367 4.507 1.00 0.00 C ATOM 233 CG1 VAL A 49 -2.730 3.327 5.121 1.00 0.00 C ATOM 234 CG2 VAL A 49 -0.862 3.703 3.515 1.00 0.00 C ATOM 0 H VAL A 49 -2.657 5.071 1.793 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.420 5.807 4.528 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.215 4.819 5.300 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.133 2.539 5.580 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.355 3.797 5.880 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.363 2.897 4.345 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.309 2.908 4.016 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.435 3.281 2.690 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.162 4.444 3.129 1.00 0.00 H new ATOM 244 N GLN A 50 -1.156 7.288 4.619 1.00 0.00 N ATOM 245 CA GLN A 50 -0.238 8.412 4.458 1.00 0.00 C ATOM 246 C GLN A 50 1.124 7.930 3.939 1.00 0.00 C ATOM 247 O GLN A 50 1.528 6.785 4.186 1.00 0.00 O ATOM 248 CB GLN A 50 -0.096 9.215 5.778 1.00 0.00 C ATOM 249 CG GLN A 50 0.338 8.401 7.003 1.00 0.00 C ATOM 250 CD GLN A 50 1.845 8.247 7.162 1.00 0.00 C ATOM 251 OE1 GLN A 50 2.605 9.278 6.832 1.00 0.00 O flip ATOM 252 NE2 GLN A 50 2.318 7.208 7.614 1.00 0.00 N flip ATOM 0 H GLN A 50 -1.332 7.019 5.587 1.00 0.00 H new ATOM 0 HA GLN A 50 -0.656 9.089 3.713 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.628 10.015 5.620 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -1.052 9.689 5.999 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.062 8.876 7.899 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -0.111 7.410 6.941 1.00 0.00 H new ATOM 0 HE21 GLN A 50 1.703 6.432 7.858 1.00 0.00 H new ATOM 0 HE22 GLN A 50 3.326 7.121 7.745 1.00 0.00 H new ATOM 261 N PHE A 51 1.794 8.808 3.198 1.00 0.00 N ATOM 262 CA PHE A 51 3.058 8.504 2.546 1.00 0.00 C ATOM 263 C PHE A 51 4.167 8.368 3.577 1.00 0.00 C ATOM 264 O PHE A 51 4.444 9.290 4.341 1.00 0.00 O ATOM 265 CB PHE A 51 3.387 9.595 1.515 1.00 0.00 C ATOM 266 CG PHE A 51 4.572 9.289 0.642 1.00 0.00 C ATOM 267 CD1 PHE A 51 4.501 8.290 -0.307 1.00 0.00 C ATOM 268 CD2 PHE A 51 5.757 9.990 0.782 1.00 0.00 C ATOM 269 CE1 PHE A 51 5.586 7.993 -1.106 1.00 0.00 C ATOM 270 CE2 PHE A 51 6.848 9.697 -0.010 1.00 0.00 C ATOM 271 CZ PHE A 51 6.760 8.697 -0.956 1.00 0.00 C ATOM 0 H PHE A 51 1.468 9.760 3.033 1.00 0.00 H new ATOM 0 HA PHE A 51 2.973 7.552 2.023 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.515 9.753 0.880 1.00 0.00 H new ATOM 0 HB3 PHE A 51 3.571 10.531 2.042 1.00 0.00 H new ATOM 0 HD1 PHE A 51 3.584 7.733 -0.426 1.00 0.00 H new ATOM 0 HD2 PHE A 51 5.829 10.775 1.520 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.515 7.211 -1.847 1.00 0.00 H new ATOM 0 HE2 PHE A 51 7.768 10.249 0.110 1.00 0.00 H new ATOM 0 HZ PHE A 51 7.612 8.466 -1.579 1.00 0.00 H new ATOM 281 N HIS A 52 4.772 7.195 3.596 1.00 0.00 N ATOM 282 CA HIS A 52 5.754 6.852 4.595 1.00 0.00 C ATOM 283 C HIS A 52 7.067 6.472 3.913 1.00 0.00 C ATOM 284 O HIS A 52 7.093 5.650 2.995 1.00 0.00 O ATOM 285 CB HIS A 52 5.209 5.710 5.472 1.00 0.00 C ATOM 286 CG HIS A 52 5.960 5.466 6.749 1.00 0.00 C ATOM 287 ND1 HIS A 52 6.332 4.208 7.167 1.00 0.00 N ATOM 288 CD2 HIS A 52 6.364 6.311 7.721 1.00 0.00 C ATOM 289 CE1 HIS A 52 6.926 4.291 8.338 1.00 0.00 C ATOM 290 NE2 HIS A 52 6.959 5.557 8.700 1.00 0.00 N ATOM 0 H HIS A 52 4.593 6.456 2.916 1.00 0.00 H new ATOM 0 HA HIS A 52 5.953 7.707 5.242 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.169 5.927 5.717 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.213 4.791 4.886 1.00 0.00 H new ATOM 0 HD1 HIS A 52 6.172 3.344 6.648 1.00 0.00 H new ATOM 0 HD2 HIS A 52 6.241 7.384 7.727 1.00 0.00 H new ATOM 0 HE1 HIS A 52 7.320 3.461 8.906 1.00 0.00 H new ATOM 299 N ILE A 53 8.145 7.095 4.383 1.00 0.00 N ATOM 300 CA ILE A 53 9.496 6.907 3.830 1.00 0.00 C ATOM 301 C ILE A 53 9.996 5.466 4.051 1.00 0.00 C ATOM 302 O ILE A 53 10.699 4.905 3.209 1.00 0.00 O ATOM 303 CB ILE A 53 10.476 7.933 4.469 1.00 0.00 C ATOM 304 CG1 ILE A 53 9.950 9.359 4.250 1.00 0.00 C ATOM 305 CG2 ILE A 53 11.889 7.806 3.899 1.00 0.00 C ATOM 306 CD1 ILE A 53 10.574 10.403 5.155 1.00 0.00 C ATOM 0 H ILE A 53 8.112 7.750 5.164 1.00 0.00 H new ATOM 0 HA ILE A 53 9.454 7.078 2.754 1.00 0.00 H new ATOM 0 HB ILE A 53 10.531 7.718 5.536 1.00 0.00 H new ATOM 0 HG12 ILE A 53 10.127 9.643 3.213 1.00 0.00 H new ATOM 0 HG13 ILE A 53 8.871 9.362 4.402 1.00 0.00 H new ATOM 0 HG21 ILE A 53 12.540 8.541 4.373 1.00 0.00 H new ATOM 0 HG22 ILE A 53 12.271 6.804 4.093 1.00 0.00 H new ATOM 0 HG23 ILE A 53 11.865 7.983 2.824 1.00 0.00 H new ATOM 0 HD11 ILE A 53 10.145 11.380 4.933 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.375 10.148 6.196 1.00 0.00 H new ATOM 0 HD13 ILE A 53 11.651 10.433 4.988 1.00 0.00 H new ATOM 318 N LEU A 54 9.573 4.853 5.158 1.00 0.00 N ATOM 319 CA LEU A 54 9.950 3.474 5.480 1.00 0.00 C ATOM 320 C LEU A 54 8.880 2.479 4.994 1.00 0.00 C ATOM 321 O LEU A 54 8.755 1.377 5.530 1.00 0.00 O ATOM 322 CB LEU A 54 10.179 3.308 7.001 1.00 0.00 C ATOM 323 CG LEU A 54 11.404 4.013 7.633 1.00 0.00 C ATOM 324 CD1 LEU A 54 12.667 3.790 6.810 1.00 0.00 C ATOM 325 CD2 LEU A 54 11.153 5.501 7.867 1.00 0.00 C ATOM 0 H LEU A 54 8.966 5.292 5.850 1.00 0.00 H new ATOM 0 HA LEU A 54 10.883 3.256 4.960 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.286 3.666 7.514 1.00 0.00 H new ATOM 0 HB3 LEU A 54 10.262 2.242 7.212 1.00 0.00 H new ATOM 0 HG LEU A 54 11.560 3.555 8.610 1.00 0.00 H new ATOM 0 HD11 LEU A 54 13.505 4.300 7.285 1.00 0.00 H new ATOM 0 HD12 LEU A 54 12.878 2.722 6.750 1.00 0.00 H new ATOM 0 HD13 LEU A 54 12.522 4.188 5.806 1.00 0.00 H new ATOM 0 HD21 LEU A 54 12.039 5.954 8.312 1.00 0.00 H new ATOM 0 HD22 LEU A 54 10.935 5.987 6.916 1.00 0.00 H new ATOM 0 HD23 LEU A 54 10.305 5.625 8.541 1.00 0.00 H new ATOM 337 N GLY A 55 8.117 2.883 3.970 1.00 0.00 N ATOM 338 CA GLY A 55 7.114 2.015 3.382 1.00 0.00 C ATOM 339 C GLY A 55 5.726 2.280 3.920 1.00 0.00 C ATOM 340 O GLY A 55 5.515 2.283 5.137 1.00 0.00 O ATOM 0 H GLY A 55 8.182 3.805 3.539 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.112 2.150 2.300 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.381 0.976 3.573 1.00 0.00 H new ATOM 344 N MET A 56 4.779 2.503 3.013 1.00 0.00 N ATOM 345 CA MET A 56 3.384 2.761 3.381 1.00 0.00 C ATOM 346 C MET A 56 2.718 1.492 3.907 1.00 0.00 C ATOM 347 O MET A 56 2.763 0.439 3.266 1.00 0.00 O ATOM 348 CB MET A 56 2.592 3.304 2.188 1.00 0.00 C ATOM 349 CG MET A 56 2.856 4.759 1.831 1.00 0.00 C ATOM 350 SD MET A 56 4.489 5.069 1.119 1.00 0.00 S ATOM 351 CE MET A 56 4.378 4.230 -0.452 1.00 0.00 C ATOM 0 H MET A 56 4.952 2.511 2.008 1.00 0.00 H new ATOM 0 HA MET A 56 3.386 3.513 4.170 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.815 2.689 1.316 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.529 3.187 2.397 1.00 0.00 H new ATOM 0 HG2 MET A 56 2.096 5.091 1.124 1.00 0.00 H new ATOM 0 HG3 MET A 56 2.743 5.367 2.729 1.00 0.00 H new ATOM 0 HE1 MET A 56 5.204 4.543 -1.091 1.00 0.00 H new ATOM 0 HE2 MET A 56 4.429 3.153 -0.294 1.00 0.00 H new ATOM 0 HE3 MET A 56 3.433 4.481 -0.933 1.00 0.00 H new ATOM 361 N LYS A 57 2.084 1.610 5.070 1.00 0.00 N ATOM 362 CA LYS A 57 1.579 0.451 5.791 1.00 0.00 C ATOM 363 C LYS A 57 0.126 0.149 5.441 1.00 0.00 C ATOM 364 O LYS A 57 -0.789 0.886 5.801 1.00 0.00 O ATOM 365 CB LYS A 57 1.750 0.648 7.303 1.00 0.00 C ATOM 366 CG LYS A 57 1.376 -0.581 8.130 1.00 0.00 C ATOM 367 CD LYS A 57 1.735 -0.415 9.599 1.00 0.00 C ATOM 368 CE LYS A 57 3.238 -0.277 9.790 1.00 0.00 C ATOM 369 NZ LYS A 57 3.610 -0.210 11.219 1.00 0.00 N ATOM 0 H LYS A 57 1.908 2.502 5.533 1.00 0.00 H new ATOM 0 HA LYS A 57 2.167 -0.413 5.481 1.00 0.00 H new ATOM 0 HB2 LYS A 57 2.787 0.913 7.511 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.136 1.490 7.622 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.306 -0.767 8.038 1.00 0.00 H new ATOM 0 HG3 LYS A 57 1.887 -1.456 7.729 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.233 0.465 10.001 1.00 0.00 H new ATOM 0 HD3 LYS A 57 1.372 -1.274 10.163 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.742 -1.123 9.323 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.587 0.622 9.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.642 -0.116 11.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 3.150 0.612 11.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.300 -1.079 11.700 1.00 0.00 H new ATOM 383 N CYS A 58 -0.047 -0.949 4.721 1.00 0.00 N ATOM 384 CA CYS A 58 -1.355 -1.511 4.391 1.00 0.00 C ATOM 385 C CYS A 58 -2.100 -1.932 5.654 1.00 0.00 C ATOM 386 O CYS A 58 -1.566 -2.673 6.454 1.00 0.00 O ATOM 387 CB CYS A 58 -1.109 -2.698 3.456 1.00 0.00 C ATOM 388 SG CYS A 58 -2.377 -4.005 3.368 1.00 0.00 S ATOM 0 H CYS A 58 0.731 -1.488 4.341 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.985 -0.770 3.899 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.966 -2.305 2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.170 -3.165 3.752 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.880 -5.122 3.808 1.00 0.00 H new ATOM 393 N LYS A 59 -3.342 -1.463 5.814 1.00 0.00 N ATOM 394 CA LYS A 59 -4.115 -1.689 7.043 1.00 0.00 C ATOM 395 C LYS A 59 -4.826 -3.052 7.031 1.00 0.00 C ATOM 396 O LYS A 59 -5.477 -3.431 8.005 1.00 0.00 O ATOM 397 CB LYS A 59 -5.138 -0.564 7.244 1.00 0.00 C ATOM 398 CG LYS A 59 -4.542 0.847 7.237 1.00 0.00 C ATOM 399 CD LYS A 59 -4.166 1.405 8.617 1.00 0.00 C ATOM 400 CE LYS A 59 -2.998 0.687 9.278 1.00 0.00 C ATOM 401 NZ LYS A 59 -3.469 -0.323 10.257 1.00 0.00 N ATOM 0 H LYS A 59 -3.837 -0.922 5.105 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.411 -1.690 7.875 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.891 -0.630 6.458 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -5.652 -0.723 8.192 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.651 0.845 6.609 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -5.258 1.524 6.772 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -3.919 2.462 8.515 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -5.035 1.343 9.272 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -2.389 0.201 8.516 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -2.360 1.413 9.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -3.033 -0.139 11.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -4.504 -0.266 10.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -3.201 -1.274 9.931 1.00 0.00 H new ATOM 415 N ILE A 60 -4.691 -3.780 5.919 1.00 0.00 N ATOM 416 CA ILE A 60 -5.278 -5.112 5.771 1.00 0.00 C ATOM 417 C ILE A 60 -4.418 -6.164 6.491 1.00 0.00 C ATOM 418 O ILE A 60 -4.945 -7.077 7.123 1.00 0.00 O ATOM 419 CB ILE A 60 -5.423 -5.492 4.259 1.00 0.00 C ATOM 420 CG1 ILE A 60 -6.106 -4.357 3.475 1.00 0.00 C ATOM 421 CG2 ILE A 60 -6.217 -6.785 4.090 1.00 0.00 C ATOM 422 CD1 ILE A 60 -6.051 -4.520 1.967 1.00 0.00 C ATOM 0 H ILE A 60 -4.173 -3.463 5.099 1.00 0.00 H new ATOM 0 HA ILE A 60 -6.269 -5.093 6.224 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.420 -5.645 3.861 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.149 -4.294 3.784 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.636 -3.411 3.744 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -6.302 -7.024 3.030 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -5.704 -7.597 4.605 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.213 -6.658 4.514 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.555 -3.678 1.491 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.011 -4.551 1.642 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -6.548 -5.448 1.683 1.00 0.00 H new ATOM 434 N CYS A 61 -3.094 -6.002 6.434 1.00 0.00 N ATOM 435 CA CYS A 61 -2.192 -7.043 6.933 1.00 0.00 C ATOM 436 C CYS A 61 -0.968 -6.481 7.670 1.00 0.00 C ATOM 437 O CYS A 61 -0.160 -7.255 8.172 1.00 0.00 O ATOM 438 CB CYS A 61 -1.727 -7.916 5.768 1.00 0.00 C ATOM 439 SG CYS A 61 -0.542 -7.078 4.667 1.00 0.00 S ATOM 0 H CYS A 61 -2.629 -5.177 6.055 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.757 -7.630 7.657 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -1.267 -8.822 6.163 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.595 -8.227 5.187 1.00 0.00 H new ATOM 0 HG CYS A 61 -0.011 -7.947 3.859 1.00 0.00 H new ATOM 444 N GLU A 62 -0.830 -5.138 7.681 1.00 0.00 N ATOM 445 CA GLU A 62 0.240 -4.390 8.406 1.00 0.00 C ATOM 446 C GLU A 62 1.626 -4.574 7.775 1.00 0.00 C ATOM 447 O GLU A 62 2.653 -4.291 8.395 1.00 0.00 O ATOM 448 CB GLU A 62 0.277 -4.720 9.919 1.00 0.00 C ATOM 449 CG GLU A 62 -1.034 -4.455 10.651 1.00 0.00 C ATOM 450 CD GLU A 62 -1.583 -3.067 10.395 1.00 0.00 C ATOM 451 OE1 GLU A 62 -1.135 -2.115 11.061 1.00 0.00 O ATOM 452 OE2 GLU A 62 -2.452 -2.930 9.515 1.00 0.00 O ATOM 0 H GLU A 62 -1.469 -4.523 7.178 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.026 -3.338 8.305 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.543 -5.770 10.044 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.067 -4.133 10.388 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -1.772 -5.195 10.342 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.879 -4.587 11.722 1.00 0.00 H new ATOM 459 N SER A 63 1.636 -4.977 6.522 1.00 0.00 N ATOM 460 CA SER A 63 2.860 -5.130 5.766 1.00 0.00 C ATOM 461 C SER A 63 3.032 -3.942 4.835 1.00 0.00 C ATOM 462 O SER A 63 2.073 -3.501 4.181 1.00 0.00 O ATOM 463 CB SER A 63 2.832 -6.450 4.981 1.00 0.00 C ATOM 464 OG SER A 63 3.968 -6.604 4.152 1.00 0.00 O ATOM 0 H SER A 63 0.792 -5.208 5.998 1.00 0.00 H new ATOM 0 HA SER A 63 3.710 -5.162 6.447 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.779 -7.285 5.680 1.00 0.00 H new ATOM 0 HB3 SER A 63 1.930 -6.488 4.369 1.00 0.00 H new ATOM 0 HG SER A 63 3.706 -7.046 3.317 1.00 0.00 H new ATOM 470 N TYR A 64 4.251 -3.421 4.791 1.00 0.00 N ATOM 471 CA TYR A 64 4.577 -2.302 3.921 1.00 0.00 C ATOM 472 C TYR A 64 5.224 -2.778 2.614 1.00 0.00 C ATOM 473 O TYR A 64 5.691 -1.953 1.818 1.00 0.00 O ATOM 474 CB TYR A 64 5.455 -1.257 4.646 1.00 0.00 C ATOM 475 CG TYR A 64 6.839 -1.715 5.073 1.00 0.00 C ATOM 476 CD1 TYR A 64 7.934 -1.568 4.227 1.00 0.00 C ATOM 477 CD2 TYR A 64 7.050 -2.254 6.330 1.00 0.00 C ATOM 478 CE1 TYR A 64 9.194 -1.954 4.619 1.00 0.00 C ATOM 479 CE2 TYR A 64 8.309 -2.649 6.732 1.00 0.00 C ATOM 480 CZ TYR A 64 9.383 -2.491 5.871 1.00 0.00 C ATOM 481 OH TYR A 64 10.653 -2.864 6.263 1.00 0.00 O ATOM 0 H TYR A 64 5.033 -3.759 5.352 1.00 0.00 H new ATOM 0 HA TYR A 64 3.641 -1.809 3.658 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.568 -0.393 3.991 1.00 0.00 H new ATOM 0 HB3 TYR A 64 4.919 -0.917 5.532 1.00 0.00 H new ATOM 0 HD1 TYR A 64 7.791 -1.143 3.244 1.00 0.00 H new ATOM 0 HD2 TYR A 64 6.216 -2.367 7.007 1.00 0.00 H new ATOM 0 HE1 TYR A 64 10.031 -1.836 3.947 1.00 0.00 H new ATOM 0 HE2 TYR A 64 8.457 -3.079 7.712 1.00 0.00 H new ATOM 0 HH TYR A 64 10.622 -3.225 7.174 1.00 0.00 H new ATOM 491 N ASN A 65 5.250 -4.108 2.410 1.00 0.00 N ATOM 492 CA ASN A 65 5.677 -4.713 1.142 1.00 0.00 C ATOM 493 C ASN A 65 4.599 -4.469 0.089 1.00 0.00 C ATOM 494 O ASN A 65 3.664 -5.259 -0.087 1.00 0.00 O ATOM 495 CB ASN A 65 5.937 -6.221 1.318 1.00 0.00 C ATOM 496 CG ASN A 65 6.387 -6.922 0.040 1.00 0.00 C ATOM 497 OD1 ASN A 65 7.086 -6.351 -0.800 1.00 0.00 O ATOM 498 ND2 ASN A 65 5.956 -8.163 -0.122 1.00 0.00 N ATOM 0 H ASN A 65 4.976 -4.788 3.119 1.00 0.00 H new ATOM 0 HA ASN A 65 6.611 -4.254 0.817 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.698 -6.362 2.086 1.00 0.00 H new ATOM 0 HB3 ASN A 65 5.026 -6.697 1.681 1.00 0.00 H new ATOM 0 HD21 ASN A 65 6.201 -8.682 -0.965 1.00 0.00 H new ATOM 0 HD22 ASN A 65 5.379 -8.601 0.597 1.00 0.00 H new ATOM 505 N THR A 66 4.713 -3.329 -0.559 1.00 0.00 N ATOM 506 CA THR A 66 3.678 -2.819 -1.428 1.00 0.00 C ATOM 507 C THR A 66 4.301 -2.142 -2.627 1.00 0.00 C ATOM 508 O THR A 66 5.503 -1.864 -2.658 1.00 0.00 O ATOM 509 CB THR A 66 2.766 -1.787 -0.701 1.00 0.00 C ATOM 510 OG1 THR A 66 3.558 -0.812 -0.012 1.00 0.00 O ATOM 511 CG2 THR A 66 1.820 -2.440 0.289 1.00 0.00 C ATOM 0 H THR A 66 5.534 -2.727 -0.496 1.00 0.00 H new ATOM 0 HA THR A 66 3.069 -3.669 -1.737 1.00 0.00 H new ATOM 0 HB THR A 66 2.168 -1.308 -1.476 1.00 0.00 H new ATOM 0 HG1 THR A 66 4.116 -1.258 0.659 1.00 0.00 H new ATOM 0 HG21 THR A 66 1.208 -1.675 0.767 1.00 0.00 H new ATOM 0 HG22 THR A 66 1.175 -3.145 -0.235 1.00 0.00 H new ATOM 0 HG23 THR A 66 2.396 -2.970 1.048 1.00 0.00 H new ATOM 519 N ALA A 67 3.467 -1.900 -3.598 1.00 0.00 N ATOM 520 CA ALA A 67 3.794 -1.087 -4.742 1.00 0.00 C ATOM 521 C ALA A 67 2.706 -0.040 -4.865 1.00 0.00 C ATOM 522 O ALA A 67 1.559 -0.322 -4.538 1.00 0.00 O ATOM 523 CB ALA A 67 3.877 -1.949 -5.989 1.00 0.00 C ATOM 0 H ALA A 67 2.517 -2.270 -3.620 1.00 0.00 H new ATOM 0 HA ALA A 67 4.765 -0.606 -4.623 1.00 0.00 H new ATOM 0 HB1 ALA A 67 4.125 -1.324 -6.847 1.00 0.00 H new ATOM 0 HB2 ALA A 67 4.649 -2.707 -5.857 1.00 0.00 H new ATOM 0 HB3 ALA A 67 2.917 -2.436 -6.159 1.00 0.00 H new ATOM 529 N GLN A 68 3.054 1.161 -5.296 1.00 0.00 N ATOM 530 CA GLN A 68 2.071 2.230 -5.387 1.00 0.00 C ATOM 531 C GLN A 68 1.082 1.948 -6.514 1.00 0.00 C ATOM 532 O GLN A 68 1.460 1.854 -7.683 1.00 0.00 O ATOM 533 CB GLN A 68 2.749 3.588 -5.578 1.00 0.00 C ATOM 534 CG GLN A 68 1.764 4.748 -5.634 1.00 0.00 C ATOM 535 CD GLN A 68 2.430 6.090 -5.795 1.00 0.00 C ATOM 536 OE1 GLN A 68 3.506 6.207 -6.378 1.00 0.00 O ATOM 537 NE2 GLN A 68 1.782 7.118 -5.289 1.00 0.00 N ATOM 0 H GLN A 68 3.997 1.420 -5.585 1.00 0.00 H new ATOM 0 HA GLN A 68 1.519 2.267 -4.448 1.00 0.00 H new ATOM 0 HB2 GLN A 68 3.451 3.755 -4.761 1.00 0.00 H new ATOM 0 HB3 GLN A 68 3.331 3.570 -6.499 1.00 0.00 H new ATOM 0 HG2 GLN A 68 1.075 4.590 -6.464 1.00 0.00 H new ATOM 0 HG3 GLN A 68 1.168 4.753 -4.721 1.00 0.00 H new ATOM 0 HE21 GLN A 68 0.891 6.975 -4.813 1.00 0.00 H new ATOM 0 HE22 GLN A 68 2.171 8.057 -5.373 1.00 0.00 H new ATOM 546 N ALA A 69 -0.182 1.777 -6.138 1.00 0.00 N ATOM 547 CA ALA A 69 -1.223 1.436 -7.085 1.00 0.00 C ATOM 548 C ALA A 69 -1.725 2.672 -7.809 1.00 0.00 C ATOM 549 O ALA A 69 -1.848 3.754 -7.224 1.00 0.00 O ATOM 550 CB ALA A 69 -2.363 0.726 -6.383 1.00 0.00 C ATOM 0 H ALA A 69 -0.505 1.871 -5.175 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.800 0.761 -7.829 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -3.138 0.476 -7.108 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -1.992 -0.188 -5.919 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.781 1.378 -5.616 1.00 0.00 H new