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 -11:sc= 0.805 USER MOD Set 1.2: A 43 CYS SG : rot -66:sc= 0.106 USER MOD Set 1.3: A 58 CYS SG : rot 163:sc= 0.65 USER MOD Set 1.4: A 61 CYS SG : rot -50:sc= 0.316 USER MOD Single : A 34 MET CE :methyl 174:sc= 0 (180deg=-0.0346) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0229 USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 110:sc= 0.314 USER MOD Single : A 48 THR OG1 : rot -18:sc= 0.189 USER MOD Single : A 50 GLN : amide:sc= -0.91 K(o=-0.91,f=-0.00048) USER MOD Single : A 52 HIS : no HE2:sc= -0.36 X(o=-0.36,f=-0.56) USER MOD Single : A 56 MET CE :methyl 158:sc= -0.2 (180deg=-0.685) USER MOD Single : A 57 LYS NZ :NH3+ 163:sc= 0.737 (180deg=0.563) USER MOD Single : A 59 LYS NZ :NH3+ -170:sc=-0.00856 (180deg=-0.127) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -0.897 K(o=-0.9,f=-4.6!) USER MOD Single : A 66 THR OG1 : rot -120:sc=-0.000735 USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 15 N MET A 34 -0.092 14.072 4.660 1.00 0.00 N ATOM 16 CA MET A 34 -0.029 13.654 3.275 1.00 0.00 C ATOM 17 C MET A 34 -0.511 12.211 3.171 1.00 0.00 C ATOM 18 O MET A 34 0.250 11.284 3.395 1.00 0.00 O ATOM 19 CB MET A 34 1.408 13.803 2.744 1.00 0.00 C ATOM 20 CG MET A 34 1.591 13.380 1.292 1.00 0.00 C ATOM 21 SD MET A 34 3.314 13.416 0.773 1.00 0.00 S ATOM 22 CE MET A 34 3.184 12.733 -0.874 1.00 0.00 C ATOM 0 HA MET A 34 -0.675 14.285 2.664 1.00 0.00 H new ATOM 0 HB2 MET A 34 1.714 14.844 2.847 1.00 0.00 H new ATOM 0 HB3 MET A 34 2.076 13.211 3.369 1.00 0.00 H new ATOM 0 HG2 MET A 34 1.196 12.373 1.158 1.00 0.00 H new ATOM 0 HG3 MET A 34 1.008 14.039 0.649 1.00 0.00 H new ATOM 0 HE1 MET A 34 4.154 12.788 -1.368 1.00 0.00 H new ATOM 0 HE2 MET A 34 2.867 11.692 -0.812 1.00 0.00 H new ATOM 0 HE3 MET A 34 2.452 13.302 -1.447 1.00 0.00 H new ATOM 32 N THR A 35 -1.780 12.021 2.871 1.00 0.00 N ATOM 33 CA THR A 35 -2.327 10.680 2.745 1.00 0.00 C ATOM 34 C THR A 35 -2.219 10.189 1.313 1.00 0.00 C ATOM 35 O THR A 35 -2.697 10.835 0.386 1.00 0.00 O ATOM 36 CB THR A 35 -3.787 10.608 3.223 1.00 0.00 C ATOM 37 OG1 THR A 35 -4.506 11.778 2.806 1.00 0.00 O ATOM 38 CG2 THR A 35 -3.856 10.469 4.732 1.00 0.00 C ATOM 0 H THR A 35 -2.451 12.772 2.710 1.00 0.00 H new ATOM 0 HA THR A 35 -1.735 10.029 3.389 1.00 0.00 H new ATOM 0 HB THR A 35 -4.247 9.728 2.774 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.434 11.719 3.115 1.00 0.00 H new ATOM 0 HG21 THR A 35 -4.899 10.420 5.046 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.342 9.557 5.037 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.377 11.329 5.199 1.00 0.00 H new ATOM 46 N VAL A 36 -1.575 9.043 1.160 1.00 0.00 N ATOM 47 CA VAL A 36 -1.315 8.441 -0.136 1.00 0.00 C ATOM 48 C VAL A 36 -1.993 7.076 -0.220 1.00 0.00 C ATOM 49 O VAL A 36 -2.168 6.391 0.790 1.00 0.00 O ATOM 50 CB VAL A 36 0.216 8.295 -0.419 1.00 0.00 C ATOM 51 CG1 VAL A 36 0.893 9.659 -0.455 1.00 0.00 C ATOM 52 CG2 VAL A 36 0.918 7.399 0.611 1.00 0.00 C ATOM 0 H VAL A 36 -1.214 8.498 1.943 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.727 9.105 -0.896 1.00 0.00 H new ATOM 0 HB VAL A 36 0.307 7.818 -1.395 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.957 9.532 -0.653 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.447 10.266 -1.243 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.760 10.157 0.506 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.979 7.330 0.370 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.799 7.827 1.606 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.475 6.403 0.589 1.00 0.00 H new ATOM 62 N ASP A 37 -2.376 6.688 -1.415 1.00 0.00 N ATOM 63 CA ASP A 37 -2.998 5.402 -1.631 1.00 0.00 C ATOM 64 C ASP A 37 -1.984 4.432 -2.220 1.00 0.00 C ATOM 65 O ASP A 37 -1.337 4.729 -3.225 1.00 0.00 O ATOM 66 CB ASP A 37 -4.211 5.555 -2.546 1.00 0.00 C ATOM 67 CG ASP A 37 -4.916 4.242 -2.803 1.00 0.00 C ATOM 68 OD1 ASP A 37 -5.505 3.685 -1.855 1.00 0.00 O ATOM 69 OD2 ASP A 37 -4.889 3.776 -3.959 1.00 0.00 O ATOM 0 H ASP A 37 -2.266 7.250 -2.259 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.342 5.000 -0.678 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.913 6.258 -2.098 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.893 5.984 -3.496 1.00 0.00 H new ATOM 74 N ILE A 38 -1.827 3.290 -1.563 1.00 0.00 N ATOM 75 CA ILE A 38 -0.895 2.252 -1.999 1.00 0.00 C ATOM 76 C ILE A 38 -1.630 0.951 -2.310 1.00 0.00 C ATOM 77 O ILE A 38 -2.380 0.445 -1.488 1.00 0.00 O ATOM 78 CB ILE A 38 0.212 1.977 -0.941 1.00 0.00 C ATOM 79 CG1 ILE A 38 -0.384 1.852 0.475 1.00 0.00 C ATOM 80 CG2 ILE A 38 1.271 3.072 -0.980 1.00 0.00 C ATOM 81 CD1 ILE A 38 0.428 1.006 1.418 1.00 0.00 C ATOM 0 H ILE A 38 -2.340 3.055 -0.714 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.418 2.625 -2.905 1.00 0.00 H new ATOM 0 HB ILE A 38 0.683 1.026 -1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.490 2.850 0.901 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.386 1.430 0.398 1.00 0.00 H new ATOM 0 HG21 ILE A 38 2.037 2.864 -0.234 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.727 3.102 -1.970 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.807 4.035 -0.765 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.063 0.972 2.391 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.513 -0.005 1.019 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.423 1.437 1.529 1.00 0.00 H new ATOM 93 N LEU A 39 -1.358 0.386 -3.472 1.00 0.00 N ATOM 94 CA LEU A 39 -2.066 -0.792 -3.943 1.00 0.00 C ATOM 95 C LEU A 39 -1.127 -1.991 -3.904 1.00 0.00 C ATOM 96 O LEU A 39 -0.003 -1.933 -4.388 1.00 0.00 O ATOM 97 CB LEU A 39 -2.592 -0.537 -5.373 1.00 0.00 C ATOM 98 CG LEU A 39 -3.940 -1.184 -5.761 1.00 0.00 C ATOM 99 CD1 LEU A 39 -4.461 -0.550 -7.040 1.00 0.00 C ATOM 100 CD2 LEU A 39 -3.827 -2.692 -5.957 1.00 0.00 C ATOM 0 H LEU A 39 -0.643 0.728 -4.114 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.920 -1.003 -3.299 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.684 0.540 -5.511 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.836 -0.885 -6.077 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.632 -1.009 -4.937 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.412 -1.008 -7.312 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.605 0.519 -6.884 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.741 -0.706 -7.843 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.802 -3.098 -6.228 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.112 -2.903 -6.752 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.487 -3.155 -5.031 1.00 0.00 H new ATOM 112 N CYS A 40 -1.610 -3.072 -3.310 1.00 0.00 N ATOM 113 CA CYS A 40 -0.811 -4.270 -3.081 1.00 0.00 C ATOM 114 C CYS A 40 -0.648 -5.094 -4.334 1.00 0.00 C ATOM 115 O CYS A 40 -1.600 -5.298 -5.094 1.00 0.00 O ATOM 116 CB CYS A 40 -1.465 -5.146 -2.040 1.00 0.00 C ATOM 117 SG CYS A 40 -0.349 -5.816 -0.789 1.00 0.00 S ATOM 0 H CYS A 40 -2.570 -3.145 -2.972 1.00 0.00 H new ATOM 0 HA CYS A 40 0.168 -3.928 -2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.242 -4.569 -1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.959 -5.976 -2.545 1.00 0.00 H new ATOM 0 HG CYS A 40 0.882 -5.604 -1.147 1.00 0.00 H new ATOM 122 N ASN A 41 0.553 -5.604 -4.500 1.00 0.00 N ATOM 123 CA ASN A 41 0.887 -6.448 -5.639 1.00 0.00 C ATOM 124 C ASN A 41 0.547 -7.932 -5.408 1.00 0.00 C ATOM 125 O ASN A 41 0.554 -8.714 -6.358 1.00 0.00 O ATOM 126 CB ASN A 41 2.371 -6.298 -5.976 1.00 0.00 C ATOM 127 CG ASN A 41 2.714 -4.903 -6.482 1.00 0.00 C ATOM 128 OD1 ASN A 41 1.900 -4.245 -7.128 1.00 0.00 O ATOM 129 ND2 ASN A 41 3.911 -4.437 -6.177 1.00 0.00 N ATOM 0 H ASN A 41 1.327 -5.449 -3.854 1.00 0.00 H new ATOM 0 HA ASN A 41 0.275 -6.112 -6.476 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.966 -6.516 -5.089 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.645 -7.033 -6.732 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.187 -3.502 -6.479 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.560 -5.011 -5.639 1.00 0.00 H new ATOM 136 N ASP A 42 0.247 -8.323 -4.159 1.00 0.00 N ATOM 137 CA ASP A 42 -0.035 -9.736 -3.850 1.00 0.00 C ATOM 138 C ASP A 42 -1.459 -9.964 -3.333 1.00 0.00 C ATOM 139 O ASP A 42 -2.155 -10.828 -3.848 1.00 0.00 O ATOM 140 CB ASP A 42 0.963 -10.308 -2.833 1.00 0.00 C ATOM 141 CG ASP A 42 2.379 -10.472 -3.373 1.00 0.00 C ATOM 142 OD1 ASP A 42 3.071 -9.455 -3.562 1.00 0.00 O ATOM 143 OD2 ASP A 42 2.822 -11.620 -3.562 1.00 0.00 O ATOM 0 H ASP A 42 0.194 -7.693 -3.358 1.00 0.00 H new ATOM 0 HA ASP A 42 0.071 -10.261 -4.799 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.992 -9.654 -1.961 1.00 0.00 H new ATOM 0 HB3 ASP A 42 0.601 -11.278 -2.492 1.00 0.00 H new ATOM 148 N CYS A 43 -1.902 -9.199 -2.313 1.00 0.00 N ATOM 149 CA CYS A 43 -3.225 -9.458 -1.693 1.00 0.00 C ATOM 150 C CYS A 43 -4.366 -8.748 -2.431 1.00 0.00 C ATOM 151 O CYS A 43 -5.531 -8.923 -2.065 1.00 0.00 O ATOM 152 CB CYS A 43 -3.245 -9.169 -0.160 1.00 0.00 C ATOM 153 SG CYS A 43 -3.449 -7.427 0.395 1.00 0.00 S ATOM 0 H CYS A 43 -1.384 -8.419 -1.909 1.00 0.00 H new ATOM 0 HA CYS A 43 -3.400 -10.528 -1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.053 -9.755 0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.313 -9.546 0.262 1.00 0.00 H new ATOM 0 HG CYS A 43 -2.409 -6.733 0.039 1.00 0.00 H new ATOM 158 N ASN A 44 -4.003 -7.985 -3.491 1.00 0.00 N ATOM 159 CA ASN A 44 -4.946 -7.298 -4.399 1.00 0.00 C ATOM 160 C ASN A 44 -5.922 -6.385 -3.655 1.00 0.00 C ATOM 161 O ASN A 44 -7.054 -6.766 -3.342 1.00 0.00 O ATOM 162 CB ASN A 44 -5.707 -8.297 -5.293 1.00 0.00 C ATOM 163 CG ASN A 44 -4.799 -9.048 -6.245 1.00 0.00 C ATOM 164 OD1 ASN A 44 -4.294 -10.117 -5.920 1.00 0.00 O ATOM 165 ND2 ASN A 44 -4.593 -8.502 -7.434 1.00 0.00 N ATOM 0 H ASN A 44 -3.027 -7.829 -3.741 1.00 0.00 H new ATOM 0 HA ASN A 44 -4.337 -6.662 -5.041 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -6.235 -9.012 -4.662 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -6.462 -7.760 -5.867 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.997 -8.973 -8.115 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.030 -7.611 -7.669 1.00 0.00 H new ATOM 172 N GLY A 45 -5.458 -5.189 -3.353 1.00 0.00 N ATOM 173 CA GLY A 45 -6.241 -4.263 -2.571 1.00 0.00 C ATOM 174 C GLY A 45 -5.394 -3.121 -2.085 1.00 0.00 C ATOM 175 O GLY A 45 -4.189 -3.282 -1.885 1.00 0.00 O ATOM 0 H GLY A 45 -4.543 -4.839 -3.638 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -7.065 -3.879 -3.172 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.682 -4.782 -1.720 1.00 0.00 H new ATOM 179 N ARG A 46 -6.013 -1.975 -1.894 1.00 0.00 N ATOM 180 CA ARG A 46 -5.280 -0.770 -1.569 1.00 0.00 C ATOM 181 C ARG A 46 -5.643 -0.210 -0.202 1.00 0.00 C ATOM 182 O ARG A 46 -6.706 -0.506 0.355 1.00 0.00 O ATOM 183 CB ARG A 46 -5.474 0.284 -2.665 1.00 0.00 C ATOM 184 CG ARG A 46 -6.919 0.590 -3.012 1.00 0.00 C ATOM 185 CD ARG A 46 -7.003 1.430 -4.268 1.00 0.00 C ATOM 186 NE ARG A 46 -8.356 1.889 -4.553 1.00 0.00 N ATOM 187 CZ ARG A 46 -8.643 3.054 -5.127 1.00 0.00 C ATOM 188 NH1 ARG A 46 -7.685 3.940 -5.377 1.00 0.00 N ATOM 189 NH2 ARG A 46 -9.897 3.345 -5.419 1.00 0.00 N ATOM 0 H ARG A 46 -7.024 -1.853 -1.958 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.225 -1.040 -1.520 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.988 1.208 -2.350 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.963 -0.053 -3.567 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -7.469 -0.341 -3.154 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.393 1.117 -2.184 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.346 2.293 -4.166 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.636 0.848 -5.114 1.00 0.00 H new ATOM 0 HE ARG A 46 -9.132 1.279 -4.296 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.718 3.730 -5.128 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.916 4.830 -5.818 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.639 2.678 -5.204 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.124 4.237 -5.859 1.00 0.00 H new ATOM 203 N SER A 47 -4.721 0.571 0.334 1.00 0.00 N ATOM 204 CA SER A 47 -4.876 1.208 1.626 1.00 0.00 C ATOM 205 C SER A 47 -4.466 2.671 1.518 1.00 0.00 C ATOM 206 O SER A 47 -3.337 2.970 1.123 1.00 0.00 O ATOM 207 CB SER A 47 -3.997 0.510 2.679 1.00 0.00 C ATOM 208 OG SER A 47 -4.263 -0.886 2.752 1.00 0.00 O ATOM 0 H SER A 47 -3.834 0.782 -0.123 1.00 0.00 H new ATOM 0 HA SER A 47 -5.919 1.134 1.933 1.00 0.00 H new ATOM 0 HB2 SER A 47 -2.946 0.667 2.436 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.170 0.964 3.655 1.00 0.00 H new ATOM 0 HG SER A 47 -3.500 -1.384 2.390 1.00 0.00 H new ATOM 214 N THR A 48 -5.374 3.581 1.838 1.00 0.00 N ATOM 215 CA THR A 48 -5.021 4.986 1.918 1.00 0.00 C ATOM 216 C THR A 48 -4.531 5.285 3.333 1.00 0.00 C ATOM 217 O THR A 48 -5.297 5.274 4.300 1.00 0.00 O ATOM 218 CB THR A 48 -6.198 5.909 1.535 1.00 0.00 C ATOM 219 OG1 THR A 48 -6.755 5.480 0.286 1.00 0.00 O ATOM 220 CG2 THR A 48 -5.736 7.363 1.408 1.00 0.00 C ATOM 0 H THR A 48 -6.351 3.373 2.044 1.00 0.00 H new ATOM 0 HA THR A 48 -4.229 5.188 1.197 1.00 0.00 H new ATOM 0 HB THR A 48 -6.950 5.850 2.322 1.00 0.00 H new ATOM 0 HG1 THR A 48 -6.109 4.910 -0.182 1.00 0.00 H new ATOM 0 HG21 THR A 48 -6.584 7.992 1.138 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.324 7.698 2.360 1.00 0.00 H new ATOM 0 HG23 THR A 48 -4.970 7.435 0.636 1.00 0.00 H new ATOM 228 N VAL A 49 -3.235 5.524 3.420 1.00 0.00 N ATOM 229 CA VAL A 49 -2.521 5.686 4.683 1.00 0.00 C ATOM 230 C VAL A 49 -1.706 6.971 4.644 1.00 0.00 C ATOM 231 O VAL A 49 -1.614 7.604 3.602 1.00 0.00 O ATOM 232 CB VAL A 49 -1.569 4.480 4.962 1.00 0.00 C ATOM 233 CG1 VAL A 49 -2.352 3.216 5.271 1.00 0.00 C ATOM 234 CG2 VAL A 49 -0.636 4.226 3.784 1.00 0.00 C ATOM 0 H VAL A 49 -2.633 5.613 2.601 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.259 5.730 5.484 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.971 4.744 5.834 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.659 2.396 5.460 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.972 3.378 6.153 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.988 2.965 4.422 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.014 3.380 4.010 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.225 4.003 2.895 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.028 5.112 3.604 1.00 0.00 H new ATOM 244 N GLN A 50 -1.126 7.362 5.770 1.00 0.00 N ATOM 245 CA GLN A 50 -0.223 8.508 5.792 1.00 0.00 C ATOM 246 C GLN A 50 1.126 8.117 5.192 1.00 0.00 C ATOM 247 O GLN A 50 1.619 7.003 5.429 1.00 0.00 O ATOM 248 CB GLN A 50 -0.034 9.039 7.216 1.00 0.00 C ATOM 249 CG GLN A 50 -1.324 9.522 7.858 1.00 0.00 C ATOM 250 CD GLN A 50 -1.121 10.151 9.227 1.00 0.00 C ATOM 251 OE1 GLN A 50 -1.985 10.046 10.091 1.00 0.00 O ATOM 252 NE2 GLN A 50 -0.004 10.845 9.420 1.00 0.00 N ATOM 0 H GLN A 50 -1.262 6.909 6.674 1.00 0.00 H new ATOM 0 HA GLN A 50 -0.667 9.304 5.194 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.398 8.252 7.834 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.683 9.860 7.197 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.798 10.250 7.199 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -2.011 8.681 7.951 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.691 10.909 8.677 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.158 11.313 10.312 1.00 0.00 H new ATOM 261 N PHE A 51 1.686 9.022 4.386 1.00 0.00 N ATOM 262 CA PHE A 51 2.961 8.806 3.715 1.00 0.00 C ATOM 263 C PHE A 51 4.086 8.731 4.732 1.00 0.00 C ATOM 264 O PHE A 51 4.308 9.661 5.517 1.00 0.00 O ATOM 265 CB PHE A 51 3.232 9.914 2.686 1.00 0.00 C ATOM 266 CG PHE A 51 4.476 9.701 1.861 1.00 0.00 C ATOM 267 CD1 PHE A 51 4.523 8.699 0.908 1.00 0.00 C ATOM 268 CD2 PHE A 51 5.597 10.491 2.053 1.00 0.00 C ATOM 269 CE1 PHE A 51 5.660 8.489 0.161 1.00 0.00 C ATOM 270 CE2 PHE A 51 6.740 10.283 1.306 1.00 0.00 C ATOM 271 CZ PHE A 51 6.770 9.280 0.362 1.00 0.00 C ATOM 0 H PHE A 51 1.263 9.927 4.182 1.00 0.00 H new ATOM 0 HA PHE A 51 2.912 7.857 3.182 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.375 9.991 2.017 1.00 0.00 H new ATOM 0 HB3 PHE A 51 3.315 10.867 3.208 1.00 0.00 H new ATOM 0 HD1 PHE A 51 3.657 8.074 0.748 1.00 0.00 H new ATOM 0 HD2 PHE A 51 5.577 11.277 2.794 1.00 0.00 H new ATOM 0 HE1 PHE A 51 5.682 7.705 -0.582 1.00 0.00 H new ATOM 0 HE2 PHE A 51 7.609 10.906 1.462 1.00 0.00 H new ATOM 0 HZ PHE A 51 7.664 9.114 -0.221 1.00 0.00 H new ATOM 281 N HIS A 52 4.764 7.599 4.710 1.00 0.00 N ATOM 282 CA HIS A 52 5.826 7.305 5.640 1.00 0.00 C ATOM 283 C HIS A 52 7.114 7.079 4.851 1.00 0.00 C ATOM 284 O HIS A 52 7.132 6.301 3.900 1.00 0.00 O ATOM 285 CB HIS A 52 5.437 6.069 6.469 1.00 0.00 C ATOM 286 CG HIS A 52 6.150 5.940 7.783 1.00 0.00 C ATOM 287 ND1 HIS A 52 6.817 4.797 8.165 1.00 0.00 N ATOM 288 CD2 HIS A 52 6.248 6.796 8.828 1.00 0.00 C ATOM 289 CE1 HIS A 52 7.305 4.958 9.380 1.00 0.00 C ATOM 290 NE2 HIS A 52 6.976 6.161 9.801 1.00 0.00 N ATOM 0 H HIS A 52 4.587 6.853 4.037 1.00 0.00 H new ATOM 0 HA HIS A 52 5.988 8.133 6.330 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.364 6.098 6.656 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.633 5.176 5.876 1.00 0.00 H new ATOM 0 HD1 HIS A 52 6.918 3.956 7.596 1.00 0.00 H new ATOM 0 HD2 HIS A 52 5.831 7.791 8.884 1.00 0.00 H new ATOM 0 HE1 HIS A 52 7.876 4.228 9.934 1.00 0.00 H new ATOM 299 N ILE A 53 8.172 7.781 5.247 1.00 0.00 N ATOM 300 CA ILE A 53 9.478 7.708 4.581 1.00 0.00 C ATOM 301 C ILE A 53 10.083 6.304 4.740 1.00 0.00 C ATOM 302 O ILE A 53 10.666 5.758 3.806 1.00 0.00 O ATOM 303 CB ILE A 53 10.448 8.790 5.157 1.00 0.00 C ATOM 304 CG1 ILE A 53 9.863 10.212 4.978 1.00 0.00 C ATOM 305 CG2 ILE A 53 11.852 8.706 4.547 1.00 0.00 C ATOM 306 CD1 ILE A 53 9.630 10.637 3.541 1.00 0.00 C ATOM 0 H ILE A 53 8.152 8.420 6.042 1.00 0.00 H new ATOM 0 HA ILE A 53 9.335 7.905 3.518 1.00 0.00 H new ATOM 0 HB ILE A 53 10.548 8.583 6.222 1.00 0.00 H new ATOM 0 HG12 ILE A 53 8.916 10.268 5.515 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.539 10.927 5.447 1.00 0.00 H new ATOM 0 HG21 ILE A 53 12.485 9.480 4.982 1.00 0.00 H new ATOM 0 HG22 ILE A 53 12.281 7.726 4.756 1.00 0.00 H new ATOM 0 HG23 ILE A 53 11.790 8.852 3.469 1.00 0.00 H new ATOM 0 HD11 ILE A 53 9.219 11.646 3.522 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.575 10.620 2.999 1.00 0.00 H new ATOM 0 HD13 ILE A 53 8.928 9.951 3.068 1.00 0.00 H new ATOM 318 N LEU A 54 9.857 5.699 5.906 1.00 0.00 N ATOM 319 CA LEU A 54 10.406 4.380 6.222 1.00 0.00 C ATOM 320 C LEU A 54 9.532 3.249 5.645 1.00 0.00 C ATOM 321 O LEU A 54 9.907 2.076 5.711 1.00 0.00 O ATOM 322 CB LEU A 54 10.572 4.196 7.751 1.00 0.00 C ATOM 323 CG LEU A 54 11.534 5.157 8.496 1.00 0.00 C ATOM 324 CD1 LEU A 54 12.826 5.379 7.723 1.00 0.00 C ATOM 325 CD2 LEU A 54 10.861 6.485 8.838 1.00 0.00 C ATOM 0 H LEU A 54 9.293 6.105 6.653 1.00 0.00 H new ATOM 0 HA LEU A 54 11.389 4.322 5.755 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.587 4.288 8.208 1.00 0.00 H new ATOM 0 HB3 LEU A 54 10.913 3.176 7.930 1.00 0.00 H new ATOM 0 HG LEU A 54 11.795 4.671 9.436 1.00 0.00 H new ATOM 0 HD11 LEU A 54 13.471 6.058 8.280 1.00 0.00 H new ATOM 0 HD12 LEU A 54 13.336 4.426 7.585 1.00 0.00 H new ATOM 0 HD13 LEU A 54 12.598 5.812 6.749 1.00 0.00 H new ATOM 0 HD21 LEU A 54 11.570 7.129 9.359 1.00 0.00 H new ATOM 0 HD22 LEU A 54 10.534 6.974 7.920 1.00 0.00 H new ATOM 0 HD23 LEU A 54 9.999 6.301 9.479 1.00 0.00 H new ATOM 337 N GLY A 55 8.370 3.609 5.091 1.00 0.00 N ATOM 338 CA GLY A 55 7.523 2.627 4.450 1.00 0.00 C ATOM 339 C GLY A 55 6.087 2.673 4.920 1.00 0.00 C ATOM 340 O GLY A 55 5.823 2.728 6.123 1.00 0.00 O ATOM 0 H GLY A 55 8.007 4.562 5.078 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.550 2.784 3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.927 1.632 4.637 1.00 0.00 H new ATOM 344 N MET A 56 5.161 2.666 3.966 1.00 0.00 N ATOM 345 CA MET A 56 3.733 2.608 4.271 1.00 0.00 C ATOM 346 C MET A 56 3.290 1.158 4.403 1.00 0.00 C ATOM 347 O MET A 56 3.608 0.322 3.556 1.00 0.00 O ATOM 348 CB MET A 56 2.883 3.291 3.189 1.00 0.00 C ATOM 349 CG MET A 56 3.014 4.808 3.107 1.00 0.00 C ATOM 350 SD MET A 56 4.497 5.378 2.249 1.00 0.00 S ATOM 351 CE MET A 56 4.251 4.718 0.605 1.00 0.00 C ATOM 0 H MET A 56 5.375 2.700 2.969 1.00 0.00 H new ATOM 0 HA MET A 56 3.582 3.140 5.210 1.00 0.00 H new ATOM 0 HB2 MET A 56 3.152 2.868 2.221 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.836 3.044 3.365 1.00 0.00 H new ATOM 0 HG2 MET A 56 2.137 5.210 2.600 1.00 0.00 H new ATOM 0 HG3 MET A 56 3.013 5.217 4.118 1.00 0.00 H new ATOM 0 HE1 MET A 56 4.845 5.288 -0.109 1.00 0.00 H new ATOM 0 HE2 MET A 56 4.561 3.673 0.582 1.00 0.00 H new ATOM 0 HE3 MET A 56 3.197 4.790 0.338 1.00 0.00 H new ATOM 361 N LYS A 57 2.543 0.864 5.456 1.00 0.00 N ATOM 362 CA LYS A 57 2.099 -0.495 5.705 1.00 0.00 C ATOM 363 C LYS A 57 0.697 -0.717 5.139 1.00 0.00 C ATOM 364 O LYS A 57 -0.222 0.075 5.379 1.00 0.00 O ATOM 365 CB LYS A 57 2.141 -0.809 7.209 1.00 0.00 C ATOM 366 CG LYS A 57 1.944 -2.288 7.526 1.00 0.00 C ATOM 367 CD LYS A 57 1.899 -2.574 9.022 1.00 0.00 C ATOM 368 CE LYS A 57 0.639 -2.023 9.664 1.00 0.00 C ATOM 369 NZ LYS A 57 0.529 -2.413 11.089 1.00 0.00 N ATOM 0 H LYS A 57 2.234 1.546 6.148 1.00 0.00 H new ATOM 0 HA LYS A 57 2.779 -1.178 5.197 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.099 -0.483 7.614 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.368 -0.231 7.715 1.00 0.00 H new ATOM 0 HG2 LYS A 57 1.017 -2.632 7.068 1.00 0.00 H new ATOM 0 HG3 LYS A 57 2.754 -2.862 7.076 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.951 -3.650 9.188 1.00 0.00 H new ATOM 0 HD3 LYS A 57 2.773 -2.135 9.502 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.636 -0.936 9.584 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.234 -2.385 9.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -0.165 -1.801 11.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.220 -3.404 11.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.455 -2.308 11.550 1.00 0.00 H new ATOM 383 N CYS A 58 0.563 -1.789 4.351 1.00 0.00 N ATOM 384 CA CYS A 58 -0.733 -2.245 3.845 1.00 0.00 C ATOM 385 C CYS A 58 -1.597 -2.734 5.001 1.00 0.00 C ATOM 386 O CYS A 58 -1.177 -3.581 5.777 1.00 0.00 O ATOM 387 CB CYS A 58 -0.509 -3.373 2.827 1.00 0.00 C ATOM 388 SG CYS A 58 -1.996 -4.246 2.206 1.00 0.00 S ATOM 0 H CYS A 58 1.349 -2.363 4.047 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.248 -1.419 3.355 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.020 -2.955 1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.152 -4.112 3.281 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.695 -4.899 1.123 1.00 0.00 H new ATOM 393 N LYS A 59 -2.811 -2.211 5.097 1.00 0.00 N ATOM 394 CA LYS A 59 -3.709 -2.533 6.210 1.00 0.00 C ATOM 395 C LYS A 59 -4.578 -3.767 5.919 1.00 0.00 C ATOM 396 O LYS A 59 -5.665 -3.921 6.465 1.00 0.00 O ATOM 397 CB LYS A 59 -4.582 -1.320 6.553 1.00 0.00 C ATOM 398 CG LYS A 59 -3.807 -0.171 7.183 1.00 0.00 C ATOM 399 CD LYS A 59 -4.731 0.942 7.645 1.00 0.00 C ATOM 400 CE LYS A 59 -3.964 2.053 8.361 1.00 0.00 C ATOM 401 NZ LYS A 59 -3.358 1.599 9.639 1.00 0.00 N ATOM 0 H LYS A 59 -3.203 -1.559 4.418 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.089 -2.780 7.071 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.069 -0.964 5.645 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -5.372 -1.633 7.236 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.231 -0.542 8.031 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -3.092 0.225 6.461 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.257 1.358 6.786 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -5.488 0.533 8.314 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -3.179 2.428 7.704 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -4.639 2.886 8.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.998 2.421 10.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -4.077 1.112 10.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -2.574 0.946 9.439 1.00 0.00 H new ATOM 415 N ILE A 60 -4.075 -4.657 5.068 1.00 0.00 N ATOM 416 CA ILE A 60 -4.769 -5.900 4.748 1.00 0.00 C ATOM 417 C ILE A 60 -3.879 -7.105 5.109 1.00 0.00 C ATOM 418 O ILE A 60 -4.348 -8.069 5.702 1.00 0.00 O ATOM 419 CB ILE A 60 -5.178 -5.960 3.243 1.00 0.00 C ATOM 420 CG1 ILE A 60 -5.869 -4.650 2.806 1.00 0.00 C ATOM 421 CG2 ILE A 60 -6.107 -7.149 2.992 1.00 0.00 C ATOM 422 CD1 ILE A 60 -6.084 -4.525 1.313 1.00 0.00 C ATOM 0 H ILE A 60 -3.184 -4.539 4.585 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.684 -5.936 5.339 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.271 -6.085 2.651 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -6.834 -4.578 3.307 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.269 -3.806 3.146 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -6.384 -7.178 1.938 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -5.595 -8.074 3.258 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.005 -7.044 3.600 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.574 -3.576 1.094 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.122 -4.562 0.802 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -6.711 -5.346 0.966 1.00 0.00 H new ATOM 434 N CYS A 61 -2.578 -7.020 4.774 1.00 0.00 N ATOM 435 CA CYS A 61 -1.636 -8.130 5.024 1.00 0.00 C ATOM 436 C CYS A 61 -0.415 -7.678 5.843 1.00 0.00 C ATOM 437 O CYS A 61 0.479 -8.479 6.113 1.00 0.00 O ATOM 438 CB CYS A 61 -1.174 -8.746 3.693 1.00 0.00 C ATOM 439 SG CYS A 61 -0.235 -7.595 2.639 1.00 0.00 S ATOM 0 H CYS A 61 -2.157 -6.202 4.333 1.00 0.00 H new ATOM 0 HA CYS A 61 -2.168 -8.881 5.609 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.556 -9.619 3.902 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.047 -9.098 3.143 1.00 0.00 H new ATOM 0 HG CYS A 61 -0.887 -6.476 2.530 1.00 0.00 H new ATOM 444 N GLU A 62 -0.399 -6.381 6.209 1.00 0.00 N ATOM 445 CA GLU A 62 0.658 -5.741 7.035 1.00 0.00 C ATOM 446 C GLU A 62 2.075 -5.806 6.430 1.00 0.00 C ATOM 447 O GLU A 62 3.069 -5.741 7.153 1.00 0.00 O ATOM 448 CB GLU A 62 0.661 -6.293 8.459 1.00 0.00 C ATOM 449 CG GLU A 62 -0.593 -5.942 9.237 1.00 0.00 C ATOM 450 CD GLU A 62 -0.446 -6.198 10.721 1.00 0.00 C ATOM 451 OE1 GLU A 62 -0.388 -7.375 11.126 1.00 0.00 O ATOM 452 OE2 GLU A 62 -0.346 -5.220 11.480 1.00 0.00 O ATOM 0 H GLU A 62 -1.135 -5.730 5.935 1.00 0.00 H new ATOM 0 HA GLU A 62 0.392 -4.684 7.055 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.766 -7.377 8.422 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.531 -5.906 8.990 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.835 -4.892 9.075 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.430 -6.525 8.852 1.00 0.00 H new ATOM 459 N SER A 63 2.164 -5.859 5.108 1.00 0.00 N ATOM 460 CA SER A 63 3.452 -5.926 4.431 1.00 0.00 C ATOM 461 C SER A 63 3.666 -4.669 3.568 1.00 0.00 C ATOM 462 O SER A 63 2.703 -3.965 3.231 1.00 0.00 O ATOM 463 CB SER A 63 3.516 -7.213 3.593 1.00 0.00 C ATOM 464 OG SER A 63 4.782 -7.381 2.986 1.00 0.00 O ATOM 0 H SER A 63 1.358 -5.857 4.482 1.00 0.00 H new ATOM 0 HA SER A 63 4.258 -5.955 5.165 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.301 -8.072 4.229 1.00 0.00 H new ATOM 0 HB3 SER A 63 2.745 -7.185 2.823 1.00 0.00 H new ATOM 0 HG SER A 63 4.787 -8.210 2.463 1.00 0.00 H new ATOM 470 N TYR A 64 4.933 -4.401 3.219 1.00 0.00 N ATOM 471 CA TYR A 64 5.328 -3.236 2.413 1.00 0.00 C ATOM 472 C TYR A 64 5.496 -3.647 0.920 1.00 0.00 C ATOM 473 O TYR A 64 6.206 -3.019 0.127 1.00 0.00 O ATOM 474 CB TYR A 64 6.625 -2.640 3.035 1.00 0.00 C ATOM 475 CG TYR A 64 7.191 -1.401 2.361 1.00 0.00 C ATOM 476 CD1 TYR A 64 6.388 -0.301 2.095 1.00 0.00 C ATOM 477 CD2 TYR A 64 8.524 -1.352 1.973 1.00 0.00 C ATOM 478 CE1 TYR A 64 6.893 0.808 1.461 1.00 0.00 C ATOM 479 CE2 TYR A 64 9.038 -0.242 1.341 1.00 0.00 C ATOM 480 CZ TYR A 64 8.217 0.834 1.087 1.00 0.00 C ATOM 481 OH TYR A 64 8.726 1.949 0.462 1.00 0.00 O ATOM 0 H TYR A 64 5.719 -4.992 3.490 1.00 0.00 H new ATOM 0 HA TYR A 64 4.558 -2.465 2.426 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.424 -2.399 4.079 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.393 -3.413 3.029 1.00 0.00 H new ATOM 0 HD1 TYR A 64 5.350 -0.317 2.391 1.00 0.00 H new ATOM 0 HD2 TYR A 64 9.167 -2.197 2.170 1.00 0.00 H new ATOM 0 HE1 TYR A 64 6.254 1.655 1.257 1.00 0.00 H new ATOM 0 HE2 TYR A 64 10.077 -0.215 1.047 1.00 0.00 H new ATOM 0 HH TYR A 64 9.676 1.808 0.264 1.00 0.00 H new ATOM 491 N ASN A 65 4.761 -4.674 0.514 1.00 0.00 N ATOM 492 CA ASN A 65 4.752 -5.146 -0.874 1.00 0.00 C ATOM 493 C ASN A 65 3.701 -4.383 -1.721 1.00 0.00 C ATOM 494 O ASN A 65 3.023 -4.943 -2.597 1.00 0.00 O ATOM 495 CB ASN A 65 4.497 -6.664 -0.901 1.00 0.00 C ATOM 496 CG ASN A 65 3.130 -7.103 -0.367 1.00 0.00 C ATOM 497 OD1 ASN A 65 2.539 -6.502 0.538 1.00 0.00 O ATOM 498 ND2 ASN A 65 2.598 -8.134 -0.960 1.00 0.00 N ATOM 0 H ASN A 65 4.152 -5.207 1.135 1.00 0.00 H new ATOM 0 HA ASN A 65 5.726 -4.946 -1.320 1.00 0.00 H new ATOM 0 HB2 ASN A 65 4.599 -7.016 -1.928 1.00 0.00 H new ATOM 0 HB3 ASN A 65 5.274 -7.158 -0.317 1.00 0.00 H new ATOM 0 HD21 ASN A 65 1.674 -8.462 -0.680 1.00 0.00 H new ATOM 0 HD22 ASN A 65 3.106 -8.613 -1.704 1.00 0.00 H new ATOM 505 N THR A 66 3.603 -3.088 -1.463 1.00 0.00 N ATOM 506 CA THR A 66 2.640 -2.228 -2.106 1.00 0.00 C ATOM 507 C THR A 66 3.324 -1.192 -2.981 1.00 0.00 C ATOM 508 O THR A 66 4.392 -0.671 -2.644 1.00 0.00 O ATOM 509 CB THR A 66 1.789 -1.493 -1.066 1.00 0.00 C ATOM 510 OG1 THR A 66 2.642 -0.894 -0.083 1.00 0.00 O ATOM 511 CG2 THR A 66 0.812 -2.426 -0.386 1.00 0.00 C ATOM 0 H THR A 66 4.201 -2.605 -0.792 1.00 0.00 H new ATOM 0 HA THR A 66 2.007 -2.865 -2.724 1.00 0.00 H new ATOM 0 HB THR A 66 1.216 -0.724 -1.584 1.00 0.00 H new ATOM 0 HG1 THR A 66 2.427 -1.257 0.802 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.226 -1.869 0.345 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.145 -2.860 -1.131 1.00 0.00 H new ATOM 0 HG23 THR A 66 1.360 -3.222 0.119 1.00 0.00 H new ATOM 519 N ALA A 67 2.684 -0.889 -4.091 1.00 0.00 N ATOM 520 CA ALA A 67 3.145 0.131 -5.008 1.00 0.00 C ATOM 521 C ALA A 67 2.238 1.343 -4.885 1.00 0.00 C ATOM 522 O ALA A 67 1.023 1.185 -4.815 1.00 0.00 O ATOM 523 CB ALA A 67 3.144 -0.405 -6.434 1.00 0.00 C ATOM 0 H ALA A 67 1.822 -1.348 -4.384 1.00 0.00 H new ATOM 0 HA ALA A 67 4.167 0.419 -4.761 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.493 0.372 -7.115 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.806 -1.268 -6.499 1.00 0.00 H new ATOM 0 HB3 ALA A 67 2.132 -0.702 -6.710 1.00 0.00 H new ATOM 529 N GLN A 68 2.820 2.542 -4.840 1.00 0.00 N ATOM 530 CA GLN A 68 2.038 3.775 -4.712 1.00 0.00 C ATOM 531 C GLN A 68 1.195 3.995 -5.966 1.00 0.00 C ATOM 532 O GLN A 68 1.729 4.131 -7.068 1.00 0.00 O ATOM 533 CB GLN A 68 2.961 4.977 -4.481 1.00 0.00 C ATOM 534 CG GLN A 68 2.221 6.284 -4.185 1.00 0.00 C ATOM 535 CD GLN A 68 3.145 7.482 -4.089 1.00 0.00 C ATOM 536 OE1 GLN A 68 4.195 7.534 -4.724 1.00 0.00 O ATOM 537 NE2 GLN A 68 2.754 8.464 -3.297 1.00 0.00 N ATOM 0 H GLN A 68 3.828 2.687 -4.890 1.00 0.00 H new ATOM 0 HA GLN A 68 1.376 3.676 -3.852 1.00 0.00 H new ATOM 0 HB2 GLN A 68 3.629 4.754 -3.649 1.00 0.00 H new ATOM 0 HB3 GLN A 68 3.585 5.117 -5.363 1.00 0.00 H new ATOM 0 HG2 GLN A 68 1.484 6.463 -4.968 1.00 0.00 H new ATOM 0 HG3 GLN A 68 1.672 6.180 -3.249 1.00 0.00 H new ATOM 0 HE21 GLN A 68 1.876 8.387 -2.784 1.00 0.00 H new ATOM 0 HE22 GLN A 68 3.331 9.300 -3.198 1.00 0.00 H new ATOM 546 N ALA A 69 -0.120 3.995 -5.785 1.00 0.00 N ATOM 547 CA ALA A 69 -1.059 4.091 -6.885 1.00 0.00 C ATOM 548 C ALA A 69 -1.315 5.548 -7.258 1.00 0.00 C ATOM 549 O ALA A 69 -2.094 6.252 -6.605 1.00 0.00 O ATOM 550 CB ALA A 69 -2.355 3.376 -6.529 1.00 0.00 C ATOM 0 H ALA A 69 -0.562 3.928 -4.868 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.626 3.602 -7.758 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -3.054 3.454 -7.362 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.147 2.325 -6.327 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.793 3.836 -5.643 1.00 0.00 H new