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 73 CYS SG : rot -76:sc= 1.2 USER MOD Set 1.2: A 74 ASN : amide:sc= -0.548 K(o=0.65,f=-4.3!) USER MOD Set 2.1: A 62 THR OG1 : rot 84:sc= 1.83 USER MOD Set 2.2: A 65 THR OG1 : rot -49:sc= 0.958! USER MOD Single : A 60 CYS SG : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot -160:sc= -6.64! USER MOD Single : A 75 HIS : no HD1:sc= -0.295 K(o=-0.29,f=-2.4!) USER MOD Single : A 76 CYS SG : rot 27:sc= 0.714 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 67.888 11.777 -5.590 1.00 1.00 N ATOM 878 CA GLY A 59 69.055 11.742 -4.663 1.00 1.00 C ATOM 879 C GLY A 59 68.930 10.542 -3.723 1.00 1.00 C ATOM 880 O GLY A 59 68.004 9.761 -3.815 1.00 1.00 O ATOM 0 HA2 GLY A 59 69.982 11.675 -5.232 1.00 1.00 H new ATOM 0 HA3 GLY A 59 69.101 12.665 -4.086 1.00 1.00 H new ATOM 884 N CYS A 60 69.857 10.391 -2.817 1.00 1.00 N ATOM 885 CA CYS A 60 69.795 9.243 -1.869 1.00 1.00 C ATOM 886 C CYS A 60 70.588 9.585 -0.605 1.00 1.00 C ATOM 887 O CYS A 60 70.912 8.724 0.188 1.00 1.00 O ATOM 888 CB CYS A 60 70.399 8.002 -2.529 1.00 1.00 C ATOM 889 SG CYS A 60 72.181 8.237 -2.742 1.00 1.00 S ATOM 0 H CYS A 60 70.655 11.014 -2.692 1.00 1.00 H new ATOM 0 HA CYS A 60 68.756 9.044 -1.606 1.00 1.00 H new ATOM 0 HB2 CYS A 60 70.209 7.122 -1.915 1.00 1.00 H new ATOM 0 HB3 CYS A 60 69.927 7.825 -3.495 1.00 1.00 H new ATOM 0 HG CYS A 60 72.694 7.181 -3.301 1.00 1.00 H new ATOM 894 N GLY A 61 70.901 10.838 -0.412 1.00 1.00 N ATOM 895 CA GLY A 61 71.672 11.236 0.799 1.00 1.00 C ATOM 896 C GLY A 61 71.046 10.595 2.039 1.00 1.00 C ATOM 897 O GLY A 61 71.665 10.499 3.080 1.00 1.00 O ATOM 0 H GLY A 61 70.656 11.603 -1.041 1.00 1.00 H new ATOM 0 HA2 GLY A 61 72.711 10.922 0.700 1.00 1.00 H new ATOM 0 HA3 GLY A 61 71.675 12.321 0.900 1.00 1.00 H new ATOM 901 N THR A 62 69.823 10.152 1.935 1.00 1.00 N ATOM 902 CA THR A 62 69.158 9.516 3.107 1.00 1.00 C ATOM 903 C THR A 62 70.092 8.466 3.713 1.00 1.00 C ATOM 904 O THR A 62 70.094 7.319 3.314 1.00 1.00 O ATOM 905 CB THR A 62 67.859 8.845 2.655 1.00 1.00 C ATOM 906 OG1 THR A 62 68.129 7.990 1.554 1.00 1.00 O ATOM 907 CG2 THR A 62 66.848 9.914 2.238 1.00 1.00 C ATOM 0 H THR A 62 69.256 10.203 1.089 1.00 1.00 H new ATOM 0 HA THR A 62 68.932 10.276 3.854 1.00 1.00 H new ATOM 0 HB THR A 62 67.446 8.260 3.477 1.00 1.00 H new ATOM 0 HG1 THR A 62 68.439 7.121 1.883 1.00 1.00 H new ATOM 0 HG21 THR A 62 65.923 9.435 1.916 1.00 1.00 H new ATOM 0 HG22 THR A 62 66.642 10.569 3.084 1.00 1.00 H new ATOM 0 HG23 THR A 62 67.257 10.501 1.416 1.00 1.00 H new ATOM 915 N ASP A 63 70.886 8.851 4.674 1.00 1.00 N ATOM 916 CA ASP A 63 71.821 7.876 5.304 1.00 1.00 C ATOM 917 C ASP A 63 71.022 6.843 6.101 1.00 1.00 C ATOM 918 O ASP A 63 71.577 6.045 6.829 1.00 1.00 O ATOM 919 CB ASP A 63 72.774 8.617 6.243 1.00 1.00 C ATOM 920 CG ASP A 63 73.927 7.691 6.636 1.00 1.00 C ATOM 921 OD1 ASP A 63 73.724 6.864 7.510 1.00 1.00 O ATOM 922 OD2 ASP A 63 74.992 7.825 6.057 1.00 1.00 O ATOM 0 H ASP A 63 70.928 9.798 5.050 1.00 1.00 H new ATOM 0 HA ASP A 63 72.395 7.371 4.527 1.00 1.00 H new ATOM 0 HB2 ASP A 63 73.162 9.510 5.754 1.00 1.00 H new ATOM 0 HB3 ASP A 63 72.240 8.948 7.134 1.00 1.00 H new ATOM 927 N ILE A 64 69.722 6.852 5.970 1.00 1.00 N ATOM 928 CA ILE A 64 68.885 5.869 6.721 1.00 1.00 C ATOM 929 C ILE A 64 67.745 5.385 5.832 1.00 1.00 C ATOM 930 O ILE A 64 67.390 4.223 5.837 1.00 1.00 O ATOM 931 CB ILE A 64 68.278 6.537 7.955 1.00 1.00 C ATOM 932 CG1 ILE A 64 69.400 6.995 8.889 1.00 1.00 C ATOM 933 CG2 ILE A 64 67.381 5.538 8.688 1.00 1.00 C ATOM 934 CD1 ILE A 64 68.809 7.829 10.027 1.00 1.00 C ATOM 0 H ILE A 64 69.203 7.498 5.375 1.00 1.00 H new ATOM 0 HA ILE A 64 69.515 5.031 7.021 1.00 1.00 H new ATOM 0 HB ILE A 64 67.685 7.398 7.647 1.00 1.00 H new ATOM 0 HG12 ILE A 64 69.927 6.130 9.293 1.00 1.00 H new ATOM 0 HG13 ILE A 64 70.131 7.583 8.335 1.00 1.00 H new ATOM 0 HG21 ILE A 64 66.949 6.015 9.568 1.00 1.00 H new ATOM 0 HG22 ILE A 64 66.582 5.210 8.023 1.00 1.00 H new ATOM 0 HG23 ILE A 64 67.973 4.676 8.996 1.00 1.00 H new ATOM 0 HD11 ILE A 64 69.608 8.155 10.692 1.00 1.00 H new ATOM 0 HD12 ILE A 64 68.302 8.701 9.614 1.00 1.00 H new ATOM 0 HD13 ILE A 64 68.094 7.226 10.587 1.00 1.00 H new ATOM 946 N THR A 65 67.152 6.272 5.083 1.00 1.00 N ATOM 947 CA THR A 65 66.016 5.866 4.213 1.00 1.00 C ATOM 948 C THR A 65 65.051 5.027 5.048 1.00 1.00 C ATOM 949 O THR A 65 64.707 3.920 4.692 1.00 1.00 O ATOM 950 CB THR A 65 66.539 5.037 3.034 1.00 1.00 C ATOM 951 OG1 THR A 65 67.366 5.851 2.215 1.00 1.00 O ATOM 952 CG2 THR A 65 65.360 4.514 2.212 1.00 1.00 C ATOM 0 H THR A 65 67.405 7.259 5.036 1.00 1.00 H new ATOM 0 HA THR A 65 65.506 6.747 3.822 1.00 1.00 H new ATOM 0 HB THR A 65 67.118 4.194 3.411 1.00 1.00 H new ATOM 0 HG1 THR A 65 66.907 6.695 2.024 1.00 1.00 H new ATOM 0 HG21 THR A 65 65.733 3.925 1.374 1.00 1.00 H new ATOM 0 HG22 THR A 65 64.726 3.889 2.841 1.00 1.00 H new ATOM 0 HG23 THR A 65 64.779 5.355 1.834 1.00 1.00 H new ATOM 960 N VAL A 66 64.633 5.547 6.173 1.00 1.00 N ATOM 961 CA VAL A 66 63.711 4.784 7.060 1.00 1.00 C ATOM 962 C VAL A 66 64.451 3.555 7.586 1.00 1.00 C ATOM 963 O VAL A 66 64.735 3.441 8.761 1.00 1.00 O ATOM 964 CB VAL A 66 62.467 4.346 6.277 1.00 1.00 C ATOM 965 CG1 VAL A 66 61.364 3.940 7.256 1.00 1.00 C ATOM 966 CG2 VAL A 66 61.976 5.508 5.411 1.00 1.00 C ATOM 0 H VAL A 66 64.893 6.472 6.515 1.00 1.00 H new ATOM 0 HA VAL A 66 63.392 5.414 7.891 1.00 1.00 H new ATOM 0 HB VAL A 66 62.718 3.497 5.641 1.00 1.00 H new ATOM 0 HG11 VAL A 66 60.480 3.629 6.699 1.00 1.00 H new ATOM 0 HG12 VAL A 66 61.713 3.113 7.875 1.00 1.00 H new ATOM 0 HG13 VAL A 66 61.112 4.788 7.892 1.00 1.00 H new ATOM 0 HG21 VAL A 66 61.092 5.198 4.854 1.00 1.00 H new ATOM 0 HG22 VAL A 66 61.725 6.356 6.048 1.00 1.00 H new ATOM 0 HG23 VAL A 66 62.761 5.799 4.713 1.00 1.00 H new ATOM 976 N ILE A 67 64.779 2.642 6.713 1.00 1.00 N ATOM 977 CA ILE A 67 65.519 1.416 7.131 1.00 1.00 C ATOM 978 C ILE A 67 66.635 1.144 6.119 1.00 1.00 C ATOM 979 O ILE A 67 66.431 0.476 5.125 1.00 1.00 O ATOM 980 CB ILE A 67 64.559 0.223 7.168 1.00 1.00 C ATOM 981 CG1 ILE A 67 63.572 0.400 8.324 1.00 1.00 C ATOM 982 CG2 ILE A 67 65.355 -1.067 7.372 1.00 1.00 C ATOM 983 CD1 ILE A 67 64.337 0.437 9.648 1.00 1.00 C ATOM 0 H ILE A 67 64.564 2.693 5.717 1.00 1.00 H new ATOM 0 HA ILE A 67 65.945 1.562 8.124 1.00 1.00 H new ATOM 0 HB ILE A 67 64.012 0.167 6.227 1.00 1.00 H new ATOM 0 HG12 ILE A 67 63.005 1.322 8.194 1.00 1.00 H new ATOM 0 HG13 ILE A 67 62.853 -0.419 8.330 1.00 1.00 H new ATOM 0 HG21 ILE A 67 64.672 -1.916 7.398 1.00 1.00 H new ATOM 0 HG22 ILE A 67 66.060 -1.194 6.550 1.00 1.00 H new ATOM 0 HG23 ILE A 67 65.902 -1.012 8.313 1.00 1.00 H new ATOM 0 HD11 ILE A 67 63.634 0.563 10.471 1.00 1.00 H new ATOM 0 HD12 ILE A 67 64.884 -0.497 9.778 1.00 1.00 H new ATOM 0 HD13 ILE A 67 65.039 1.271 9.639 1.00 1.00 H new ATOM 995 N CYS A 68 67.810 1.654 6.358 1.00 1.00 N ATOM 996 CA CYS A 68 68.926 1.418 5.399 1.00 1.00 C ATOM 997 C CYS A 68 69.436 -0.017 5.559 1.00 1.00 C ATOM 998 O CYS A 68 69.279 -0.627 6.599 1.00 1.00 O ATOM 999 CB CYS A 68 70.064 2.405 5.683 1.00 1.00 C ATOM 1000 SG CYS A 68 69.891 3.850 4.607 1.00 1.00 S ATOM 0 H CYS A 68 68.046 2.222 7.172 1.00 1.00 H new ATOM 0 HA CYS A 68 68.569 1.565 4.380 1.00 1.00 H new ATOM 0 HB2 CYS A 68 70.041 2.712 6.729 1.00 1.00 H new ATOM 0 HB3 CYS A 68 71.028 1.925 5.513 1.00 1.00 H new ATOM 0 HG CYS A 68 71.030 4.471 4.528 1.00 1.00 H new ATOM 1005 N PRO A 69 70.042 -0.555 4.532 1.00 1.00 N ATOM 1006 CA PRO A 69 70.583 -1.947 4.555 1.00 1.00 C ATOM 1007 C PRO A 69 71.756 -2.096 5.529 1.00 1.00 C ATOM 1008 O PRO A 69 72.243 -3.183 5.765 1.00 1.00 O ATOM 1009 CB PRO A 69 71.045 -2.189 3.111 1.00 1.00 C ATOM 1010 CG PRO A 69 71.261 -0.831 2.530 1.00 1.00 C ATOM 1011 CD PRO A 69 70.281 0.106 3.239 1.00 1.00 C ATOM 0 HA PRO A 69 69.836 -2.665 4.894 1.00 1.00 H new ATOM 0 HB2 PRO A 69 71.962 -2.777 3.086 1.00 1.00 H new ATOM 0 HB3 PRO A 69 70.295 -2.743 2.546 1.00 1.00 H new ATOM 0 HG2 PRO A 69 72.289 -0.503 2.682 1.00 1.00 H new ATOM 0 HG3 PRO A 69 71.083 -0.836 1.455 1.00 1.00 H new ATOM 0 HD2 PRO A 69 70.703 1.102 3.370 1.00 1.00 H new ATOM 0 HD3 PRO A 69 69.357 0.223 2.672 1.00 1.00 H new ATOM 1019 N TRP A 70 72.213 -1.014 6.097 1.00 1.00 N ATOM 1020 CA TRP A 70 73.352 -1.104 7.053 1.00 1.00 C ATOM 1021 C TRP A 70 72.962 -2.009 8.225 1.00 1.00 C ATOM 1022 O TRP A 70 73.801 -2.445 8.988 1.00 1.00 O ATOM 1023 CB TRP A 70 73.693 0.295 7.576 1.00 1.00 C ATOM 1024 CG TRP A 70 74.650 0.181 8.719 1.00 1.00 C ATOM 1025 CD1 TRP A 70 75.742 -0.617 8.742 1.00 1.00 C ATOM 1026 CD2 TRP A 70 74.620 0.871 10.003 1.00 1.00 C ATOM 1027 NE1 TRP A 70 76.385 -0.462 9.956 1.00 1.00 N ATOM 1028 CE2 TRP A 70 75.733 0.444 10.768 1.00 1.00 C ATOM 1029 CE3 TRP A 70 73.747 1.814 10.572 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 75.969 0.938 12.054 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 73.981 2.312 11.863 1.00 1.00 C ATOM 1032 CH2 TRP A 70 75.088 1.876 12.602 1.00 1.00 C ATOM 0 H TRP A 70 71.848 -0.074 5.941 1.00 1.00 H new ATOM 0 HA TRP A 70 74.222 -1.522 6.545 1.00 1.00 H new ATOM 0 HB2 TRP A 70 74.132 0.896 6.779 1.00 1.00 H new ATOM 0 HB3 TRP A 70 72.785 0.806 7.897 1.00 1.00 H new ATOM 0 HD1 TRP A 70 76.060 -1.269 7.942 1.00 1.00 H new ATOM 0 HE1 TRP A 70 77.237 -0.957 10.219 1.00 1.00 H new ATOM 0 HE3 TRP A 70 72.890 2.158 10.012 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 76.824 0.598 12.620 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 73.303 3.036 12.290 1.00 1.00 H new ATOM 0 HH2 TRP A 70 75.261 2.264 13.595 1.00 1.00 H new ATOM 1043 N GLU A 71 71.695 -2.294 8.371 1.00 1.00 N ATOM 1044 CA GLU A 71 71.242 -3.171 9.492 1.00 1.00 C ATOM 1045 C GLU A 71 70.480 -4.370 8.923 1.00 1.00 C ATOM 1046 O GLU A 71 70.523 -5.457 9.463 1.00 1.00 O ATOM 1047 CB GLU A 71 70.319 -2.374 10.418 1.00 1.00 C ATOM 1048 CG GLU A 71 71.157 -1.448 11.302 1.00 1.00 C ATOM 1049 CD GLU A 71 70.241 -0.704 12.275 1.00 1.00 C ATOM 1050 OE1 GLU A 71 69.447 0.099 11.814 1.00 1.00 O ATOM 1051 OE2 GLU A 71 70.349 -0.950 13.465 1.00 1.00 O ATOM 0 H GLU A 71 70.951 -1.956 7.760 1.00 1.00 H new ATOM 0 HA GLU A 71 72.107 -3.523 10.054 1.00 1.00 H new ATOM 0 HB2 GLU A 71 69.612 -1.790 9.829 1.00 1.00 H new ATOM 0 HB3 GLU A 71 69.733 -3.053 11.037 1.00 1.00 H new ATOM 0 HG2 GLU A 71 71.898 -2.027 11.854 1.00 1.00 H new ATOM 0 HG3 GLU A 71 71.704 -0.736 10.685 1.00 1.00 H new ATOM 1058 N ALA A 72 69.782 -4.180 7.837 1.00 1.00 N ATOM 1059 CA ALA A 72 69.017 -5.309 7.235 1.00 1.00 C ATOM 1060 C ALA A 72 69.976 -6.235 6.482 1.00 1.00 C ATOM 1061 O ALA A 72 69.777 -7.432 6.421 1.00 1.00 O ATOM 1062 CB ALA A 72 67.971 -4.756 6.265 1.00 1.00 C ATOM 0 H ALA A 72 69.708 -3.292 7.340 1.00 1.00 H new ATOM 0 HA ALA A 72 68.518 -5.871 8.025 1.00 1.00 H new ATOM 0 HB1 ALA A 72 67.411 -5.581 5.824 1.00 1.00 H new ATOM 0 HB2 ALA A 72 67.287 -4.100 6.803 1.00 1.00 H new ATOM 0 HB3 ALA A 72 68.469 -4.193 5.476 1.00 1.00 H new ATOM 1068 N CYS A 73 71.013 -5.691 5.907 1.00 1.00 N ATOM 1069 CA CYS A 73 71.980 -6.542 5.157 1.00 1.00 C ATOM 1070 C CYS A 73 72.925 -7.230 6.145 1.00 1.00 C ATOM 1071 O CYS A 73 73.242 -8.395 6.007 1.00 1.00 O ATOM 1072 CB CYS A 73 72.791 -5.669 4.197 1.00 1.00 C ATOM 1073 SG CYS A 73 73.907 -6.713 3.226 1.00 1.00 S ATOM 0 H CYS A 73 71.233 -4.695 5.924 1.00 1.00 H new ATOM 0 HA CYS A 73 71.436 -7.296 4.589 1.00 1.00 H new ATOM 0 HB2 CYS A 73 72.122 -5.120 3.535 1.00 1.00 H new ATOM 0 HB3 CYS A 73 73.363 -4.929 4.757 1.00 1.00 H new ATOM 0 HG CYS A 73 74.917 -7.071 3.962 1.00 1.00 H new ATOM 1078 N ASN A 74 73.376 -6.519 7.142 1.00 1.00 N ATOM 1079 CA ASN A 74 74.298 -7.131 8.139 1.00 1.00 C ATOM 1080 C ASN A 74 74.677 -6.084 9.190 1.00 1.00 C ATOM 1081 O ASN A 74 74.070 -5.035 9.279 1.00 1.00 O ATOM 1082 CB ASN A 74 75.562 -7.629 7.430 1.00 1.00 C ATOM 1083 CG ASN A 74 75.970 -6.625 6.350 1.00 1.00 C ATOM 1084 OD1 ASN A 74 76.080 -6.973 5.191 1.00 1.00 O ATOM 1085 ND2 ASN A 74 76.202 -5.385 6.683 1.00 1.00 N ATOM 0 H ASN A 74 73.145 -5.540 7.309 1.00 1.00 H new ATOM 0 HA ASN A 74 73.803 -7.971 8.626 1.00 1.00 H new ATOM 0 HB2 ASN A 74 76.371 -7.753 8.150 1.00 1.00 H new ATOM 0 HB3 ASN A 74 75.380 -8.606 6.983 1.00 1.00 H new ATOM 0 HD21 ASN A 74 76.476 -4.708 5.971 1.00 1.00 H new ATOM 0 HD22 ASN A 74 76.110 -5.092 7.656 1.00 1.00 H new ATOM 1092 N HIS A 75 75.676 -6.363 9.985 1.00 1.00 N ATOM 1093 CA HIS A 75 76.102 -5.390 11.034 1.00 1.00 C ATOM 1094 C HIS A 75 77.589 -5.073 10.857 1.00 1.00 C ATOM 1095 O HIS A 75 78.414 -5.959 10.755 1.00 1.00 O ATOM 1096 CB HIS A 75 75.874 -6.003 12.417 1.00 1.00 C ATOM 1097 CG HIS A 75 76.748 -7.217 12.578 1.00 1.00 C ATOM 1098 ND1 HIS A 75 76.542 -8.378 11.849 1.00 1.00 N ATOM 1099 CD2 HIS A 75 77.834 -7.465 13.382 1.00 1.00 C ATOM 1100 CE1 HIS A 75 77.481 -9.265 12.222 1.00 1.00 C ATOM 1101 NE2 HIS A 75 78.293 -8.759 13.153 1.00 1.00 N ATOM 0 H HIS A 75 76.218 -7.227 9.953 1.00 1.00 H new ATOM 0 HA HIS A 75 75.520 -4.473 10.941 1.00 1.00 H new ATOM 0 HB2 HIS A 75 76.102 -5.272 13.193 1.00 1.00 H new ATOM 0 HB3 HIS A 75 74.826 -6.278 12.536 1.00 1.00 H new ATOM 0 HD2 HIS A 75 78.265 -6.765 14.083 1.00 1.00 H new ATOM 0 HE1 HIS A 75 77.568 -10.263 11.819 1.00 1.00 H new ATOM 0 HE2 HIS A 75 79.083 -9.223 13.602 1.00 1.00 H new ATOM 1110 N CYS A 76 77.937 -3.816 10.819 1.00 1.00 N ATOM 1111 CA CYS A 76 79.371 -3.447 10.648 1.00 1.00 C ATOM 1112 C CYS A 76 79.594 -2.020 11.152 1.00 1.00 C ATOM 1113 O CYS A 76 78.933 -1.091 10.731 1.00 1.00 O ATOM 1114 CB CYS A 76 79.746 -3.532 9.166 1.00 1.00 C ATOM 1115 SG CYS A 76 78.992 -2.151 8.272 1.00 1.00 S ATOM 0 H CYS A 76 77.292 -3.030 10.899 1.00 1.00 H new ATOM 0 HA CYS A 76 79.995 -4.134 11.220 1.00 1.00 H new ATOM 0 HB2 CYS A 76 80.830 -3.504 9.052 1.00 1.00 H new ATOM 0 HB3 CYS A 76 79.405 -4.479 8.748 1.00 1.00 H new ATOM 0 HG CYS A 76 78.826 -1.148 9.083 1.00 1.00 H new ATOM 1120 N GLU A 77 80.522 -1.837 12.052 1.00 1.00 N ATOM 1121 CA GLU A 77 80.787 -0.470 12.580 1.00 1.00 C ATOM 1122 C GLU A 77 81.479 0.365 11.501 1.00 1.00 C ATOM 1123 O GLU A 77 81.172 0.261 10.330 1.00 1.00 O ATOM 1124 CB GLU A 77 81.690 -0.563 13.813 1.00 1.00 C ATOM 1125 CG GLU A 77 81.079 -1.537 14.823 1.00 1.00 C ATOM 1126 CD GLU A 77 81.365 -2.974 14.384 1.00 1.00 C ATOM 1127 OE1 GLU A 77 82.523 -3.358 14.398 1.00 1.00 O ATOM 1128 OE2 GLU A 77 80.421 -3.667 14.041 1.00 1.00 O ATOM 0 H GLU A 77 81.107 -2.575 12.444 1.00 1.00 H new ATOM 0 HA GLU A 77 79.845 0.002 12.858 1.00 1.00 H new ATOM 0 HB2 GLU A 77 82.685 -0.900 13.523 1.00 1.00 H new ATOM 0 HB3 GLU A 77 81.807 0.421 14.266 1.00 1.00 H new ATOM 0 HG2 GLU A 77 81.496 -1.359 15.814 1.00 1.00 H new ATOM 0 HG3 GLU A 77 80.004 -1.375 14.896 1.00 1.00 H new ATOM 1135 N LEU A 78 82.413 1.192 11.885 1.00 1.00 N ATOM 1136 CA LEU A 78 83.123 2.031 10.879 1.00 1.00 C ATOM 1137 C LEU A 78 84.141 1.169 10.127 1.00 1.00 C ATOM 1138 O LEU A 78 85.335 1.305 10.307 1.00 1.00 O ATOM 1139 CB LEU A 78 83.849 3.176 11.591 1.00 1.00 C ATOM 1140 CG LEU A 78 82.845 4.273 11.949 1.00 1.00 C ATOM 1141 CD1 LEU A 78 81.798 3.713 12.914 1.00 1.00 C ATOM 1142 CD2 LEU A 78 83.580 5.437 12.617 1.00 1.00 C ATOM 0 H LEU A 78 82.715 1.323 12.851 1.00 1.00 H new ATOM 0 HA LEU A 78 82.402 2.443 10.173 1.00 1.00 H new ATOM 0 HB2 LEU A 78 84.337 2.806 12.493 1.00 1.00 H new ATOM 0 HB3 LEU A 78 84.631 3.580 10.948 1.00 1.00 H new ATOM 0 HG LEU A 78 82.353 4.624 11.042 1.00 1.00 H new ATOM 0 HD11 LEU A 78 81.083 4.495 13.169 1.00 1.00 H new ATOM 0 HD12 LEU A 78 81.274 2.883 12.441 1.00 1.00 H new ATOM 0 HD13 LEU A 78 82.290 3.362 13.821 1.00 1.00 H new ATOM 0 HD21 LEU A 78 82.866 6.220 12.873 1.00 1.00 H new ATOM 0 HD22 LEU A 78 84.072 5.084 13.524 1.00 1.00 H new ATOM 0 HD23 LEU A 78 84.327 5.837 11.931 1.00 1.00 H new