USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 130 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 62 THR OG1 : rot 146:sc= -0.59 USER MOD Set 1.2: A 65 THR OG1 : rot -24:sc= 0.421! USER MOD Single : A 60 CYS SG : rot -21:sc= -0.714! USER MOD Single : A 68 CYS SG : rot 180:sc= -1.47 USER MOD Single : A 73 CYS SG : rot 13:sc= 0.567 USER MOD Single : A 74 ASN : amide:sc= -7.1! C(o=-7.1!,f=-6.8!) USER MOD Single : A 75 HIS : no HD1:sc= -2.05! K(o=-2.1!,f=-1) USER MOD Single : A 76 CYS SG : rot 180:sc= -0.104 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 73.864 3.900 -11.616 1.00 1.00 N ATOM 878 CA GLY A 59 73.356 3.780 -10.220 1.00 1.00 C ATOM 879 C GLY A 59 74.097 2.648 -9.509 1.00 1.00 C ATOM 880 O GLY A 59 75.236 2.792 -9.112 1.00 1.00 O ATOM 0 HA2 GLY A 59 73.503 4.718 -9.685 1.00 1.00 H new ATOM 0 HA3 GLY A 59 72.284 3.581 -10.226 1.00 1.00 H new ATOM 884 N CYS A 60 73.461 1.519 -9.349 1.00 1.00 N ATOM 885 CA CYS A 60 74.131 0.375 -8.667 1.00 1.00 C ATOM 886 C CYS A 60 73.510 -0.938 -9.150 1.00 1.00 C ATOM 887 O CYS A 60 73.933 -2.012 -8.771 1.00 1.00 O ATOM 888 CB CYS A 60 73.946 0.502 -7.153 1.00 1.00 C ATOM 889 SG CYS A 60 74.412 2.170 -6.626 1.00 1.00 S ATOM 0 H CYS A 60 72.507 1.340 -9.661 1.00 1.00 H new ATOM 0 HA CYS A 60 75.195 0.383 -8.903 1.00 1.00 H new ATOM 0 HB2 CYS A 60 72.909 0.301 -6.884 1.00 1.00 H new ATOM 0 HB3 CYS A 60 74.558 -0.238 -6.638 1.00 1.00 H new ATOM 0 HG CYS A 60 75.189 2.706 -7.520 1.00 1.00 H new ATOM 894 N GLY A 61 72.512 -0.858 -9.987 1.00 1.00 N ATOM 895 CA GLY A 61 71.862 -2.098 -10.502 1.00 1.00 C ATOM 896 C GLY A 61 71.618 -3.073 -9.348 1.00 1.00 C ATOM 897 O GLY A 61 71.701 -4.274 -9.512 1.00 1.00 O ATOM 0 H GLY A 61 72.117 0.015 -10.338 1.00 1.00 H new ATOM 0 HA2 GLY A 61 70.918 -1.850 -10.987 1.00 1.00 H new ATOM 0 HA3 GLY A 61 72.495 -2.565 -11.257 1.00 1.00 H new ATOM 901 N THR A 62 71.318 -2.568 -8.183 1.00 1.00 N ATOM 902 CA THR A 62 71.070 -3.469 -7.022 1.00 1.00 C ATOM 903 C THR A 62 70.543 -2.649 -5.842 1.00 1.00 C ATOM 904 O THR A 62 71.188 -2.528 -4.820 1.00 1.00 O ATOM 905 CB THR A 62 72.379 -4.159 -6.626 1.00 1.00 C ATOM 906 OG1 THR A 62 72.127 -5.079 -5.573 1.00 1.00 O ATOM 907 CG2 THR A 62 73.390 -3.110 -6.160 1.00 1.00 C ATOM 0 H THR A 62 71.234 -1.571 -7.985 1.00 1.00 H new ATOM 0 HA THR A 62 70.331 -4.222 -7.296 1.00 1.00 H new ATOM 0 HB THR A 62 72.784 -4.693 -7.486 1.00 1.00 H new ATOM 0 HG1 THR A 62 72.719 -5.854 -5.667 1.00 1.00 H new ATOM 0 HG21 THR A 62 74.321 -3.602 -5.878 1.00 1.00 H new ATOM 0 HG22 THR A 62 73.582 -2.405 -6.969 1.00 1.00 H new ATOM 0 HG23 THR A 62 72.988 -2.574 -5.300 1.00 1.00 H new ATOM 915 N ASP A 63 69.376 -2.082 -5.977 1.00 1.00 N ATOM 916 CA ASP A 63 68.808 -1.266 -4.866 1.00 1.00 C ATOM 917 C ASP A 63 68.412 -2.178 -3.701 1.00 1.00 C ATOM 918 O ASP A 63 67.699 -1.776 -2.804 1.00 1.00 O ATOM 919 CB ASP A 63 67.573 -0.515 -5.367 1.00 1.00 C ATOM 920 CG ASP A 63 67.886 0.143 -6.712 1.00 1.00 C ATOM 921 OD1 ASP A 63 69.000 0.615 -6.873 1.00 1.00 O ATOM 922 OD2 ASP A 63 67.008 0.163 -7.558 1.00 1.00 O ATOM 0 H ASP A 63 68.790 -2.148 -6.809 1.00 1.00 H new ATOM 0 HA ASP A 63 69.558 -0.552 -4.524 1.00 1.00 H new ATOM 0 HB2 ASP A 63 66.734 -1.203 -5.473 1.00 1.00 H new ATOM 0 HB3 ASP A 63 67.275 0.241 -4.641 1.00 1.00 H new ATOM 927 N ILE A 64 68.868 -3.401 -3.703 1.00 1.00 N ATOM 928 CA ILE A 64 68.513 -4.327 -2.589 1.00 1.00 C ATOM 929 C ILE A 64 69.445 -5.535 -2.609 1.00 1.00 C ATOM 930 O ILE A 64 69.475 -6.316 -1.679 1.00 1.00 O ATOM 931 CB ILE A 64 67.061 -4.795 -2.755 1.00 1.00 C ATOM 932 CG1 ILE A 64 66.875 -6.137 -2.044 1.00 1.00 C ATOM 933 CG2 ILE A 64 66.744 -4.960 -4.242 1.00 1.00 C ATOM 934 CD1 ILE A 64 65.381 -6.437 -1.902 1.00 1.00 C ATOM 0 H ILE A 64 69.469 -3.798 -4.425 1.00 1.00 H new ATOM 0 HA ILE A 64 68.620 -3.806 -1.638 1.00 1.00 H new ATOM 0 HB ILE A 64 66.389 -4.055 -2.320 1.00 1.00 H new ATOM 0 HG12 ILE A 64 67.364 -6.931 -2.609 1.00 1.00 H new ATOM 0 HG13 ILE A 64 67.346 -6.108 -1.061 1.00 1.00 H new ATOM 0 HG21 ILE A 64 65.713 -5.292 -4.359 1.00 1.00 H new ATOM 0 HG22 ILE A 64 66.878 -4.005 -4.751 1.00 1.00 H new ATOM 0 HG23 ILE A 64 67.416 -5.700 -4.677 1.00 1.00 H new ATOM 0 HD11 ILE A 64 65.248 -7.393 -1.396 1.00 1.00 H new ATOM 0 HD12 ILE A 64 64.905 -5.648 -1.319 1.00 1.00 H new ATOM 0 HD13 ILE A 64 64.924 -6.484 -2.890 1.00 1.00 H new ATOM 946 N THR A 65 70.192 -5.705 -3.665 1.00 1.00 N ATOM 947 CA THR A 65 71.103 -6.885 -3.747 1.00 1.00 C ATOM 948 C THR A 65 70.405 -8.068 -3.080 1.00 1.00 C ATOM 949 O THR A 65 70.984 -8.790 -2.295 1.00 1.00 O ATOM 950 CB THR A 65 72.413 -6.586 -3.020 1.00 1.00 C ATOM 951 OG1 THR A 65 72.865 -5.288 -3.378 1.00 1.00 O ATOM 952 CG2 THR A 65 73.466 -7.623 -3.414 1.00 1.00 C ATOM 0 H THR A 65 70.212 -5.082 -4.472 1.00 1.00 H new ATOM 0 HA THR A 65 71.329 -7.113 -4.789 1.00 1.00 H new ATOM 0 HB THR A 65 72.250 -6.630 -1.943 1.00 1.00 H new ATOM 0 HG1 THR A 65 72.496 -5.043 -4.252 1.00 1.00 H new ATOM 0 HG21 THR A 65 74.400 -7.409 -2.895 1.00 1.00 H new ATOM 0 HG22 THR A 65 73.118 -8.618 -3.138 1.00 1.00 H new ATOM 0 HG23 THR A 65 73.632 -7.582 -4.491 1.00 1.00 H new ATOM 960 N VAL A 66 69.145 -8.231 -3.370 1.00 1.00 N ATOM 961 CA VAL A 66 68.352 -9.325 -2.742 1.00 1.00 C ATOM 962 C VAL A 66 68.182 -8.997 -1.257 1.00 1.00 C ATOM 963 O VAL A 66 67.096 -9.046 -0.715 1.00 1.00 O ATOM 964 CB VAL A 66 69.076 -10.668 -2.902 1.00 1.00 C ATOM 965 CG1 VAL A 66 68.092 -11.812 -2.650 1.00 1.00 C ATOM 966 CG2 VAL A 66 69.633 -10.779 -4.323 1.00 1.00 C ATOM 0 H VAL A 66 68.624 -7.646 -4.023 1.00 1.00 H new ATOM 0 HA VAL A 66 67.379 -9.405 -3.227 1.00 1.00 H new ATOM 0 HB VAL A 66 69.894 -10.728 -2.184 1.00 1.00 H new ATOM 0 HG11 VAL A 66 68.607 -12.766 -2.764 1.00 1.00 H new ATOM 0 HG12 VAL A 66 67.693 -11.733 -1.639 1.00 1.00 H new ATOM 0 HG13 VAL A 66 67.274 -11.753 -3.368 1.00 1.00 H new ATOM 0 HG21 VAL A 66 70.148 -11.733 -4.439 1.00 1.00 H new ATOM 0 HG22 VAL A 66 68.814 -10.719 -5.040 1.00 1.00 H new ATOM 0 HG23 VAL A 66 70.334 -9.964 -4.504 1.00 1.00 H new ATOM 976 N ILE A 67 69.257 -8.644 -0.608 1.00 1.00 N ATOM 977 CA ILE A 67 69.200 -8.283 0.837 1.00 1.00 C ATOM 978 C ILE A 67 70.091 -7.060 1.072 1.00 1.00 C ATOM 979 O ILE A 67 71.273 -7.190 1.321 1.00 1.00 O ATOM 980 CB ILE A 67 69.704 -9.455 1.683 1.00 1.00 C ATOM 981 CG1 ILE A 67 68.700 -10.607 1.606 1.00 1.00 C ATOM 982 CG2 ILE A 67 69.854 -9.008 3.138 1.00 1.00 C ATOM 983 CD1 ILE A 67 69.305 -11.857 2.247 1.00 1.00 C ATOM 0 H ILE A 67 70.187 -8.590 -1.024 1.00 1.00 H new ATOM 0 HA ILE A 67 68.173 -8.057 1.122 1.00 1.00 H new ATOM 0 HB ILE A 67 70.670 -9.787 1.304 1.00 1.00 H new ATOM 0 HG12 ILE A 67 67.777 -10.334 2.118 1.00 1.00 H new ATOM 0 HG13 ILE A 67 68.441 -10.808 0.567 1.00 1.00 H new ATOM 0 HG21 ILE A 67 70.213 -9.843 3.740 1.00 1.00 H new ATOM 0 HG22 ILE A 67 70.568 -8.187 3.194 1.00 1.00 H new ATOM 0 HG23 ILE A 67 68.888 -8.676 3.518 1.00 1.00 H new ATOM 0 HD11 ILE A 67 68.589 -12.677 2.192 1.00 1.00 H new ATOM 0 HD12 ILE A 67 70.216 -12.134 1.716 1.00 1.00 H new ATOM 0 HD13 ILE A 67 69.542 -11.652 3.291 1.00 1.00 H new ATOM 995 N CYS A 68 69.553 -5.877 0.988 1.00 1.00 N ATOM 996 CA CYS A 68 70.401 -4.672 1.204 1.00 1.00 C ATOM 997 C CYS A 68 70.846 -4.621 2.671 1.00 1.00 C ATOM 998 O CYS A 68 70.031 -4.675 3.570 1.00 1.00 O ATOM 999 CB CYS A 68 69.594 -3.413 0.864 1.00 1.00 C ATOM 1000 SG CYS A 68 70.452 -2.475 -0.425 1.00 1.00 S ATOM 0 H CYS A 68 68.572 -5.692 0.781 1.00 1.00 H new ATOM 0 HA CYS A 68 71.280 -4.721 0.561 1.00 1.00 H new ATOM 0 HB2 CYS A 68 68.596 -3.689 0.524 1.00 1.00 H new ATOM 0 HB3 CYS A 68 69.469 -2.797 1.754 1.00 1.00 H new ATOM 0 HG CYS A 68 69.767 -1.409 -0.715 1.00 1.00 H new ATOM 1005 N PRO A 69 72.132 -4.523 2.928 1.00 1.00 N ATOM 1006 CA PRO A 69 72.655 -4.473 4.324 1.00 1.00 C ATOM 1007 C PRO A 69 72.035 -3.325 5.128 1.00 1.00 C ATOM 1008 O PRO A 69 72.313 -3.154 6.298 1.00 1.00 O ATOM 1009 CB PRO A 69 74.173 -4.276 4.166 1.00 1.00 C ATOM 1010 CG PRO A 69 74.391 -3.888 2.738 1.00 1.00 C ATOM 1011 CD PRO A 69 73.213 -4.445 1.936 1.00 1.00 C ATOM 0 HA PRO A 69 72.407 -5.379 4.876 1.00 1.00 H new ATOM 0 HB2 PRO A 69 74.539 -3.502 4.841 1.00 1.00 H new ATOM 0 HB3 PRO A 69 74.713 -5.191 4.409 1.00 1.00 H new ATOM 0 HG2 PRO A 69 74.447 -2.804 2.638 1.00 1.00 H new ATOM 0 HG3 PRO A 69 75.334 -4.292 2.369 1.00 1.00 H new ATOM 0 HD2 PRO A 69 72.949 -3.792 1.104 1.00 1.00 H new ATOM 0 HD3 PRO A 69 73.442 -5.423 1.513 1.00 1.00 H new ATOM 1019 N TRP A 70 71.187 -2.545 4.512 1.00 1.00 N ATOM 1020 CA TRP A 70 70.544 -1.421 5.249 1.00 1.00 C ATOM 1021 C TRP A 70 69.759 -1.998 6.428 1.00 1.00 C ATOM 1022 O TRP A 70 69.550 -1.347 7.432 1.00 1.00 O ATOM 1023 CB TRP A 70 69.594 -0.669 4.305 1.00 1.00 C ATOM 1024 CG TRP A 70 68.578 0.078 5.107 1.00 1.00 C ATOM 1025 CD1 TRP A 70 68.843 0.797 6.222 1.00 1.00 C ATOM 1026 CD2 TRP A 70 67.142 0.193 4.879 1.00 1.00 C ATOM 1027 NE1 TRP A 70 67.665 1.346 6.693 1.00 1.00 N ATOM 1028 CE2 TRP A 70 66.588 1.003 5.900 1.00 1.00 C ATOM 1029 CE3 TRP A 70 66.277 -0.320 3.897 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 65.222 1.292 5.942 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 64.905 -0.032 3.937 1.00 1.00 C ATOM 1032 CH2 TRP A 70 64.378 0.772 4.956 1.00 1.00 C ATOM 0 H TRP A 70 70.913 -2.638 3.534 1.00 1.00 H new ATOM 0 HA TRP A 70 71.301 -0.727 5.615 1.00 1.00 H new ATOM 0 HB2 TRP A 70 70.159 0.023 3.680 1.00 1.00 H new ATOM 0 HB3 TRP A 70 69.098 -1.372 3.636 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.817 0.922 6.671 1.00 1.00 H new ATOM 0 HE1 TRP A 70 67.599 1.933 7.525 1.00 1.00 H new ATOM 0 HE3 TRP A 70 66.672 -0.940 3.106 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 64.821 1.912 6.730 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 64.250 -0.433 3.177 1.00 1.00 H new ATOM 0 HH2 TRP A 70 63.321 0.990 4.980 1.00 1.00 H new ATOM 1043 N GLU A 71 69.329 -3.223 6.310 1.00 1.00 N ATOM 1044 CA GLU A 71 68.562 -3.856 7.416 1.00 1.00 C ATOM 1045 C GLU A 71 69.523 -4.238 8.545 1.00 1.00 C ATOM 1046 O GLU A 71 69.439 -3.726 9.644 1.00 1.00 O ATOM 1047 CB GLU A 71 67.860 -5.109 6.884 1.00 1.00 C ATOM 1048 CG GLU A 71 66.589 -4.703 6.136 1.00 1.00 C ATOM 1049 CD GLU A 71 65.489 -4.363 7.144 1.00 1.00 C ATOM 1050 OE1 GLU A 71 65.126 -5.238 7.912 1.00 1.00 O ATOM 1051 OE2 GLU A 71 65.028 -3.234 7.130 1.00 1.00 O ATOM 0 H GLU A 71 69.477 -3.814 5.492 1.00 1.00 H new ATOM 0 HA GLU A 71 67.818 -3.158 7.800 1.00 1.00 H new ATOM 0 HB2 GLU A 71 68.527 -5.657 6.219 1.00 1.00 H new ATOM 0 HB3 GLU A 71 67.612 -5.777 7.708 1.00 1.00 H new ATOM 0 HG2 GLU A 71 66.790 -3.843 5.497 1.00 1.00 H new ATOM 0 HG3 GLU A 71 66.262 -5.514 5.485 1.00 1.00 H new ATOM 1058 N ALA A 72 70.440 -5.131 8.283 1.00 1.00 N ATOM 1059 CA ALA A 72 71.407 -5.539 9.342 1.00 1.00 C ATOM 1060 C ALA A 72 72.478 -4.456 9.501 1.00 1.00 C ATOM 1061 O ALA A 72 73.520 -4.679 10.084 1.00 1.00 O ATOM 1062 CB ALA A 72 72.070 -6.859 8.945 1.00 1.00 C ATOM 0 H ALA A 72 70.561 -5.595 7.383 1.00 1.00 H new ATOM 0 HA ALA A 72 70.879 -5.668 10.287 1.00 1.00 H new ATOM 0 HB1 ALA A 72 72.777 -7.158 9.719 1.00 1.00 H new ATOM 0 HB2 ALA A 72 71.308 -7.630 8.833 1.00 1.00 H new ATOM 0 HB3 ALA A 72 72.598 -6.731 8.000 1.00 1.00 H new ATOM 1068 N CYS A 73 72.228 -3.284 8.984 1.00 1.00 N ATOM 1069 CA CYS A 73 73.227 -2.183 9.101 1.00 1.00 C ATOM 1070 C CYS A 73 73.169 -1.593 10.512 1.00 1.00 C ATOM 1071 O CYS A 73 74.013 -0.810 10.902 1.00 1.00 O ATOM 1072 CB CYS A 73 72.905 -1.100 8.064 1.00 1.00 C ATOM 1073 SG CYS A 73 73.376 0.523 8.712 1.00 1.00 S ATOM 0 H CYS A 73 71.373 -3.041 8.484 1.00 1.00 H new ATOM 0 HA CYS A 73 74.230 -2.569 8.918 1.00 1.00 H new ATOM 0 HB2 CYS A 73 73.440 -1.301 7.136 1.00 1.00 H new ATOM 0 HB3 CYS A 73 71.841 -1.113 7.828 1.00 1.00 H new ATOM 0 HG CYS A 73 74.115 0.370 9.771 1.00 1.00 H new ATOM 1078 N ASN A 74 72.181 -1.967 11.282 1.00 1.00 N ATOM 1079 CA ASN A 74 72.063 -1.434 12.672 1.00 1.00 C ATOM 1080 C ASN A 74 72.367 0.067 12.679 1.00 1.00 C ATOM 1081 O ASN A 74 73.115 0.554 13.504 1.00 1.00 O ATOM 1082 CB ASN A 74 73.050 -2.166 13.589 1.00 1.00 C ATOM 1083 CG ASN A 74 74.480 -1.752 13.237 1.00 1.00 C ATOM 1084 OD1 ASN A 74 75.008 -0.811 13.796 1.00 1.00 O ATOM 1085 ND2 ASN A 74 75.135 -2.421 12.327 1.00 1.00 N ATOM 0 H ASN A 74 71.448 -2.621 11.007 1.00 1.00 H new ATOM 0 HA ASN A 74 71.047 -1.595 13.034 1.00 1.00 H new ATOM 0 HB2 ASN A 74 72.838 -1.929 14.632 1.00 1.00 H new ATOM 0 HB3 ASN A 74 72.935 -3.244 13.478 1.00 1.00 H new ATOM 0 HD21 ASN A 74 76.089 -2.154 12.086 1.00 1.00 H new ATOM 0 HD22 ASN A 74 74.692 -3.211 11.857 1.00 1.00 H new ATOM 1092 N HIS A 75 71.793 0.802 11.767 1.00 1.00 N ATOM 1093 CA HIS A 75 72.049 2.269 11.721 1.00 1.00 C ATOM 1094 C HIS A 75 73.538 2.517 11.465 1.00 1.00 C ATOM 1095 O HIS A 75 74.388 2.066 12.207 1.00 1.00 O ATOM 1096 CB HIS A 75 71.645 2.899 13.058 1.00 1.00 C ATOM 1097 CG HIS A 75 70.425 2.201 13.592 1.00 1.00 C ATOM 1098 ND1 HIS A 75 69.141 2.555 13.203 1.00 1.00 N ATOM 1099 CD2 HIS A 75 70.275 1.167 14.485 1.00 1.00 C ATOM 1100 CE1 HIS A 75 68.282 1.749 13.853 1.00 1.00 C ATOM 1101 NE2 HIS A 75 68.922 0.887 14.645 1.00 1.00 N ATOM 0 H HIS A 75 71.157 0.450 11.051 1.00 1.00 H new ATOM 0 HA HIS A 75 71.464 2.718 10.918 1.00 1.00 H new ATOM 0 HB2 HIS A 75 72.465 2.819 13.772 1.00 1.00 H new ATOM 0 HB3 HIS A 75 71.440 3.961 12.925 1.00 1.00 H new ATOM 0 HD2 HIS A 75 71.082 0.652 14.985 1.00 1.00 H new ATOM 0 HE1 HIS A 75 67.208 1.794 13.747 1.00 1.00 H new ATOM 0 HE2 HIS A 75 68.506 0.172 15.243 1.00 1.00 H new ATOM 1110 N CYS A 76 73.861 3.229 10.420 1.00 1.00 N ATOM 1111 CA CYS A 76 75.295 3.499 10.119 1.00 1.00 C ATOM 1112 C CYS A 76 75.917 4.294 11.270 1.00 1.00 C ATOM 1113 O CYS A 76 77.121 4.329 11.433 1.00 1.00 O ATOM 1114 CB CYS A 76 75.402 4.303 8.819 1.00 1.00 C ATOM 1115 SG CYS A 76 75.185 6.064 9.177 1.00 1.00 S ATOM 0 H CYS A 76 73.195 3.635 9.763 1.00 1.00 H new ATOM 0 HA CYS A 76 75.827 2.555 10.004 1.00 1.00 H new ATOM 0 HB2 CYS A 76 76.372 4.133 8.353 1.00 1.00 H new ATOM 0 HB3 CYS A 76 74.645 3.969 8.110 1.00 1.00 H new ATOM 0 HG CYS A 76 75.278 6.746 8.074 1.00 1.00 H new ATOM 1120 N GLU A 77 75.107 4.932 12.070 1.00 1.00 N ATOM 1121 CA GLU A 77 75.654 5.723 13.208 1.00 1.00 C ATOM 1122 C GLU A 77 76.326 4.781 14.210 1.00 1.00 C ATOM 1123 O GLU A 77 77.406 5.047 14.699 1.00 1.00 O ATOM 1124 CB GLU A 77 74.515 6.474 13.902 1.00 1.00 C ATOM 1125 CG GLU A 77 73.951 7.536 12.956 1.00 1.00 C ATOM 1126 CD GLU A 77 74.930 8.708 12.861 1.00 1.00 C ATOM 1127 OE1 GLU A 77 75.805 8.656 12.013 1.00 1.00 O ATOM 1128 OE2 GLU A 77 74.787 9.637 13.639 1.00 1.00 O ATOM 0 H GLU A 77 74.091 4.940 11.985 1.00 1.00 H new ATOM 0 HA GLU A 77 76.387 6.438 12.833 1.00 1.00 H new ATOM 0 HB2 GLU A 77 73.729 5.776 14.192 1.00 1.00 H new ATOM 0 HB3 GLU A 77 74.879 6.943 14.816 1.00 1.00 H new ATOM 0 HG2 GLU A 77 73.785 7.107 11.968 1.00 1.00 H new ATOM 0 HG3 GLU A 77 72.984 7.885 13.319 1.00 1.00 H new ATOM 1135 N LEU A 78 75.692 3.683 14.522 1.00 1.00 N ATOM 1136 CA LEU A 78 76.291 2.724 15.495 1.00 1.00 C ATOM 1137 C LEU A 78 77.144 1.696 14.748 1.00 1.00 C ATOM 1138 O LEU A 78 77.059 1.562 13.544 1.00 1.00 O ATOM 1139 CB LEU A 78 75.174 2.006 16.252 1.00 1.00 C ATOM 1140 CG LEU A 78 74.130 3.025 16.712 1.00 1.00 C ATOM 1141 CD1 LEU A 78 73.197 2.374 17.736 1.00 1.00 C ATOM 1142 CD2 LEU A 78 74.835 4.221 17.355 1.00 1.00 C ATOM 0 H LEU A 78 74.785 3.408 14.145 1.00 1.00 H new ATOM 0 HA LEU A 78 76.919 3.269 16.200 1.00 1.00 H new ATOM 0 HB2 LEU A 78 74.709 1.258 15.611 1.00 1.00 H new ATOM 0 HB3 LEU A 78 75.585 1.477 17.112 1.00 1.00 H new ATOM 0 HG LEU A 78 73.549 3.362 15.854 1.00 1.00 H new ATOM 0 HD11 LEU A 78 72.453 3.100 18.064 1.00 1.00 H new ATOM 0 HD12 LEU A 78 72.695 1.521 17.280 1.00 1.00 H new ATOM 0 HD13 LEU A 78 73.778 2.037 18.595 1.00 1.00 H new ATOM 0 HD21 LEU A 78 74.092 4.948 17.683 1.00 1.00 H new ATOM 0 HD22 LEU A 78 75.416 3.883 18.213 1.00 1.00 H new ATOM 0 HD23 LEU A 78 75.500 4.686 16.627 1.00 1.00 H new