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 Single : A 60 CYS SG : rot 180:sc= -0.559 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.597 USER MOD Single : A 65 THR OG1 : rot 4:sc= 0.572 USER MOD Single : A 68 CYS SG : rot 180:sc= -0.976 USER MOD Single : A 73 CYS SG : rot 180:sc= 0.234 USER MOD Single : A 74 ASN : amide:sc= -1.9 K(o=-1.9,f=-2.6) USER MOD Single : A 75 HIS : no HD1:sc= -1.12! C(o=-1.1!,f=-0.99!) USER MOD Single : A 76 CYS SG : rot 68:sc= 0.475 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 75.404 6.860 4.529 1.00 1.00 N ATOM 878 CA GLY A 59 74.393 7.596 3.719 1.00 1.00 C ATOM 879 C GLY A 59 73.519 8.456 4.633 1.00 1.00 C ATOM 880 O GLY A 59 73.871 8.739 5.760 1.00 1.00 O ATOM 0 HA2 GLY A 59 74.893 8.225 2.982 1.00 1.00 H new ATOM 0 HA3 GLY A 59 73.773 6.890 3.167 1.00 1.00 H new ATOM 884 N CYS A 60 72.380 8.876 4.147 1.00 1.00 N ATOM 885 CA CYS A 60 71.473 9.722 4.973 1.00 1.00 C ATOM 886 C CYS A 60 70.029 9.252 4.782 1.00 1.00 C ATOM 887 O CYS A 60 69.125 10.045 4.608 1.00 1.00 O ATOM 888 CB CYS A 60 71.596 11.182 4.531 1.00 1.00 C ATOM 889 SG CYS A 60 73.344 11.643 4.450 1.00 1.00 S ATOM 0 H CYS A 60 72.039 8.667 3.209 1.00 1.00 H new ATOM 0 HA CYS A 60 71.749 9.636 6.024 1.00 1.00 H new ATOM 0 HB2 CYS A 60 71.127 11.319 3.556 1.00 1.00 H new ATOM 0 HB3 CYS A 60 71.070 11.831 5.231 1.00 1.00 H new ATOM 0 HG CYS A 60 73.449 12.883 4.073 1.00 1.00 H new ATOM 894 N GLY A 61 69.809 7.964 4.809 1.00 1.00 N ATOM 895 CA GLY A 61 68.426 7.431 4.626 1.00 1.00 C ATOM 896 C GLY A 61 68.264 6.917 3.195 1.00 1.00 C ATOM 897 O GLY A 61 67.352 6.172 2.892 1.00 1.00 O ATOM 0 H GLY A 61 70.529 7.256 4.950 1.00 1.00 H new ATOM 0 HA2 GLY A 61 68.238 6.626 5.337 1.00 1.00 H new ATOM 0 HA3 GLY A 61 67.694 8.213 4.828 1.00 1.00 H new ATOM 901 N THR A 62 69.142 7.307 2.310 1.00 1.00 N ATOM 902 CA THR A 62 69.040 6.841 0.896 1.00 1.00 C ATOM 903 C THR A 62 69.870 5.571 0.716 1.00 1.00 C ATOM 904 O THR A 62 69.446 4.629 0.078 1.00 1.00 O ATOM 905 CB THR A 62 69.572 7.927 -0.040 1.00 1.00 C ATOM 906 OG1 THR A 62 70.094 7.323 -1.214 1.00 1.00 O ATOM 907 CG2 THR A 62 70.677 8.716 0.665 1.00 1.00 C ATOM 0 H THR A 62 69.927 7.929 2.505 1.00 1.00 H new ATOM 0 HA THR A 62 67.997 6.633 0.659 1.00 1.00 H new ATOM 0 HB THR A 62 68.761 8.604 -0.309 1.00 1.00 H new ATOM 0 HG1 THR A 62 70.434 8.018 -1.816 1.00 1.00 H new ATOM 0 HG21 THR A 62 71.055 9.489 -0.004 1.00 1.00 H new ATOM 0 HG22 THR A 62 70.275 9.180 1.566 1.00 1.00 H new ATOM 0 HG23 THR A 62 71.489 8.042 0.936 1.00 1.00 H new ATOM 915 N ASP A 63 71.052 5.538 1.270 1.00 1.00 N ATOM 916 CA ASP A 63 71.904 4.326 1.126 1.00 1.00 C ATOM 917 C ASP A 63 71.255 3.167 1.882 1.00 1.00 C ATOM 918 O ASP A 63 71.805 2.644 2.830 1.00 1.00 O ATOM 919 CB ASP A 63 73.293 4.600 1.704 1.00 1.00 C ATOM 920 CG ASP A 63 74.240 3.462 1.319 1.00 1.00 C ATOM 921 OD1 ASP A 63 74.840 3.549 0.260 1.00 1.00 O ATOM 922 OD2 ASP A 63 74.350 2.523 2.090 1.00 1.00 O ATOM 0 H ASP A 63 71.462 6.297 1.814 1.00 1.00 H new ATOM 0 HA ASP A 63 72.001 4.070 0.071 1.00 1.00 H new ATOM 0 HB2 ASP A 63 73.675 5.549 1.326 1.00 1.00 H new ATOM 0 HB3 ASP A 63 73.236 4.689 2.789 1.00 1.00 H new ATOM 927 N ILE A 64 70.082 2.770 1.474 1.00 1.00 N ATOM 928 CA ILE A 64 69.387 1.654 2.173 1.00 1.00 C ATOM 929 C ILE A 64 68.148 1.260 1.371 1.00 1.00 C ATOM 930 O ILE A 64 67.473 0.295 1.672 1.00 1.00 O ATOM 931 CB ILE A 64 68.984 2.128 3.574 1.00 1.00 C ATOM 932 CG1 ILE A 64 68.932 0.928 4.522 1.00 1.00 C ATOM 933 CG2 ILE A 64 67.605 2.788 3.514 1.00 1.00 C ATOM 934 CD1 ILE A 64 68.712 1.417 5.954 1.00 1.00 C ATOM 0 H ILE A 64 69.574 3.171 0.686 1.00 1.00 H new ATOM 0 HA ILE A 64 70.043 0.788 2.260 1.00 1.00 H new ATOM 0 HB ILE A 64 69.716 2.849 3.937 1.00 1.00 H new ATOM 0 HG12 ILE A 64 68.127 0.254 4.229 1.00 1.00 H new ATOM 0 HG13 ILE A 64 69.861 0.361 4.459 1.00 1.00 H new ATOM 0 HG21 ILE A 64 67.319 3.125 4.510 1.00 1.00 H new ATOM 0 HG22 ILE A 64 67.640 3.643 2.838 1.00 1.00 H new ATOM 0 HG23 ILE A 64 66.872 2.068 3.150 1.00 1.00 H new ATOM 0 HD11 ILE A 64 68.675 0.562 6.629 1.00 1.00 H new ATOM 0 HD12 ILE A 64 69.532 2.073 6.244 1.00 1.00 H new ATOM 0 HD13 ILE A 64 67.771 1.965 6.011 1.00 1.00 H new ATOM 946 N THR A 65 67.851 2.008 0.350 1.00 1.00 N ATOM 947 CA THR A 65 66.665 1.704 -0.493 1.00 1.00 C ATOM 948 C THR A 65 66.892 2.319 -1.868 1.00 1.00 C ATOM 949 O THR A 65 66.361 1.869 -2.864 1.00 1.00 O ATOM 950 CB THR A 65 65.413 2.313 0.144 1.00 1.00 C ATOM 951 OG1 THR A 65 65.134 1.645 1.366 1.00 1.00 O ATOM 952 CG2 THR A 65 64.226 2.157 -0.808 1.00 1.00 C ATOM 0 H THR A 65 68.385 2.827 0.060 1.00 1.00 H new ATOM 0 HA THR A 65 66.527 0.626 -0.579 1.00 1.00 H new ATOM 0 HB THR A 65 65.582 3.372 0.338 1.00 1.00 H new ATOM 0 HG1 THR A 65 65.839 0.989 1.549 1.00 1.00 H new ATOM 0 HG21 THR A 65 63.335 2.591 -0.353 1.00 1.00 H new ATOM 0 HG22 THR A 65 64.441 2.670 -1.745 1.00 1.00 H new ATOM 0 HG23 THR A 65 64.054 1.099 -1.005 1.00 1.00 H new ATOM 960 N VAL A 66 67.694 3.348 -1.923 1.00 1.00 N ATOM 961 CA VAL A 66 67.987 4.010 -3.221 1.00 1.00 C ATOM 962 C VAL A 66 69.365 3.562 -3.710 1.00 1.00 C ATOM 963 O VAL A 66 69.536 3.207 -4.859 1.00 1.00 O ATOM 964 CB VAL A 66 67.983 5.528 -3.032 1.00 1.00 C ATOM 965 CG1 VAL A 66 67.920 6.213 -4.398 1.00 1.00 C ATOM 966 CG2 VAL A 66 66.763 5.934 -2.202 1.00 1.00 C ATOM 0 H VAL A 66 68.161 3.760 -1.115 1.00 1.00 H new ATOM 0 HA VAL A 66 67.228 3.735 -3.954 1.00 1.00 H new ATOM 0 HB VAL A 66 68.893 5.832 -2.515 1.00 1.00 H new ATOM 0 HG11 VAL A 66 67.917 7.295 -4.263 1.00 1.00 H new ATOM 0 HG12 VAL A 66 68.788 5.924 -4.991 1.00 1.00 H new ATOM 0 HG13 VAL A 66 67.010 5.910 -4.916 1.00 1.00 H new ATOM 0 HG21 VAL A 66 66.759 7.016 -2.066 1.00 1.00 H new ATOM 0 HG22 VAL A 66 65.853 5.630 -2.719 1.00 1.00 H new ATOM 0 HG23 VAL A 66 66.807 5.446 -1.228 1.00 1.00 H new ATOM 976 N ILE A 67 70.354 3.572 -2.847 1.00 1.00 N ATOM 977 CA ILE A 67 71.718 3.140 -3.279 1.00 1.00 C ATOM 978 C ILE A 67 72.339 2.225 -2.224 1.00 1.00 C ATOM 979 O ILE A 67 73.016 2.675 -1.322 1.00 1.00 O ATOM 980 CB ILE A 67 72.615 4.365 -3.463 1.00 1.00 C ATOM 981 CG1 ILE A 67 72.030 5.264 -4.554 1.00 1.00 C ATOM 982 CG2 ILE A 67 74.018 3.914 -3.873 1.00 1.00 C ATOM 983 CD1 ILE A 67 72.802 6.585 -4.596 1.00 1.00 C ATOM 0 H ILE A 67 70.275 3.858 -1.871 1.00 1.00 H new ATOM 0 HA ILE A 67 71.630 2.601 -4.222 1.00 1.00 H new ATOM 0 HB ILE A 67 72.671 4.918 -2.526 1.00 1.00 H new ATOM 0 HG12 ILE A 67 72.089 4.765 -5.521 1.00 1.00 H new ATOM 0 HG13 ILE A 67 70.975 5.453 -4.357 1.00 1.00 H new ATOM 0 HG21 ILE A 67 74.657 4.787 -4.004 1.00 1.00 H new ATOM 0 HG22 ILE A 67 74.435 3.272 -3.097 1.00 1.00 H new ATOM 0 HG23 ILE A 67 73.963 3.361 -4.811 1.00 1.00 H new ATOM 0 HD11 ILE A 67 72.385 7.225 -5.373 1.00 1.00 H new ATOM 0 HD12 ILE A 67 72.720 7.085 -3.631 1.00 1.00 H new ATOM 0 HD13 ILE A 67 73.851 6.386 -4.814 1.00 1.00 H new ATOM 995 N CYS A 68 72.140 0.942 -2.338 1.00 1.00 N ATOM 996 CA CYS A 68 72.746 0.008 -1.348 1.00 1.00 C ATOM 997 C CYS A 68 74.095 -0.482 -1.887 1.00 1.00 C ATOM 998 O CYS A 68 74.293 -0.571 -3.083 1.00 1.00 O ATOM 999 CB CYS A 68 71.808 -1.184 -1.133 1.00 1.00 C ATOM 1000 SG CYS A 68 70.681 -0.825 0.237 1.00 1.00 S ATOM 0 H CYS A 68 71.586 0.500 -3.071 1.00 1.00 H new ATOM 0 HA CYS A 68 72.897 0.519 -0.397 1.00 1.00 H new ATOM 0 HB2 CYS A 68 71.241 -1.383 -2.042 1.00 1.00 H new ATOM 0 HB3 CYS A 68 72.387 -2.082 -0.916 1.00 1.00 H new ATOM 0 HG CYS A 68 69.883 -1.835 0.419 1.00 1.00 H new ATOM 1005 N PRO A 69 75.024 -0.792 -1.019 1.00 1.00 N ATOM 1006 CA PRO A 69 76.375 -1.270 -1.433 1.00 1.00 C ATOM 1007 C PRO A 69 76.290 -2.512 -2.324 1.00 1.00 C ATOM 1008 O PRO A 69 77.278 -2.976 -2.857 1.00 1.00 O ATOM 1009 CB PRO A 69 77.092 -1.595 -0.111 1.00 1.00 C ATOM 1010 CG PRO A 69 76.037 -1.600 0.948 1.00 1.00 C ATOM 1011 CD PRO A 69 74.890 -0.723 0.442 1.00 1.00 C ATOM 0 HA PRO A 69 76.903 -0.522 -2.024 1.00 1.00 H new ATOM 0 HB2 PRO A 69 77.591 -2.562 -0.167 1.00 1.00 H new ATOM 0 HB3 PRO A 69 77.859 -0.852 0.108 1.00 1.00 H new ATOM 0 HG2 PRO A 69 75.690 -2.615 1.141 1.00 1.00 H new ATOM 0 HG3 PRO A 69 76.432 -1.214 1.888 1.00 1.00 H new ATOM 0 HD2 PRO A 69 73.922 -1.097 0.774 1.00 1.00 H new ATOM 0 HD3 PRO A 69 74.977 0.301 0.805 1.00 1.00 H new ATOM 1019 N TRP A 70 75.114 -3.050 -2.488 1.00 1.00 N ATOM 1020 CA TRP A 70 74.957 -4.258 -3.343 1.00 1.00 C ATOM 1021 C TRP A 70 74.922 -3.836 -4.818 1.00 1.00 C ATOM 1022 O TRP A 70 75.256 -4.603 -5.699 1.00 1.00 O ATOM 1023 CB TRP A 70 73.653 -4.978 -2.954 1.00 1.00 C ATOM 1024 CG TRP A 70 72.927 -5.407 -4.189 1.00 1.00 C ATOM 1025 CD1 TRP A 70 73.424 -6.240 -5.131 1.00 1.00 C ATOM 1026 CD2 TRP A 70 71.587 -5.042 -4.630 1.00 1.00 C ATOM 1027 NE1 TRP A 70 72.476 -6.410 -6.123 1.00 1.00 N ATOM 1028 CE2 TRP A 70 71.327 -5.693 -5.861 1.00 1.00 C ATOM 1029 CE3 TRP A 70 70.583 -4.220 -4.090 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 70.111 -5.531 -6.531 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 69.362 -4.055 -4.759 1.00 1.00 C ATOM 1032 CH2 TRP A 70 69.125 -4.708 -5.976 1.00 1.00 C ATOM 0 H TRP A 70 74.253 -2.704 -2.065 1.00 1.00 H new ATOM 0 HA TRP A 70 75.796 -4.938 -3.196 1.00 1.00 H new ATOM 0 HB2 TRP A 70 73.876 -5.845 -2.332 1.00 1.00 H new ATOM 0 HB3 TRP A 70 73.023 -4.315 -2.362 1.00 1.00 H new ATOM 0 HD1 TRP A 70 74.402 -6.698 -5.112 1.00 1.00 H new ATOM 0 HE1 TRP A 70 72.610 -6.994 -6.948 1.00 1.00 H new ATOM 0 HE3 TRP A 70 70.753 -3.712 -3.153 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 69.934 -6.037 -7.469 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 68.599 -3.420 -4.333 1.00 1.00 H new ATOM 0 HH2 TRP A 70 68.182 -4.576 -6.485 1.00 1.00 H new ATOM 1043 N GLU A 71 74.520 -2.625 -5.096 1.00 1.00 N ATOM 1044 CA GLU A 71 74.464 -2.169 -6.514 1.00 1.00 C ATOM 1045 C GLU A 71 75.860 -1.738 -6.974 1.00 1.00 C ATOM 1046 O GLU A 71 76.244 -1.949 -8.106 1.00 1.00 O ATOM 1047 CB GLU A 71 73.499 -0.987 -6.630 1.00 1.00 C ATOM 1048 CG GLU A 71 72.060 -1.485 -6.480 1.00 1.00 C ATOM 1049 CD GLU A 71 71.093 -0.311 -6.644 1.00 1.00 C ATOM 1050 OE1 GLU A 71 71.476 0.663 -7.272 1.00 1.00 O ATOM 1051 OE2 GLU A 71 69.987 -0.405 -6.139 1.00 1.00 O ATOM 0 H GLU A 71 74.229 -1.934 -4.405 1.00 1.00 H new ATOM 0 HA GLU A 71 74.115 -2.988 -7.144 1.00 1.00 H new ATOM 0 HB2 GLU A 71 73.721 -0.246 -5.862 1.00 1.00 H new ATOM 0 HB3 GLU A 71 73.626 -0.494 -7.594 1.00 1.00 H new ATOM 0 HG2 GLU A 71 71.849 -2.250 -7.227 1.00 1.00 H new ATOM 0 HG3 GLU A 71 71.924 -1.948 -5.502 1.00 1.00 H new ATOM 1058 N ALA A 72 76.624 -1.145 -6.103 1.00 1.00 N ATOM 1059 CA ALA A 72 77.997 -0.711 -6.491 1.00 1.00 C ATOM 1060 C ALA A 72 78.846 -1.954 -6.746 1.00 1.00 C ATOM 1061 O ALA A 72 78.355 -2.955 -7.226 1.00 1.00 O ATOM 1062 CB ALA A 72 78.613 0.110 -5.356 1.00 1.00 C ATOM 0 H ALA A 72 76.360 -0.941 -5.139 1.00 1.00 H new ATOM 0 HA ALA A 72 77.956 -0.098 -7.391 1.00 1.00 H new ATOM 0 HB1 ALA A 72 79.617 0.427 -5.640 1.00 1.00 H new ATOM 0 HB2 ALA A 72 77.995 0.988 -5.165 1.00 1.00 H new ATOM 0 HB3 ALA A 72 78.666 -0.499 -4.454 1.00 1.00 H new ATOM 1068 N CYS A 73 80.108 -1.914 -6.418 1.00 1.00 N ATOM 1069 CA CYS A 73 80.959 -3.117 -6.633 1.00 1.00 C ATOM 1070 C CYS A 73 80.358 -4.288 -5.852 1.00 1.00 C ATOM 1071 O CYS A 73 80.792 -4.613 -4.764 1.00 1.00 O ATOM 1072 CB CYS A 73 82.385 -2.836 -6.142 1.00 1.00 C ATOM 1073 SG CYS A 73 82.371 -1.396 -5.045 1.00 1.00 S ATOM 0 H CYS A 73 80.583 -1.107 -6.014 1.00 1.00 H new ATOM 0 HA CYS A 73 80.997 -3.363 -7.694 1.00 1.00 H new ATOM 0 HB2 CYS A 73 82.777 -3.705 -5.614 1.00 1.00 H new ATOM 0 HB3 CYS A 73 83.044 -2.654 -6.991 1.00 1.00 H new ATOM 0 HG CYS A 73 83.578 -1.158 -4.626 1.00 1.00 H new ATOM 1078 N ASN A 74 79.340 -4.900 -6.398 1.00 1.00 N ATOM 1079 CA ASN A 74 78.662 -6.035 -5.708 1.00 1.00 C ATOM 1080 C ASN A 74 79.669 -6.868 -4.913 1.00 1.00 C ATOM 1081 O ASN A 74 79.356 -7.394 -3.863 1.00 1.00 O ATOM 1082 CB ASN A 74 77.978 -6.922 -6.755 1.00 1.00 C ATOM 1083 CG ASN A 74 76.763 -7.609 -6.128 1.00 1.00 C ATOM 1084 OD1 ASN A 74 76.667 -7.715 -4.921 1.00 1.00 O ATOM 1085 ND2 ASN A 74 75.826 -8.083 -6.901 1.00 1.00 N ATOM 0 H ASN A 74 78.945 -4.657 -7.306 1.00 1.00 H new ATOM 0 HA ASN A 74 77.923 -5.634 -5.014 1.00 1.00 H new ATOM 0 HB2 ASN A 74 77.668 -6.321 -7.610 1.00 1.00 H new ATOM 0 HB3 ASN A 74 78.679 -7.669 -7.128 1.00 1.00 H new ATOM 0 HD21 ASN A 74 75.012 -8.543 -6.493 1.00 1.00 H new ATOM 0 HD22 ASN A 74 75.907 -7.994 -7.914 1.00 1.00 H new ATOM 1092 N HIS A 75 80.868 -7.010 -5.405 1.00 1.00 N ATOM 1093 CA HIS A 75 81.872 -7.827 -4.669 1.00 1.00 C ATOM 1094 C HIS A 75 81.253 -9.190 -4.345 1.00 1.00 C ATOM 1095 O HIS A 75 81.813 -9.984 -3.616 1.00 1.00 O ATOM 1096 CB HIS A 75 82.261 -7.108 -3.372 1.00 1.00 C ATOM 1097 CG HIS A 75 83.090 -8.027 -2.518 1.00 1.00 C ATOM 1098 ND1 HIS A 75 82.711 -8.385 -1.233 1.00 1.00 N ATOM 1099 CD2 HIS A 75 84.282 -8.669 -2.750 1.00 1.00 C ATOM 1100 CE1 HIS A 75 83.656 -9.207 -0.743 1.00 1.00 C ATOM 1101 NE2 HIS A 75 84.634 -9.412 -1.627 1.00 1.00 N ATOM 0 H HIS A 75 81.195 -6.599 -6.279 1.00 1.00 H new ATOM 0 HA HIS A 75 82.765 -7.965 -5.279 1.00 1.00 H new ATOM 0 HB2 HIS A 75 82.822 -6.202 -3.600 1.00 1.00 H new ATOM 0 HB3 HIS A 75 81.366 -6.801 -2.831 1.00 1.00 H new ATOM 0 HD2 HIS A 75 84.857 -8.607 -3.662 1.00 1.00 H new ATOM 0 HE1 HIS A 75 83.627 -9.646 0.243 1.00 1.00 H new ATOM 0 HE2 HIS A 75 85.465 -9.991 -1.505 1.00 1.00 H new ATOM 1110 N CYS A 76 80.097 -9.463 -4.896 1.00 1.00 N ATOM 1111 CA CYS A 76 79.423 -10.767 -4.641 1.00 1.00 C ATOM 1112 C CYS A 76 79.072 -11.419 -5.978 1.00 1.00 C ATOM 1113 O CYS A 76 79.652 -12.414 -6.367 1.00 1.00 O ATOM 1114 CB CYS A 76 78.140 -10.533 -3.840 1.00 1.00 C ATOM 1115 SG CYS A 76 78.558 -9.861 -2.212 1.00 1.00 S ATOM 0 H CYS A 76 79.590 -8.832 -5.516 1.00 1.00 H new ATOM 0 HA CYS A 76 80.089 -11.418 -4.075 1.00 1.00 H new ATOM 0 HB2 CYS A 76 77.487 -9.842 -4.373 1.00 1.00 H new ATOM 0 HB3 CYS A 76 77.592 -11.469 -3.729 1.00 1.00 H new ATOM 0 HG CYS A 76 79.036 -8.660 -2.348 1.00 1.00 H new ATOM 1120 N GLU A 77 78.128 -10.862 -6.689 1.00 1.00 N ATOM 1121 CA GLU A 77 77.750 -11.452 -8.005 1.00 1.00 C ATOM 1122 C GLU A 77 78.853 -11.160 -9.021 1.00 1.00 C ATOM 1123 O GLU A 77 78.900 -11.740 -10.088 1.00 1.00 O ATOM 1124 CB GLU A 77 76.428 -10.843 -8.484 1.00 1.00 C ATOM 1125 CG GLU A 77 76.136 -11.306 -9.913 1.00 1.00 C ATOM 1126 CD GLU A 77 76.265 -12.828 -9.993 1.00 1.00 C ATOM 1127 OE1 GLU A 77 75.558 -13.502 -9.262 1.00 1.00 O ATOM 1128 OE2 GLU A 77 77.068 -13.294 -10.785 1.00 1.00 O ATOM 0 H GLU A 77 77.605 -10.029 -6.417 1.00 1.00 H new ATOM 0 HA GLU A 77 77.627 -12.530 -7.901 1.00 1.00 H new ATOM 0 HB2 GLU A 77 75.617 -11.143 -7.821 1.00 1.00 H new ATOM 0 HB3 GLU A 77 76.483 -9.755 -8.448 1.00 1.00 H new ATOM 0 HG2 GLU A 77 75.132 -11.000 -10.208 1.00 1.00 H new ATOM 0 HG3 GLU A 77 76.830 -10.835 -10.608 1.00 1.00 H new ATOM 1135 N LEU A 78 79.745 -10.262 -8.695 1.00 1.00 N ATOM 1136 CA LEU A 78 80.851 -9.924 -9.636 1.00 1.00 C ATOM 1137 C LEU A 78 82.172 -9.861 -8.851 1.00 1.00 C ATOM 1138 O LEU A 78 82.555 -10.814 -8.203 1.00 1.00 O ATOM 1139 CB LEU A 78 80.540 -8.571 -10.304 1.00 1.00 C ATOM 1140 CG LEU A 78 81.081 -8.566 -11.735 1.00 1.00 C ATOM 1141 CD1 LEU A 78 82.582 -8.861 -11.716 1.00 1.00 C ATOM 1142 CD2 LEU A 78 80.362 -9.639 -12.554 1.00 1.00 C ATOM 0 H LEU A 78 79.754 -9.747 -7.815 1.00 1.00 H new ATOM 0 HA LEU A 78 80.944 -10.683 -10.412 1.00 1.00 H new ATOM 0 HB2 LEU A 78 79.464 -8.397 -10.311 1.00 1.00 H new ATOM 0 HB3 LEU A 78 80.990 -7.760 -9.732 1.00 1.00 H new ATOM 0 HG LEU A 78 80.909 -7.588 -12.184 1.00 1.00 H new ATOM 0 HD11 LEU A 78 82.966 -8.857 -12.736 1.00 1.00 H new ATOM 0 HD12 LEU A 78 83.096 -8.097 -11.132 1.00 1.00 H new ATOM 0 HD13 LEU A 78 82.755 -9.839 -11.267 1.00 1.00 H new ATOM 0 HD21 LEU A 78 80.746 -9.637 -13.574 1.00 1.00 H new ATOM 0 HD22 LEU A 78 80.534 -10.617 -12.104 1.00 1.00 H new ATOM 0 HD23 LEU A 78 79.292 -9.430 -12.569 1.00 1.00 H new