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 57 LYS NZ :NH3+ -154:sc= 0.686 (180deg=0.423) USER MOD Set 1.2: A 64 TYR OH : rot 180:sc= 0.235 USER MOD Set 2.1: A 40 CYS SG : rot 104:sc= 0.745 USER MOD Set 2.2: A 43 CYS SG : rot -78:sc= 0.691 USER MOD Set 2.3: A 47 SER OG : rot 120:sc= 0.441 USER MOD Set 2.4: A 58 CYS SG : rot -121:sc= 0.799 USER MOD Set 2.5: A 61 CYS SG : rot -119:sc= 0.122 USER MOD Single : A 34 MET CE :methyl 161:sc= -0.0788 (180deg=-0.533) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.052 K(o=-0.052,f=-1.8!) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot -26:sc= 0.81 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HE2:sc= -0.889 K(o=-0.89,f=-2.4!) USER MOD Single : A 56 MET CE :methyl -167:sc=-0.000177 (180deg=-0.174) USER MOD Single : A 59 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.109) USER MOD Single : A 63 SER OG : rot -150:sc= 0.726 USER MOD Single : A 65 ASN : amide:sc= -0.566 X(o=-0.57,f=-0.45) USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 15 N MET A 34 0.295 13.761 3.398 1.00 0.00 N ATOM 16 CA MET A 34 -0.109 13.261 2.088 1.00 0.00 C ATOM 17 C MET A 34 -0.541 11.804 2.201 1.00 0.00 C ATOM 18 O MET A 34 0.213 10.963 2.686 1.00 0.00 O ATOM 19 CB MET A 34 1.034 13.397 1.073 1.00 0.00 C ATOM 20 CG MET A 34 0.630 13.085 -0.365 1.00 0.00 C ATOM 21 SD MET A 34 1.995 13.274 -1.530 1.00 0.00 S ATOM 22 CE MET A 34 3.110 11.993 -0.965 1.00 0.00 C ATOM 0 HA MET A 34 -0.949 13.858 1.735 1.00 0.00 H new ATOM 0 HB2 MET A 34 1.426 14.413 1.117 1.00 0.00 H new ATOM 0 HB3 MET A 34 1.845 12.730 1.364 1.00 0.00 H new ATOM 0 HG2 MET A 34 0.251 12.064 -0.418 1.00 0.00 H new ATOM 0 HG3 MET A 34 -0.187 13.744 -0.659 1.00 0.00 H new ATOM 0 HE1 MET A 34 3.821 11.754 -1.756 1.00 0.00 H new ATOM 0 HE2 MET A 34 3.650 12.343 -0.085 1.00 0.00 H new ATOM 0 HE3 MET A 34 2.539 11.101 -0.709 1.00 0.00 H new ATOM 32 N THR A 35 -1.762 11.517 1.769 1.00 0.00 N ATOM 33 CA THR A 35 -2.274 10.155 1.776 1.00 0.00 C ATOM 34 C THR A 35 -2.252 9.556 0.374 1.00 0.00 C ATOM 35 O THR A 35 -2.750 10.155 -0.580 1.00 0.00 O ATOM 36 CB THR A 35 -3.710 10.064 2.345 1.00 0.00 C ATOM 37 OG1 THR A 35 -4.591 10.930 1.617 1.00 0.00 O ATOM 38 CG2 THR A 35 -3.742 10.428 3.823 1.00 0.00 C ATOM 0 H THR A 35 -2.417 12.211 1.409 1.00 0.00 H new ATOM 0 HA THR A 35 -1.614 9.586 2.430 1.00 0.00 H new ATOM 0 HB THR A 35 -4.045 9.032 2.236 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.496 10.861 1.986 1.00 0.00 H new ATOM 0 HG21 THR A 35 -4.764 10.355 4.194 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.104 9.742 4.380 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.381 11.448 3.954 1.00 0.00 H new ATOM 46 N VAL A 36 -1.650 8.386 0.262 1.00 0.00 N ATOM 47 CA VAL A 36 -1.642 7.624 -0.974 1.00 0.00 C ATOM 48 C VAL A 36 -2.239 6.237 -0.727 1.00 0.00 C ATOM 49 O VAL A 36 -2.031 5.635 0.331 1.00 0.00 O ATOM 50 CB VAL A 36 -0.216 7.498 -1.599 1.00 0.00 C ATOM 51 CG1 VAL A 36 0.262 8.839 -2.138 1.00 0.00 C ATOM 52 CG2 VAL A 36 0.797 6.963 -0.595 1.00 0.00 C ATOM 0 H VAL A 36 -1.151 7.935 1.029 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.251 8.169 -1.695 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.293 6.786 -2.421 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.257 8.725 -2.568 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -0.427 9.189 -2.907 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.299 9.565 -1.326 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.776 6.890 -1.069 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.856 7.639 0.258 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.485 5.976 -0.254 1.00 0.00 H new ATOM 62 N ASP A 37 -3.016 5.755 -1.684 1.00 0.00 N ATOM 63 CA ASP A 37 -3.590 4.420 -1.597 1.00 0.00 C ATOM 64 C ASP A 37 -2.598 3.421 -2.171 1.00 0.00 C ATOM 65 O ASP A 37 -2.130 3.577 -3.300 1.00 0.00 O ATOM 66 CB ASP A 37 -4.935 4.354 -2.335 1.00 0.00 C ATOM 67 CG ASP A 37 -5.700 3.059 -2.090 1.00 0.00 C ATOM 68 OD1 ASP A 37 -6.378 2.954 -1.054 1.00 0.00 O ATOM 69 OD2 ASP A 37 -5.658 2.164 -2.945 1.00 0.00 O ATOM 0 H ASP A 37 -3.264 6.268 -2.530 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.784 4.173 -0.553 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.553 5.196 -2.024 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.759 4.466 -3.405 1.00 0.00 H new ATOM 74 N ILE A 38 -2.238 2.434 -1.368 1.00 0.00 N ATOM 75 CA ILE A 38 -1.260 1.435 -1.767 1.00 0.00 C ATOM 76 C ILE A 38 -1.880 0.045 -1.843 1.00 0.00 C ATOM 77 O ILE A 38 -2.517 -0.425 -0.903 1.00 0.00 O ATOM 78 CB ILE A 38 -0.027 1.401 -0.827 1.00 0.00 C ATOM 79 CG1 ILE A 38 -0.460 1.355 0.648 1.00 0.00 C ATOM 80 CG2 ILE A 38 0.870 2.601 -1.094 1.00 0.00 C ATOM 81 CD1 ILE A 38 0.598 0.830 1.579 1.00 0.00 C ATOM 0 H ILE A 38 -2.612 2.302 -0.428 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.920 1.730 -2.760 1.00 0.00 H new ATOM 0 HB ILE A 38 0.540 0.493 -1.033 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.743 2.359 0.965 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.349 0.731 0.736 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.732 2.566 -0.428 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.210 2.578 -2.129 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.311 3.520 -0.916 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.216 0.829 2.600 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.865 -0.187 1.290 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.481 1.467 1.523 1.00 0.00 H new ATOM 93 N LEU A 39 -1.659 -0.615 -2.964 1.00 0.00 N ATOM 94 CA LEU A 39 -2.192 -1.937 -3.198 1.00 0.00 C ATOM 95 C LEU A 39 -1.040 -2.940 -3.212 1.00 0.00 C ATOM 96 O LEU A 39 -0.087 -2.783 -3.968 1.00 0.00 O ATOM 97 CB LEU A 39 -2.970 -1.934 -4.527 1.00 0.00 C ATOM 98 CG LEU A 39 -4.140 -2.918 -4.656 1.00 0.00 C ATOM 99 CD1 LEU A 39 -5.097 -2.437 -5.731 1.00 0.00 C ATOM 100 CD2 LEU A 39 -3.663 -4.315 -5.004 1.00 0.00 C ATOM 0 H LEU A 39 -1.104 -0.247 -3.736 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.882 -2.228 -2.406 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -3.355 -0.928 -4.691 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.265 -2.140 -5.332 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.645 -2.960 -3.691 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.927 -3.138 -5.820 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.481 -1.453 -5.462 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.572 -2.374 -6.684 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.521 -4.982 -5.087 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.129 -4.291 -5.954 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.996 -4.677 -4.222 1.00 0.00 H new ATOM 112 N CYS A 40 -1.136 -3.955 -2.351 1.00 0.00 N ATOM 113 CA CYS A 40 -0.079 -4.962 -2.193 1.00 0.00 C ATOM 114 C CYS A 40 0.102 -5.850 -3.401 1.00 0.00 C ATOM 115 O CYS A 40 -0.855 -6.195 -4.094 1.00 0.00 O ATOM 116 CB CYS A 40 -0.371 -5.897 -1.037 1.00 0.00 C ATOM 117 SG CYS A 40 0.133 -5.326 0.597 1.00 0.00 S ATOM 0 H CYS A 40 -1.943 -4.104 -1.745 1.00 0.00 H new ATOM 0 HA CYS A 40 0.822 -4.371 -2.029 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.443 -6.091 -1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.122 -6.849 -1.234 1.00 0.00 H new ATOM 0 HG CYS A 40 -0.912 -4.924 1.258 1.00 0.00 H new ATOM 122 N ASN A 41 1.344 -6.265 -3.585 1.00 0.00 N ATOM 123 CA ASN A 41 1.687 -7.303 -4.546 1.00 0.00 C ATOM 124 C ASN A 41 1.361 -8.685 -3.947 1.00 0.00 C ATOM 125 O ASN A 41 1.090 -9.645 -4.674 1.00 0.00 O ATOM 126 CB ASN A 41 3.186 -7.255 -4.910 1.00 0.00 C ATOM 127 CG ASN A 41 3.659 -5.961 -5.572 1.00 0.00 C ATOM 128 OD1 ASN A 41 3.192 -4.862 -5.271 1.00 0.00 O ATOM 129 ND2 ASN A 41 4.599 -6.086 -6.495 1.00 0.00 N ATOM 0 H ASN A 41 2.144 -5.893 -3.073 1.00 0.00 H new ATOM 0 HA ASN A 41 1.104 -7.133 -5.451 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.768 -7.412 -4.002 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.407 -8.087 -5.579 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.954 -5.260 -6.976 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.968 -7.009 -6.725 1.00 0.00 H new ATOM 136 N ASP A 42 1.365 -8.756 -2.605 1.00 0.00 N ATOM 137 CA ASP A 42 1.204 -10.016 -1.879 1.00 0.00 C ATOM 138 C ASP A 42 -0.255 -10.334 -1.526 1.00 0.00 C ATOM 139 O ASP A 42 -0.768 -11.372 -1.940 1.00 0.00 O ATOM 140 CB ASP A 42 2.067 -10.008 -0.601 1.00 0.00 C ATOM 141 CG ASP A 42 2.055 -8.678 0.144 1.00 0.00 C ATOM 142 OD1 ASP A 42 1.111 -8.407 0.911 1.00 0.00 O ATOM 143 OD2 ASP A 42 2.982 -7.885 -0.063 1.00 0.00 O ATOM 0 H ASP A 42 1.480 -7.943 -2.000 1.00 0.00 H new ATOM 0 HA ASP A 42 1.540 -10.805 -2.552 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.714 -10.792 0.069 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.095 -10.255 -0.867 1.00 0.00 H new ATOM 148 N CYS A 43 -0.937 -9.434 -0.803 1.00 0.00 N ATOM 149 CA CYS A 43 -2.301 -9.709 -0.330 1.00 0.00 C ATOM 150 C CYS A 43 -3.349 -9.219 -1.323 1.00 0.00 C ATOM 151 O CYS A 43 -4.525 -9.570 -1.198 1.00 0.00 O ATOM 152 CB CYS A 43 -2.550 -9.115 1.082 1.00 0.00 C ATOM 153 SG CYS A 43 -2.966 -7.324 1.179 1.00 0.00 S ATOM 0 H CYS A 43 -0.572 -8.520 -0.536 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.399 -10.792 -0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.361 -9.676 1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.658 -9.288 1.684 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.882 -6.619 1.043 1.00 0.00 H new ATOM 158 N ASN A 44 -2.892 -8.437 -2.329 1.00 0.00 N ATOM 159 CA ASN A 44 -3.759 -7.812 -3.351 1.00 0.00 C ATOM 160 C ASN A 44 -4.848 -6.951 -2.706 1.00 0.00 C ATOM 161 O ASN A 44 -6.004 -6.939 -3.138 1.00 0.00 O ATOM 162 CB ASN A 44 -4.361 -8.868 -4.297 1.00 0.00 C ATOM 163 CG ASN A 44 -3.322 -9.477 -5.218 1.00 0.00 C ATOM 164 OD1 ASN A 44 -3.092 -8.981 -6.315 1.00 0.00 O ATOM 165 ND2 ASN A 44 -2.686 -10.556 -4.780 1.00 0.00 N ATOM 0 H ASN A 44 -1.903 -8.221 -2.454 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.135 -7.152 -3.954 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.827 -9.657 -3.707 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -5.149 -8.410 -4.895 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -1.978 -11.002 -5.363 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.905 -10.939 -3.861 1.00 0.00 H new ATOM 172 N GLY A 45 -4.443 -6.215 -1.678 1.00 0.00 N ATOM 173 CA GLY A 45 -5.356 -5.392 -0.928 1.00 0.00 C ATOM 174 C GLY A 45 -4.845 -3.982 -0.801 1.00 0.00 C ATOM 175 O GLY A 45 -3.651 -3.769 -0.557 1.00 0.00 O ATOM 0 H GLY A 45 -3.478 -6.178 -1.350 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.329 -5.385 -1.418 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.502 -5.819 0.064 1.00 0.00 H new ATOM 179 N ARG A 46 -5.752 -3.038 -0.963 1.00 0.00 N ATOM 180 CA ARG A 46 -5.418 -1.625 -0.984 1.00 0.00 C ATOM 181 C ARG A 46 -5.723 -0.956 0.362 1.00 0.00 C ATOM 182 O ARG A 46 -6.633 -1.369 1.092 1.00 0.00 O ATOM 183 CB ARG A 46 -6.178 -0.936 -2.123 1.00 0.00 C ATOM 184 CG ARG A 46 -7.681 -0.966 -1.951 1.00 0.00 C ATOM 185 CD ARG A 46 -8.396 -0.174 -3.020 1.00 0.00 C ATOM 186 NE ARG A 46 -9.809 -0.007 -2.687 1.00 0.00 N ATOM 187 CZ ARG A 46 -10.491 1.129 -2.832 1.00 0.00 C ATOM 188 NH1 ARG A 46 -9.930 2.192 -3.405 1.00 0.00 N ATOM 189 NH2 ARG A 46 -11.752 1.191 -2.422 1.00 0.00 N ATOM 0 H ARG A 46 -6.746 -3.230 -1.084 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.347 -1.524 -1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.849 0.101 -2.194 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.919 -1.418 -3.066 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -8.027 -1.999 -1.975 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.940 -0.566 -0.971 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.926 0.803 -3.130 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.302 -0.683 -3.979 1.00 0.00 H new ATOM 0 HE ARG A 46 -10.308 -0.816 -2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.967 2.143 -3.739 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -10.463 3.055 -3.510 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -12.192 0.373 -2.000 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -12.281 2.056 -2.529 1.00 0.00 H new ATOM 203 N SER A 47 -4.944 0.064 0.693 1.00 0.00 N ATOM 204 CA SER A 47 -5.115 0.811 1.935 1.00 0.00 C ATOM 205 C SER A 47 -4.716 2.267 1.725 1.00 0.00 C ATOM 206 O SER A 47 -3.595 2.542 1.295 1.00 0.00 O ATOM 207 CB SER A 47 -4.253 0.206 3.053 1.00 0.00 C ATOM 208 OG SER A 47 -4.565 -1.163 3.280 1.00 0.00 O ATOM 0 H SER A 47 -4.176 0.398 0.110 1.00 0.00 H new ATOM 0 HA SER A 47 -6.164 0.756 2.226 1.00 0.00 H new ATOM 0 HB2 SER A 47 -3.199 0.300 2.790 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.403 0.770 3.973 1.00 0.00 H new ATOM 0 HG SER A 47 -3.768 -1.711 3.123 1.00 0.00 H new ATOM 214 N THR A 48 -5.629 3.198 2.013 1.00 0.00 N ATOM 215 CA THR A 48 -5.307 4.617 1.919 1.00 0.00 C ATOM 216 C THR A 48 -4.583 5.043 3.191 1.00 0.00 C ATOM 217 O THR A 48 -5.187 5.155 4.258 1.00 0.00 O ATOM 218 CB THR A 48 -6.578 5.477 1.730 1.00 0.00 C ATOM 219 OG1 THR A 48 -7.462 4.843 0.792 1.00 0.00 O ATOM 220 CG2 THR A 48 -6.224 6.875 1.222 1.00 0.00 C ATOM 0 H THR A 48 -6.584 2.995 2.309 1.00 0.00 H new ATOM 0 HA THR A 48 -4.670 4.771 1.048 1.00 0.00 H new ATOM 0 HB THR A 48 -7.070 5.570 2.698 1.00 0.00 H new ATOM 0 HG1 THR A 48 -6.943 4.275 0.186 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.136 7.459 1.098 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.572 7.369 1.942 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.711 6.795 0.263 1.00 0.00 H new ATOM 228 N VAL A 49 -3.288 5.273 3.062 1.00 0.00 N ATOM 229 CA VAL A 49 -2.425 5.521 4.209 1.00 0.00 C ATOM 230 C VAL A 49 -1.583 6.756 3.970 1.00 0.00 C ATOM 231 O VAL A 49 -1.565 7.288 2.874 1.00 0.00 O ATOM 232 CB VAL A 49 -1.493 4.311 4.514 1.00 0.00 C ATOM 233 CG1 VAL A 49 -2.309 3.078 4.842 1.00 0.00 C ATOM 234 CG2 VAL A 49 -0.537 4.015 3.358 1.00 0.00 C ATOM 0 H VAL A 49 -2.804 5.294 2.164 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.073 5.672 5.073 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.890 4.583 5.380 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.639 2.244 5.052 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.929 3.274 5.716 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.946 2.827 3.994 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.093 3.164 3.616 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.111 3.783 2.461 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.090 4.887 3.172 1.00 0.00 H new ATOM 244 N GLN A 50 -0.888 7.203 4.994 1.00 0.00 N ATOM 245 CA GLN A 50 0.016 8.329 4.851 1.00 0.00 C ATOM 246 C GLN A 50 1.365 7.854 4.313 1.00 0.00 C ATOM 247 O GLN A 50 1.790 6.728 4.596 1.00 0.00 O ATOM 248 CB GLN A 50 0.196 9.035 6.187 1.00 0.00 C ATOM 249 CG GLN A 50 -1.092 9.595 6.750 1.00 0.00 C ATOM 250 CD GLN A 50 -0.917 10.152 8.140 1.00 0.00 C ATOM 251 OE1 GLN A 50 -1.098 9.450 9.132 1.00 0.00 O ATOM 252 NE2 GLN A 50 -0.558 11.413 8.219 1.00 0.00 N ATOM 0 H GLN A 50 -0.930 6.807 5.933 1.00 0.00 H new ATOM 0 HA GLN A 50 -0.413 9.037 4.142 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.623 8.335 6.905 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.914 9.846 6.067 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.462 10.380 6.091 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.849 8.811 6.768 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.419 11.958 7.368 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.418 11.847 9.131 1.00 0.00 H new ATOM 261 N PHE A 51 2.008 8.712 3.520 1.00 0.00 N ATOM 262 CA PHE A 51 3.322 8.426 2.956 1.00 0.00 C ATOM 263 C PHE A 51 4.372 8.423 4.063 1.00 0.00 C ATOM 264 O PHE A 51 4.722 9.467 4.623 1.00 0.00 O ATOM 265 CB PHE A 51 3.660 9.447 1.861 1.00 0.00 C ATOM 266 CG PHE A 51 4.971 9.205 1.154 1.00 0.00 C ATOM 267 CD1 PHE A 51 5.130 8.116 0.316 1.00 0.00 C ATOM 268 CD2 PHE A 51 6.041 10.068 1.327 1.00 0.00 C ATOM 269 CE1 PHE A 51 6.323 7.891 -0.338 1.00 0.00 C ATOM 270 CE2 PHE A 51 7.237 9.850 0.674 1.00 0.00 C ATOM 271 CZ PHE A 51 7.377 8.759 -0.159 1.00 0.00 C ATOM 0 H PHE A 51 1.631 9.622 3.253 1.00 0.00 H new ATOM 0 HA PHE A 51 3.314 7.437 2.497 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.859 9.445 1.122 1.00 0.00 H new ATOM 0 HB3 PHE A 51 3.681 10.442 2.305 1.00 0.00 H new ATOM 0 HD1 PHE A 51 4.307 7.431 0.172 1.00 0.00 H new ATOM 0 HD2 PHE A 51 5.938 10.921 1.981 1.00 0.00 H new ATOM 0 HE1 PHE A 51 6.430 7.036 -0.989 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.062 10.532 0.815 1.00 0.00 H new ATOM 0 HZ PHE A 51 8.312 8.586 -0.670 1.00 0.00 H new ATOM 281 N HIS A 52 4.822 7.224 4.391 1.00 0.00 N ATOM 282 CA HIS A 52 5.758 7.012 5.471 1.00 0.00 C ATOM 283 C HIS A 52 7.121 6.641 4.888 1.00 0.00 C ATOM 284 O HIS A 52 7.225 5.736 4.056 1.00 0.00 O ATOM 285 CB HIS A 52 5.202 5.920 6.411 1.00 0.00 C ATOM 286 CG HIS A 52 5.931 5.763 7.717 1.00 0.00 C ATOM 287 ND1 HIS A 52 6.483 4.572 8.126 1.00 0.00 N ATOM 288 CD2 HIS A 52 6.172 6.647 8.717 1.00 0.00 C ATOM 289 CE1 HIS A 52 7.036 4.725 9.311 1.00 0.00 C ATOM 290 NE2 HIS A 52 6.861 5.972 9.694 1.00 0.00 N ATOM 0 H HIS A 52 4.544 6.368 3.910 1.00 0.00 H new ATOM 0 HA HIS A 52 5.889 7.920 6.059 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.156 6.144 6.622 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.224 4.966 5.885 1.00 0.00 H new ATOM 0 HD1 HIS A 52 6.467 3.703 7.593 1.00 0.00 H new ATOM 0 HD2 HIS A 52 5.877 7.686 8.740 1.00 0.00 H new ATOM 0 HE1 HIS A 52 7.547 3.957 9.873 1.00 0.00 H new ATOM 299 N ILE A 53 8.152 7.364 5.335 1.00 0.00 N ATOM 300 CA ILE A 53 9.524 7.209 4.831 1.00 0.00 C ATOM 301 C ILE A 53 10.088 5.826 5.179 1.00 0.00 C ATOM 302 O ILE A 53 10.793 5.212 4.378 1.00 0.00 O ATOM 303 CB ILE A 53 10.447 8.339 5.389 1.00 0.00 C ATOM 304 CG1 ILE A 53 9.898 9.732 5.015 1.00 0.00 C ATOM 305 CG2 ILE A 53 11.896 8.200 4.913 1.00 0.00 C ATOM 306 CD1 ILE A 53 9.744 9.976 3.524 1.00 0.00 C ATOM 0 H ILE A 53 8.060 8.076 6.059 1.00 0.00 H new ATOM 0 HA ILE A 53 9.494 7.295 3.745 1.00 0.00 H new ATOM 0 HB ILE A 53 10.448 8.234 6.474 1.00 0.00 H new ATOM 0 HG12 ILE A 53 8.927 9.865 5.493 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.563 10.492 5.427 1.00 0.00 H new ATOM 0 HG21 ILE A 53 12.495 9.010 5.329 1.00 0.00 H new ATOM 0 HG22 ILE A 53 12.298 7.243 5.246 1.00 0.00 H new ATOM 0 HG23 ILE A 53 11.928 8.248 3.825 1.00 0.00 H new ATOM 0 HD11 ILE A 53 9.353 10.980 3.358 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.715 9.880 3.037 1.00 0.00 H new ATOM 0 HD13 ILE A 53 9.054 9.244 3.105 1.00 0.00 H new ATOM 318 N LEU A 54 9.711 5.316 6.349 1.00 0.00 N ATOM 319 CA LEU A 54 10.183 4.017 6.821 1.00 0.00 C ATOM 320 C LEU A 54 9.204 2.894 6.420 1.00 0.00 C ATOM 321 O LEU A 54 9.036 1.916 7.148 1.00 0.00 O ATOM 322 CB LEU A 54 10.375 4.033 8.355 1.00 0.00 C ATOM 323 CG LEU A 54 11.348 5.079 8.935 1.00 0.00 C ATOM 324 CD1 LEU A 54 10.657 6.416 9.199 1.00 0.00 C ATOM 325 CD2 LEU A 54 11.986 4.558 10.213 1.00 0.00 C ATOM 0 H LEU A 54 9.075 5.787 6.992 1.00 0.00 H new ATOM 0 HA LEU A 54 11.145 3.819 6.349 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.399 4.188 8.815 1.00 0.00 H new ATOM 0 HB3 LEU A 54 10.719 3.045 8.662 1.00 0.00 H new ATOM 0 HG LEU A 54 12.125 5.250 8.189 1.00 0.00 H new ATOM 0 HD11 LEU A 54 11.378 7.124 9.607 1.00 0.00 H new ATOM 0 HD12 LEU A 54 10.253 6.807 8.265 1.00 0.00 H new ATOM 0 HD13 LEU A 54 9.846 6.272 9.913 1.00 0.00 H new ATOM 0 HD21 LEU A 54 12.670 5.308 10.610 1.00 0.00 H new ATOM 0 HD22 LEU A 54 11.209 4.350 10.949 1.00 0.00 H new ATOM 0 HD23 LEU A 54 12.537 3.642 9.998 1.00 0.00 H new ATOM 337 N GLY A 55 8.564 3.046 5.256 1.00 0.00 N ATOM 338 CA GLY A 55 7.669 2.025 4.741 1.00 0.00 C ATOM 339 C GLY A 55 6.206 2.363 4.928 1.00 0.00 C ATOM 340 O GLY A 55 5.782 2.695 6.026 1.00 0.00 O ATOM 0 H GLY A 55 8.654 3.868 4.659 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.868 1.879 3.679 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.883 1.079 5.239 1.00 0.00 H new ATOM 344 N MET A 56 5.436 2.278 3.849 1.00 0.00 N ATOM 345 CA MET A 56 3.998 2.537 3.903 1.00 0.00 C ATOM 346 C MET A 56 3.237 1.274 4.299 1.00 0.00 C ATOM 347 O MET A 56 3.325 0.237 3.633 1.00 0.00 O ATOM 348 CB MET A 56 3.500 3.076 2.565 1.00 0.00 C ATOM 349 CG MET A 56 3.981 4.486 2.275 1.00 0.00 C ATOM 350 SD MET A 56 3.484 5.077 0.654 1.00 0.00 S ATOM 351 CE MET A 56 4.540 4.112 -0.419 1.00 0.00 C ATOM 0 H MET A 56 5.783 2.031 2.922 1.00 0.00 H new ATOM 0 HA MET A 56 3.813 3.295 4.664 1.00 0.00 H new ATOM 0 HB2 MET A 56 3.833 2.413 1.766 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.410 3.061 2.557 1.00 0.00 H new ATOM 0 HG2 MET A 56 3.591 5.161 3.037 1.00 0.00 H new ATOM 0 HG3 MET A 56 5.068 4.516 2.349 1.00 0.00 H new ATOM 0 HE1 MET A 56 4.513 4.528 -1.426 1.00 0.00 H new ATOM 0 HE2 MET A 56 5.563 4.139 -0.043 1.00 0.00 H new ATOM 0 HE3 MET A 56 4.189 3.080 -0.443 1.00 0.00 H new ATOM 361 N LYS A 57 2.488 1.377 5.391 1.00 0.00 N ATOM 362 CA LYS A 57 1.862 0.221 6.022 1.00 0.00 C ATOM 363 C LYS A 57 0.447 -0.020 5.503 1.00 0.00 C ATOM 364 O LYS A 57 -0.467 0.741 5.800 1.00 0.00 O ATOM 365 CB LYS A 57 1.825 0.432 7.542 1.00 0.00 C ATOM 366 CG LYS A 57 1.345 -0.774 8.346 1.00 0.00 C ATOM 367 CD LYS A 57 1.096 -0.423 9.812 1.00 0.00 C ATOM 368 CE LYS A 57 2.381 -0.103 10.577 1.00 0.00 C ATOM 369 NZ LYS A 57 3.269 -1.290 10.717 1.00 0.00 N ATOM 0 H LYS A 57 2.298 2.261 5.863 1.00 0.00 H new ATOM 0 HA LYS A 57 2.456 -0.659 5.774 1.00 0.00 H new ATOM 0 HB2 LYS A 57 2.825 0.702 7.881 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.175 1.279 7.761 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.426 -1.161 7.905 1.00 0.00 H new ATOM 0 HG3 LYS A 57 2.088 -1.569 8.285 1.00 0.00 H new ATOM 0 HD2 LYS A 57 0.425 0.434 9.866 1.00 0.00 H new ATOM 0 HD3 LYS A 57 0.588 -1.256 10.298 1.00 0.00 H new ATOM 0 HE2 LYS A 57 2.920 0.691 10.061 1.00 0.00 H new ATOM 0 HE3 LYS A 57 2.127 0.276 11.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 3.866 -1.180 11.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.689 -2.148 10.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.873 -1.373 9.875 1.00 0.00 H new ATOM 383 N CYS A 58 0.285 -1.085 4.719 1.00 0.00 N ATOM 384 CA CYS A 58 -1.039 -1.594 4.348 1.00 0.00 C ATOM 385 C CYS A 58 -1.778 -2.071 5.604 1.00 0.00 C ATOM 386 O CYS A 58 -1.215 -2.764 6.424 1.00 0.00 O ATOM 387 CB CYS A 58 -0.860 -2.717 3.311 1.00 0.00 C ATOM 388 SG CYS A 58 -2.171 -3.999 3.194 1.00 0.00 S ATOM 0 H CYS A 58 1.060 -1.618 4.324 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.647 -0.809 3.897 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.758 -2.253 2.330 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.082 -3.221 3.524 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.653 -5.171 3.417 1.00 0.00 H new ATOM 393 N LYS A 59 -3.033 -1.681 5.750 1.00 0.00 N ATOM 394 CA LYS A 59 -3.777 -1.907 6.992 1.00 0.00 C ATOM 395 C LYS A 59 -4.379 -3.314 7.057 1.00 0.00 C ATOM 396 O LYS A 59 -4.889 -3.736 8.097 1.00 0.00 O ATOM 397 CB LYS A 59 -4.886 -0.857 7.130 1.00 0.00 C ATOM 398 CG LYS A 59 -4.386 0.579 7.129 1.00 0.00 C ATOM 399 CD LYS A 59 -3.482 0.869 8.319 1.00 0.00 C ATOM 400 CE LYS A 59 -3.007 2.318 8.338 1.00 0.00 C ATOM 401 NZ LYS A 59 -4.127 3.287 8.506 1.00 0.00 N ATOM 0 H LYS A 59 -3.566 -1.203 5.024 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.073 -1.815 7.819 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.595 -0.984 6.312 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -5.431 -1.040 8.056 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.842 0.773 6.205 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -5.237 1.259 7.146 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -4.018 0.651 9.243 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -2.618 0.205 8.288 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -2.292 2.451 9.150 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -2.480 2.536 7.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -3.741 4.237 8.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -4.705 3.303 7.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -4.718 2.999 9.312 1.00 0.00 H new ATOM 415 N ILE A 60 -4.313 -4.037 5.942 1.00 0.00 N ATOM 416 CA ILE A 60 -4.907 -5.368 5.849 1.00 0.00 C ATOM 417 C ILE A 60 -3.903 -6.463 6.262 1.00 0.00 C ATOM 418 O ILE A 60 -4.303 -7.489 6.815 1.00 0.00 O ATOM 419 CB ILE A 60 -5.447 -5.650 4.410 1.00 0.00 C ATOM 420 CG1 ILE A 60 -6.137 -4.399 3.835 1.00 0.00 C ATOM 421 CG2 ILE A 60 -6.435 -6.816 4.434 1.00 0.00 C ATOM 422 CD1 ILE A 60 -6.616 -4.541 2.406 1.00 0.00 C ATOM 0 H ILE A 60 -3.853 -3.722 5.088 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.747 -5.392 6.544 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.601 -5.910 3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -6.990 -4.149 4.466 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.443 -3.560 3.889 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -6.803 -7.002 3.425 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -5.935 -7.709 4.808 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.273 -6.570 5.086 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -7.088 -3.612 2.087 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.767 -4.758 1.758 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -7.338 -5.355 2.343 1.00 0.00 H new ATOM 434 N CYS A 61 -2.600 -6.237 6.027 1.00 0.00 N ATOM 435 CA CYS A 61 -1.588 -7.275 6.320 1.00 0.00 C ATOM 436 C CYS A 61 -0.255 -6.698 6.839 1.00 0.00 C ATOM 437 O CYS A 61 0.647 -7.461 7.181 1.00 0.00 O ATOM 438 CB CYS A 61 -1.314 -8.114 5.071 1.00 0.00 C ATOM 439 SG CYS A 61 -0.272 -7.271 3.841 1.00 0.00 S ATOM 0 H CYS A 61 -2.225 -5.369 5.645 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.008 -7.892 7.114 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.830 -9.045 5.368 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.264 -8.382 4.608 1.00 0.00 H new ATOM 0 HG CYS A 61 -0.932 -7.142 2.728 1.00 0.00 H new ATOM 444 N GLU A 62 -0.148 -5.357 6.870 1.00 0.00 N ATOM 445 CA GLU A 62 1.061 -4.603 7.302 1.00 0.00 C ATOM 446 C GLU A 62 2.303 -4.812 6.415 1.00 0.00 C ATOM 447 O GLU A 62 3.422 -4.515 6.836 1.00 0.00 O ATOM 448 CB GLU A 62 1.414 -4.881 8.768 1.00 0.00 C ATOM 449 CG GLU A 62 0.404 -4.331 9.760 1.00 0.00 C ATOM 450 CD GLU A 62 0.866 -4.497 11.186 1.00 0.00 C ATOM 451 OE1 GLU A 62 1.556 -3.592 11.692 1.00 0.00 O ATOM 452 OE2 GLU A 62 0.554 -5.535 11.805 1.00 0.00 O ATOM 0 H GLU A 62 -0.915 -4.745 6.590 1.00 0.00 H new ATOM 0 HA GLU A 62 0.776 -3.557 7.187 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.501 -5.958 8.912 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.392 -4.450 8.984 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.233 -3.274 9.555 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.550 -4.840 9.626 1.00 0.00 H new ATOM 459 N SER A 63 2.111 -5.246 5.170 1.00 0.00 N ATOM 460 CA SER A 63 3.234 -5.452 4.260 1.00 0.00 C ATOM 461 C SER A 63 3.559 -4.170 3.504 1.00 0.00 C ATOM 462 O SER A 63 2.664 -3.380 3.163 1.00 0.00 O ATOM 463 CB SER A 63 2.955 -6.596 3.283 1.00 0.00 C ATOM 464 OG SER A 63 4.060 -6.849 2.434 1.00 0.00 O ATOM 0 H SER A 63 1.196 -5.460 4.772 1.00 0.00 H new ATOM 0 HA SER A 63 4.101 -5.728 4.861 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.713 -7.500 3.842 1.00 0.00 H new ATOM 0 HB3 SER A 63 2.082 -6.352 2.678 1.00 0.00 H new ATOM 0 HG SER A 63 3.739 -7.187 1.572 1.00 0.00 H new ATOM 470 N TYR A 64 4.850 -3.987 3.261 1.00 0.00 N ATOM 471 CA TYR A 64 5.388 -2.803 2.602 1.00 0.00 C ATOM 472 C TYR A 64 5.711 -3.115 1.136 1.00 0.00 C ATOM 473 O TYR A 64 6.132 -2.236 0.381 1.00 0.00 O ATOM 474 CB TYR A 64 6.641 -2.323 3.357 1.00 0.00 C ATOM 475 CG TYR A 64 6.415 -2.214 4.854 1.00 0.00 C ATOM 476 CD1 TYR A 64 5.666 -1.179 5.386 1.00 0.00 C ATOM 477 CD2 TYR A 64 6.919 -3.169 5.728 1.00 0.00 C ATOM 478 CE1 TYR A 64 5.424 -1.092 6.741 1.00 0.00 C ATOM 479 CE2 TYR A 64 6.686 -3.088 7.086 1.00 0.00 C ATOM 480 CZ TYR A 64 5.937 -2.049 7.590 1.00 0.00 C ATOM 481 OH TYR A 64 5.688 -1.976 8.944 1.00 0.00 O ATOM 0 H TYR A 64 5.565 -4.667 3.520 1.00 0.00 H new ATOM 0 HA TYR A 64 4.645 -2.005 2.618 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.462 -3.014 3.167 1.00 0.00 H new ATOM 0 HB3 TYR A 64 6.945 -1.351 2.968 1.00 0.00 H new ATOM 0 HD1 TYR A 64 5.263 -0.424 4.727 1.00 0.00 H new ATOM 0 HD2 TYR A 64 7.503 -3.989 5.338 1.00 0.00 H new ATOM 0 HE1 TYR A 64 4.835 -0.277 7.135 1.00 0.00 H new ATOM 0 HE2 TYR A 64 7.090 -3.837 7.751 1.00 0.00 H new ATOM 0 HH TYR A 64 6.122 -2.729 9.397 1.00 0.00 H new ATOM 491 N ASN A 65 5.496 -4.383 0.746 1.00 0.00 N ATOM 492 CA ASN A 65 5.583 -4.812 -0.650 1.00 0.00 C ATOM 493 C ASN A 65 4.297 -4.404 -1.371 1.00 0.00 C ATOM 494 O ASN A 65 3.310 -5.149 -1.421 1.00 0.00 O ATOM 495 CB ASN A 65 5.811 -6.335 -0.727 1.00 0.00 C ATOM 496 CG ASN A 65 5.946 -6.871 -2.145 1.00 0.00 C ATOM 497 OD1 ASN A 65 6.451 -6.194 -3.040 1.00 0.00 O ATOM 498 ND2 ASN A 65 5.480 -8.094 -2.358 1.00 0.00 N ATOM 0 H ASN A 65 5.258 -5.135 1.393 1.00 0.00 H new ATOM 0 HA ASN A 65 6.430 -4.330 -1.138 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.712 -6.586 -0.168 1.00 0.00 H new ATOM 0 HB3 ASN A 65 4.980 -6.841 -0.236 1.00 0.00 H new ATOM 0 HD21 ASN A 65 5.533 -8.505 -3.290 1.00 0.00 H new ATOM 0 HD22 ASN A 65 5.068 -8.624 -1.590 1.00 0.00 H new ATOM 505 N THR A 66 4.302 -3.179 -1.869 1.00 0.00 N ATOM 506 CA THR A 66 3.113 -2.557 -2.417 1.00 0.00 C ATOM 507 C THR A 66 3.436 -1.796 -3.692 1.00 0.00 C ATOM 508 O THR A 66 4.594 -1.688 -4.100 1.00 0.00 O ATOM 509 CB THR A 66 2.475 -1.569 -1.406 1.00 0.00 C ATOM 510 OG1 THR A 66 3.486 -0.735 -0.821 1.00 0.00 O ATOM 511 CG2 THR A 66 1.713 -2.289 -0.308 1.00 0.00 C ATOM 0 H THR A 66 5.133 -2.589 -1.904 1.00 0.00 H new ATOM 0 HA THR A 66 2.409 -3.360 -2.633 1.00 0.00 H new ATOM 0 HB THR A 66 1.765 -0.955 -1.960 1.00 0.00 H new ATOM 0 HG1 THR A 66 3.071 -0.115 -0.186 1.00 0.00 H new ATOM 0 HG21 THR A 66 1.283 -1.558 0.377 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.915 -2.885 -0.750 1.00 0.00 H new ATOM 0 HG23 THR A 66 2.393 -2.942 0.239 1.00 0.00 H new ATOM 519 N ALA A 67 2.388 -1.290 -4.308 1.00 0.00 N ATOM 520 CA ALA A 67 2.478 -0.369 -5.422 1.00 0.00 C ATOM 521 C ALA A 67 1.445 0.725 -5.212 1.00 0.00 C ATOM 522 O ALA A 67 0.543 0.564 -4.395 1.00 0.00 O ATOM 523 CB ALA A 67 2.238 -1.098 -6.737 1.00 0.00 C ATOM 0 H ALA A 67 1.429 -1.512 -4.042 1.00 0.00 H new ATOM 0 HA ALA A 67 3.475 0.068 -5.471 1.00 0.00 H new ATOM 0 HB1 ALA A 67 2.309 -0.391 -7.563 1.00 0.00 H new ATOM 0 HB2 ALA A 67 2.988 -1.879 -6.862 1.00 0.00 H new ATOM 0 HB3 ALA A 67 1.245 -1.547 -6.728 1.00 0.00 H new ATOM 529 N GLN A 68 1.575 1.840 -5.917 1.00 0.00 N ATOM 530 CA GLN A 68 0.568 2.890 -5.837 1.00 0.00 C ATOM 531 C GLN A 68 -0.651 2.509 -6.673 1.00 0.00 C ATOM 532 O GLN A 68 -0.520 1.873 -7.727 1.00 0.00 O ATOM 533 CB GLN A 68 1.131 4.241 -6.273 1.00 0.00 C ATOM 534 CG GLN A 68 2.175 4.800 -5.312 1.00 0.00 C ATOM 535 CD GLN A 68 2.533 6.240 -5.609 1.00 0.00 C ATOM 536 OE1 GLN A 68 3.439 6.520 -6.388 1.00 0.00 O ATOM 537 NE2 GLN A 68 1.824 7.168 -4.980 1.00 0.00 N ATOM 0 H GLN A 68 2.356 2.040 -6.542 1.00 0.00 H new ATOM 0 HA GLN A 68 0.262 2.990 -4.796 1.00 0.00 H new ATOM 0 HB2 GLN A 68 1.577 4.138 -7.262 1.00 0.00 H new ATOM 0 HB3 GLN A 68 0.313 4.955 -6.364 1.00 0.00 H new ATOM 0 HG2 GLN A 68 1.799 4.727 -4.291 1.00 0.00 H new ATOM 0 HG3 GLN A 68 3.075 4.188 -5.365 1.00 0.00 H new ATOM 0 HE21 GLN A 68 1.079 6.894 -4.340 1.00 0.00 H new ATOM 0 HE22 GLN A 68 2.024 8.156 -5.136 1.00 0.00 H new ATOM 546 N ALA A 69 -1.830 2.884 -6.185 1.00 0.00 N ATOM 547 CA ALA A 69 -3.094 2.443 -6.768 1.00 0.00 C ATOM 548 C ALA A 69 -3.422 3.150 -8.077 1.00 0.00 C ATOM 549 O ALA A 69 -2.829 4.167 -8.428 1.00 0.00 O ATOM 550 CB ALA A 69 -4.220 2.626 -5.782 1.00 0.00 C ATOM 0 H ALA A 69 -1.936 3.499 -5.378 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.979 1.384 -6.999 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -5.155 2.293 -6.232 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -4.018 2.038 -4.886 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -4.301 3.679 -5.514 1.00 0.00 H new