USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=7 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 USER MOD Single : A 62 THR OG1 : rot 8:sc= 0.223! USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= -4.83! USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -3.47! C(o=-3.5!,f=-5.2!) USER MOD Single : A 75 HIS : no HE2:sc= -0.136 K(o=-0.14,f=-1.7) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 81.727 5.964 -8.210 1.00 1.00 N ATOM 878 CA GLY A 59 82.900 5.882 -7.294 1.00 1.00 C ATOM 879 C GLY A 59 82.717 4.722 -6.313 1.00 1.00 C ATOM 880 O GLY A 59 81.714 4.621 -5.636 1.00 1.00 O ATOM 0 HA2 GLY A 59 83.814 5.740 -7.871 1.00 1.00 H new ATOM 0 HA3 GLY A 59 83.011 6.818 -6.747 1.00 1.00 H new ATOM 884 N CYS A 60 83.686 3.849 -6.230 1.00 1.00 N ATOM 885 CA CYS A 60 83.579 2.696 -5.292 1.00 1.00 C ATOM 886 C CYS A 60 84.900 1.924 -5.284 1.00 1.00 C ATOM 887 O CYS A 60 85.906 2.394 -5.777 1.00 1.00 O ATOM 888 CB CYS A 60 82.450 1.769 -5.748 1.00 1.00 C ATOM 889 SG CYS A 60 82.811 1.148 -7.409 1.00 1.00 S ATOM 0 H CYS A 60 84.549 3.886 -6.773 1.00 1.00 H new ATOM 0 HA CYS A 60 83.364 3.062 -4.288 1.00 1.00 H new ATOM 0 HB2 CYS A 60 82.345 0.937 -5.052 1.00 1.00 H new ATOM 0 HB3 CYS A 60 81.502 2.306 -5.747 1.00 1.00 H new ATOM 0 HG CYS A 60 81.853 0.359 -7.795 1.00 1.00 H new ATOM 894 N GLY A 61 84.909 0.743 -4.729 1.00 1.00 N ATOM 895 CA GLY A 61 86.169 -0.053 -4.694 1.00 1.00 C ATOM 896 C GLY A 61 85.867 -1.468 -4.200 1.00 1.00 C ATOM 897 O GLY A 61 85.740 -2.393 -4.977 1.00 1.00 O ATOM 0 H GLY A 61 84.100 0.295 -4.299 1.00 1.00 H new ATOM 0 HA2 GLY A 61 86.615 -0.091 -5.688 1.00 1.00 H new ATOM 0 HA3 GLY A 61 86.895 0.425 -4.037 1.00 1.00 H new ATOM 901 N THR A 62 85.752 -1.644 -2.913 1.00 1.00 N ATOM 902 CA THR A 62 85.459 -3.000 -2.370 1.00 1.00 C ATOM 903 C THR A 62 84.852 -2.869 -0.971 1.00 1.00 C ATOM 904 O THR A 62 84.542 -3.850 -0.325 1.00 1.00 O ATOM 905 CB THR A 62 86.756 -3.809 -2.291 1.00 1.00 C ATOM 906 OG1 THR A 62 86.597 -4.865 -1.354 1.00 1.00 O ATOM 907 CG2 THR A 62 87.902 -2.898 -1.847 1.00 1.00 C ATOM 0 H THR A 62 85.848 -0.908 -2.214 1.00 1.00 H new ATOM 0 HA THR A 62 84.753 -3.510 -3.026 1.00 1.00 H new ATOM 0 HB THR A 62 86.986 -4.225 -3.272 1.00 1.00 H new ATOM 0 HG1 THR A 62 85.660 -4.913 -1.071 1.00 1.00 H new ATOM 0 HG21 THR A 62 88.825 -3.475 -1.791 1.00 1.00 H new ATOM 0 HG22 THR A 62 88.023 -2.089 -2.567 1.00 1.00 H new ATOM 0 HG23 THR A 62 87.675 -2.480 -0.866 1.00 1.00 H new ATOM 915 N ASP A 63 84.676 -1.665 -0.500 1.00 1.00 N ATOM 916 CA ASP A 63 84.086 -1.473 0.856 1.00 1.00 C ATOM 917 C ASP A 63 82.605 -1.860 0.827 1.00 1.00 C ATOM 918 O ASP A 63 81.797 -1.317 1.553 1.00 1.00 O ATOM 919 CB ASP A 63 84.222 -0.006 1.268 1.00 1.00 C ATOM 920 CG ASP A 63 83.749 0.165 2.713 1.00 1.00 C ATOM 921 OD1 ASP A 63 83.353 -0.824 3.307 1.00 1.00 O ATOM 922 OD2 ASP A 63 83.792 1.283 3.201 1.00 1.00 O ATOM 0 H ASP A 63 84.915 -0.806 -0.995 1.00 1.00 H new ATOM 0 HA ASP A 63 84.612 -2.102 1.574 1.00 1.00 H new ATOM 0 HB2 ASP A 63 85.260 0.314 1.174 1.00 1.00 H new ATOM 0 HB3 ASP A 63 83.632 0.625 0.604 1.00 1.00 H new ATOM 927 N ILE A 64 82.245 -2.796 -0.009 1.00 1.00 N ATOM 928 CA ILE A 64 80.819 -3.225 -0.094 1.00 1.00 C ATOM 929 C ILE A 64 80.768 -4.732 -0.353 1.00 1.00 C ATOM 930 O ILE A 64 80.027 -5.458 0.278 1.00 1.00 O ATOM 931 CB ILE A 64 80.138 -2.483 -1.250 1.00 1.00 C ATOM 932 CG1 ILE A 64 79.817 -1.051 -0.816 1.00 1.00 C ATOM 933 CG2 ILE A 64 78.842 -3.203 -1.627 1.00 1.00 C ATOM 934 CD1 ILE A 64 79.363 -0.239 -2.030 1.00 1.00 C ATOM 0 H ILE A 64 82.880 -3.284 -0.640 1.00 1.00 H new ATOM 0 HA ILE A 64 80.304 -2.995 0.839 1.00 1.00 H new ATOM 0 HB ILE A 64 80.805 -2.462 -2.112 1.00 1.00 H new ATOM 0 HG12 ILE A 64 79.036 -1.057 -0.056 1.00 1.00 H new ATOM 0 HG13 ILE A 64 80.696 -0.591 -0.365 1.00 1.00 H new ATOM 0 HG21 ILE A 64 78.358 -2.675 -2.449 1.00 1.00 H new ATOM 0 HG22 ILE A 64 79.069 -4.224 -1.935 1.00 1.00 H new ATOM 0 HG23 ILE A 64 78.174 -3.224 -0.766 1.00 1.00 H new ATOM 0 HD11 ILE A 64 79.134 0.781 -1.721 1.00 1.00 H new ATOM 0 HD12 ILE A 64 80.159 -0.223 -2.775 1.00 1.00 H new ATOM 0 HD13 ILE A 64 78.472 -0.696 -2.461 1.00 1.00 H new ATOM 946 N THR A 65 81.553 -5.202 -1.281 1.00 1.00 N ATOM 947 CA THR A 65 81.559 -6.657 -1.592 1.00 1.00 C ATOM 948 C THR A 65 82.036 -7.441 -0.370 1.00 1.00 C ATOM 949 O THR A 65 81.596 -8.545 -0.117 1.00 1.00 O ATOM 950 CB THR A 65 82.513 -6.915 -2.759 1.00 1.00 C ATOM 951 OG1 THR A 65 82.031 -6.250 -3.918 1.00 1.00 O ATOM 952 CG2 THR A 65 82.598 -8.418 -3.029 1.00 1.00 C ATOM 0 H THR A 65 82.193 -4.638 -1.840 1.00 1.00 H new ATOM 0 HA THR A 65 80.551 -6.977 -1.857 1.00 1.00 H new ATOM 0 HB THR A 65 83.504 -6.537 -2.509 1.00 1.00 H new ATOM 0 HG1 THR A 65 82.642 -6.413 -4.667 1.00 1.00 H new ATOM 0 HG21 THR A 65 83.278 -8.600 -3.861 1.00 1.00 H new ATOM 0 HG22 THR A 65 82.968 -8.927 -2.139 1.00 1.00 H new ATOM 0 HG23 THR A 65 81.608 -8.799 -3.280 1.00 1.00 H new ATOM 960 N VAL A 66 82.943 -6.885 0.385 1.00 1.00 N ATOM 961 CA VAL A 66 83.458 -7.603 1.585 1.00 1.00 C ATOM 962 C VAL A 66 82.658 -7.194 2.822 1.00 1.00 C ATOM 963 O VAL A 66 82.133 -8.028 3.532 1.00 1.00 O ATOM 964 CB VAL A 66 84.932 -7.250 1.793 1.00 1.00 C ATOM 965 CG1 VAL A 66 85.570 -8.260 2.749 1.00 1.00 C ATOM 966 CG2 VAL A 66 85.660 -7.293 0.448 1.00 1.00 C ATOM 0 H VAL A 66 83.350 -5.964 0.223 1.00 1.00 H new ATOM 0 HA VAL A 66 83.354 -8.677 1.432 1.00 1.00 H new ATOM 0 HB VAL A 66 85.009 -6.249 2.218 1.00 1.00 H new ATOM 0 HG11 VAL A 66 86.620 -8.008 2.897 1.00 1.00 H new ATOM 0 HG12 VAL A 66 85.052 -8.231 3.707 1.00 1.00 H new ATOM 0 HG13 VAL A 66 85.493 -9.261 2.325 1.00 1.00 H new ATOM 0 HG21 VAL A 66 86.710 -7.042 0.595 1.00 1.00 H new ATOM 0 HG22 VAL A 66 85.582 -8.294 0.024 1.00 1.00 H new ATOM 0 HG23 VAL A 66 85.207 -6.574 -0.234 1.00 1.00 H new ATOM 976 N ILE A 67 82.569 -5.918 3.096 1.00 1.00 N ATOM 977 CA ILE A 67 81.807 -5.468 4.300 1.00 1.00 C ATOM 978 C ILE A 67 80.910 -4.280 3.947 1.00 1.00 C ATOM 979 O ILE A 67 81.372 -3.169 3.781 1.00 1.00 O ATOM 980 CB ILE A 67 82.787 -5.050 5.399 1.00 1.00 C ATOM 981 CG1 ILE A 67 83.707 -6.226 5.734 1.00 1.00 C ATOM 982 CG2 ILE A 67 82.008 -4.641 6.650 1.00 1.00 C ATOM 983 CD1 ILE A 67 84.772 -5.773 6.735 1.00 1.00 C ATOM 0 H ILE A 67 82.988 -5.171 2.542 1.00 1.00 H new ATOM 0 HA ILE A 67 81.186 -6.292 4.651 1.00 1.00 H new ATOM 0 HB ILE A 67 83.384 -4.207 5.052 1.00 1.00 H new ATOM 0 HG12 ILE A 67 83.126 -7.048 6.152 1.00 1.00 H new ATOM 0 HG13 ILE A 67 84.181 -6.600 4.827 1.00 1.00 H new ATOM 0 HG21 ILE A 67 82.706 -4.343 7.432 1.00 1.00 H new ATOM 0 HG22 ILE A 67 81.351 -3.804 6.412 1.00 1.00 H new ATOM 0 HG23 ILE A 67 81.411 -5.484 6.998 1.00 1.00 H new ATOM 0 HD11 ILE A 67 85.427 -6.611 6.973 1.00 1.00 H new ATOM 0 HD12 ILE A 67 85.360 -4.965 6.300 1.00 1.00 H new ATOM 0 HD13 ILE A 67 84.288 -5.420 7.646 1.00 1.00 H new ATOM 995 N CYS A 68 79.627 -4.505 3.852 1.00 1.00 N ATOM 996 CA CYS A 68 78.688 -3.391 3.534 1.00 1.00 C ATOM 997 C CYS A 68 77.976 -2.958 4.824 1.00 1.00 C ATOM 998 O CYS A 68 77.440 -3.777 5.543 1.00 1.00 O ATOM 999 CB CYS A 68 77.658 -3.874 2.503 1.00 1.00 C ATOM 1000 SG CYS A 68 75.998 -3.376 3.026 1.00 1.00 S ATOM 0 H CYS A 68 79.187 -5.416 3.982 1.00 1.00 H new ATOM 0 HA CYS A 68 79.236 -2.545 3.120 1.00 1.00 H new ATOM 0 HB2 CYS A 68 77.884 -3.453 1.523 1.00 1.00 H new ATOM 0 HB3 CYS A 68 77.709 -4.958 2.403 1.00 1.00 H new ATOM 0 HG CYS A 68 75.127 -3.784 2.152 1.00 1.00 H new ATOM 1005 N PRO A 69 77.971 -1.680 5.132 1.00 1.00 N ATOM 1006 CA PRO A 69 77.318 -1.154 6.368 1.00 1.00 C ATOM 1007 C PRO A 69 75.961 -1.812 6.659 1.00 1.00 C ATOM 1008 O PRO A 69 75.492 -1.814 7.780 1.00 1.00 O ATOM 1009 CB PRO A 69 77.138 0.335 6.071 1.00 1.00 C ATOM 1010 CG PRO A 69 78.244 0.677 5.126 1.00 1.00 C ATOM 1011 CD PRO A 69 78.580 -0.598 4.342 1.00 1.00 C ATOM 0 HA PRO A 69 77.918 -1.360 7.254 1.00 1.00 H new ATOM 0 HB2 PRO A 69 76.163 0.534 5.626 1.00 1.00 H new ATOM 0 HB3 PRO A 69 77.200 0.930 6.982 1.00 1.00 H new ATOM 0 HG2 PRO A 69 77.939 1.476 4.450 1.00 1.00 H new ATOM 0 HG3 PRO A 69 79.118 1.036 5.670 1.00 1.00 H new ATOM 0 HD2 PRO A 69 78.171 -0.564 3.332 1.00 1.00 H new ATOM 0 HD3 PRO A 69 79.657 -0.734 4.245 1.00 1.00 H new ATOM 1019 N TRP A 70 75.325 -2.364 5.662 1.00 1.00 N ATOM 1020 CA TRP A 70 73.999 -3.011 5.889 1.00 1.00 C ATOM 1021 C TRP A 70 74.141 -4.140 6.913 1.00 1.00 C ATOM 1022 O TRP A 70 73.212 -4.462 7.626 1.00 1.00 O ATOM 1023 CB TRP A 70 73.477 -3.587 4.571 1.00 1.00 C ATOM 1024 CG TRP A 70 72.040 -3.968 4.730 1.00 1.00 C ATOM 1025 CD1 TRP A 70 71.033 -3.106 4.996 1.00 1.00 C ATOM 1026 CD2 TRP A 70 71.434 -5.291 4.639 1.00 1.00 C ATOM 1027 NE1 TRP A 70 69.847 -3.813 5.074 1.00 1.00 N ATOM 1028 CE2 TRP A 70 70.041 -5.163 4.861 1.00 1.00 C ATOM 1029 CE3 TRP A 70 71.950 -6.574 4.388 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 69.192 -6.272 4.834 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 71.100 -7.690 4.360 1.00 1.00 C ATOM 1032 CH2 TRP A 70 69.725 -7.541 4.583 1.00 1.00 C ATOM 0 H TRP A 70 75.665 -2.396 4.701 1.00 1.00 H new ATOM 0 HA TRP A 70 73.298 -2.266 6.266 1.00 1.00 H new ATOM 0 HB2 TRP A 70 73.584 -2.852 3.773 1.00 1.00 H new ATOM 0 HB3 TRP A 70 74.066 -4.458 4.283 1.00 1.00 H new ATOM 0 HD1 TRP A 70 71.138 -2.039 5.126 1.00 1.00 H new ATOM 0 HE1 TRP A 70 68.939 -3.389 5.266 1.00 1.00 H new ATOM 0 HE3 TRP A 70 73.008 -6.702 4.215 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 68.133 -6.151 5.006 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 71.509 -8.671 4.165 1.00 1.00 H new ATOM 0 HH2 TRP A 70 69.077 -8.405 4.561 1.00 1.00 H new ATOM 1043 N GLU A 71 75.295 -4.746 6.991 1.00 1.00 N ATOM 1044 CA GLU A 71 75.487 -5.854 7.971 1.00 1.00 C ATOM 1045 C GLU A 71 75.899 -5.273 9.324 1.00 1.00 C ATOM 1046 O GLU A 71 75.440 -5.704 10.363 1.00 1.00 O ATOM 1047 CB GLU A 71 76.582 -6.797 7.468 1.00 1.00 C ATOM 1048 CG GLU A 71 76.049 -7.618 6.292 1.00 1.00 C ATOM 1049 CD GLU A 71 75.078 -8.681 6.810 1.00 1.00 C ATOM 1050 OE1 GLU A 71 74.927 -8.780 8.016 1.00 1.00 O ATOM 1051 OE2 GLU A 71 74.503 -9.378 5.990 1.00 1.00 O ATOM 0 H GLU A 71 76.111 -4.523 6.421 1.00 1.00 H new ATOM 0 HA GLU A 71 74.554 -6.406 8.081 1.00 1.00 H new ATOM 0 HB2 GLU A 71 77.456 -6.224 7.159 1.00 1.00 H new ATOM 0 HB3 GLU A 71 76.903 -7.460 8.272 1.00 1.00 H new ATOM 0 HG2 GLU A 71 75.545 -6.966 5.579 1.00 1.00 H new ATOM 0 HG3 GLU A 71 76.875 -8.092 5.762 1.00 1.00 H new ATOM 1058 N ALA A 72 76.766 -4.298 9.320 1.00 1.00 N ATOM 1059 CA ALA A 72 77.212 -3.690 10.605 1.00 1.00 C ATOM 1060 C ALA A 72 76.132 -2.746 11.134 1.00 1.00 C ATOM 1061 O ALA A 72 75.528 -2.988 12.160 1.00 1.00 O ATOM 1062 CB ALA A 72 78.501 -2.901 10.371 1.00 1.00 C ATOM 0 H ALA A 72 77.185 -3.896 8.482 1.00 1.00 H new ATOM 0 HA ALA A 72 77.389 -4.480 11.334 1.00 1.00 H new ATOM 0 HB1 ALA A 72 78.830 -2.455 11.310 1.00 1.00 H new ATOM 0 HB2 ALA A 72 79.275 -3.571 9.997 1.00 1.00 H new ATOM 0 HB3 ALA A 72 78.318 -2.114 9.640 1.00 1.00 H new ATOM 1068 N CYS A 73 75.892 -1.666 10.445 1.00 1.00 N ATOM 1069 CA CYS A 73 74.861 -0.696 10.907 1.00 1.00 C ATOM 1070 C CYS A 73 73.563 -1.442 11.230 1.00 1.00 C ATOM 1071 O CYS A 73 73.220 -1.638 12.378 1.00 1.00 O ATOM 1072 CB CYS A 73 74.605 0.335 9.804 1.00 1.00 C ATOM 1073 SG CYS A 73 74.137 1.916 10.551 1.00 1.00 S ATOM 0 H CYS A 73 76.367 -1.412 9.579 1.00 1.00 H new ATOM 0 HA CYS A 73 75.214 -0.187 11.804 1.00 1.00 H new ATOM 0 HB2 CYS A 73 75.499 0.460 9.194 1.00 1.00 H new ATOM 0 HB3 CYS A 73 73.813 -0.015 9.141 1.00 1.00 H new ATOM 0 HG CYS A 73 73.922 2.792 9.615 1.00 1.00 H new ATOM 1078 N ASN A 74 72.842 -1.857 10.222 1.00 1.00 N ATOM 1079 CA ASN A 74 71.558 -2.591 10.451 1.00 1.00 C ATOM 1080 C ASN A 74 70.729 -2.553 9.165 1.00 1.00 C ATOM 1081 O ASN A 74 71.197 -2.130 8.126 1.00 1.00 O ATOM 1082 CB ASN A 74 70.764 -1.924 11.590 1.00 1.00 C ATOM 1083 CG ASN A 74 70.955 -2.720 12.882 1.00 1.00 C ATOM 1084 OD1 ASN A 74 71.903 -3.469 13.014 1.00 1.00 O ATOM 1085 ND2 ASN A 74 70.088 -2.590 13.849 1.00 1.00 N ATOM 0 H ASN A 74 73.088 -1.719 9.242 1.00 1.00 H new ATOM 0 HA ASN A 74 71.775 -3.623 10.727 1.00 1.00 H new ATOM 0 HB2 ASN A 74 71.102 -0.897 11.730 1.00 1.00 H new ATOM 0 HB3 ASN A 74 69.706 -1.879 11.332 1.00 1.00 H new ATOM 0 HD21 ASN A 74 70.206 -3.117 14.714 1.00 1.00 H new ATOM 0 HD22 ASN A 74 69.292 -1.962 13.739 1.00 1.00 H new ATOM 1092 N HIS A 75 69.497 -2.984 9.225 1.00 1.00 N ATOM 1093 CA HIS A 75 68.644 -2.961 8.005 1.00 1.00 C ATOM 1094 C HIS A 75 68.724 -1.572 7.369 1.00 1.00 C ATOM 1095 O HIS A 75 69.276 -1.399 6.303 1.00 1.00 O ATOM 1096 CB HIS A 75 67.194 -3.268 8.388 1.00 1.00 C ATOM 1097 CG HIS A 75 66.408 -3.600 7.150 1.00 1.00 C ATOM 1098 ND1 HIS A 75 66.760 -4.645 6.309 1.00 1.00 N ATOM 1099 CD2 HIS A 75 65.284 -3.034 6.596 1.00 1.00 C ATOM 1100 CE1 HIS A 75 65.866 -4.678 5.304 1.00 1.00 C ATOM 1101 NE2 HIS A 75 64.948 -3.719 5.432 1.00 1.00 N ATOM 0 H HIS A 75 69.047 -3.350 10.064 1.00 1.00 H new ATOM 0 HA HIS A 75 68.993 -3.711 7.296 1.00 1.00 H new ATOM 0 HB2 HIS A 75 67.161 -4.103 9.088 1.00 1.00 H new ATOM 0 HB3 HIS A 75 66.751 -2.410 8.894 1.00 1.00 H new ATOM 0 HD1 HIS A 75 67.553 -5.275 6.430 1.00 1.00 H new ATOM 0 HD2 HIS A 75 64.746 -2.190 7.001 1.00 1.00 H new ATOM 0 HE1 HIS A 75 65.889 -5.392 4.494 1.00 1.00 H new ATOM 1110 N CYS A 76 68.188 -0.579 8.024 1.00 1.00 N ATOM 1111 CA CYS A 76 68.242 0.803 7.470 1.00 1.00 C ATOM 1112 C CYS A 76 67.834 1.799 8.559 1.00 1.00 C ATOM 1113 O CYS A 76 67.083 2.724 8.320 1.00 1.00 O ATOM 1114 CB CYS A 76 67.285 0.919 6.278 1.00 1.00 C ATOM 1115 SG CYS A 76 67.955 2.096 5.077 1.00 1.00 S ATOM 0 H CYS A 76 67.713 -0.666 8.923 1.00 1.00 H new ATOM 0 HA CYS A 76 69.256 1.023 7.136 1.00 1.00 H new ATOM 0 HB2 CYS A 76 67.150 -0.056 5.811 1.00 1.00 H new ATOM 0 HB3 CYS A 76 66.303 1.249 6.617 1.00 1.00 H new ATOM 0 HG CYS A 76 67.144 2.193 4.065 1.00 1.00 H new ATOM 1120 N GLU A 77 68.322 1.610 9.755 1.00 1.00 N ATOM 1121 CA GLU A 77 67.964 2.535 10.871 1.00 1.00 C ATOM 1122 C GLU A 77 68.637 3.892 10.649 1.00 1.00 C ATOM 1123 O GLU A 77 69.648 3.993 9.984 1.00 1.00 O ATOM 1124 CB GLU A 77 68.442 1.931 12.199 1.00 1.00 C ATOM 1125 CG GLU A 77 67.448 2.281 13.308 1.00 1.00 C ATOM 1126 CD GLU A 77 67.394 3.799 13.486 1.00 1.00 C ATOM 1127 OE1 GLU A 77 68.409 4.370 13.851 1.00 1.00 O ATOM 1128 OE2 GLU A 77 66.339 4.366 13.254 1.00 1.00 O ATOM 0 H GLU A 77 68.956 0.852 10.009 1.00 1.00 H new ATOM 0 HA GLU A 77 66.883 2.673 10.901 1.00 1.00 H new ATOM 0 HB2 GLU A 77 68.533 0.849 12.106 1.00 1.00 H new ATOM 0 HB3 GLU A 77 69.431 2.314 12.449 1.00 1.00 H new ATOM 0 HG2 GLU A 77 66.459 1.898 13.058 1.00 1.00 H new ATOM 0 HG3 GLU A 77 67.747 1.805 14.242 1.00 1.00 H new ATOM 1135 N LEU A 78 68.083 4.938 11.201 1.00 1.00 N ATOM 1136 CA LEU A 78 68.690 6.285 11.017 1.00 1.00 C ATOM 1137 C LEU A 78 68.685 6.628 9.527 1.00 1.00 C ATOM 1138 O LEU A 78 68.815 5.763 8.684 1.00 1.00 O ATOM 1139 CB LEU A 78 70.130 6.273 11.549 1.00 1.00 C ATOM 1140 CG LEU A 78 70.515 7.675 12.026 1.00 1.00 C ATOM 1141 CD1 LEU A 78 69.926 7.921 13.416 1.00 1.00 C ATOM 1142 CD2 LEU A 78 72.039 7.789 12.091 1.00 1.00 C ATOM 0 H LEU A 78 67.237 4.917 11.771 1.00 1.00 H new ATOM 0 HA LEU A 78 68.117 7.033 11.565 1.00 1.00 H new ATOM 0 HB2 LEU A 78 70.219 5.562 12.370 1.00 1.00 H new ATOM 0 HB3 LEU A 78 70.814 5.944 10.767 1.00 1.00 H new ATOM 0 HG LEU A 78 70.123 8.416 11.330 1.00 1.00 H new ATOM 0 HD11 LEU A 78 70.200 8.920 13.756 1.00 1.00 H new ATOM 0 HD12 LEU A 78 68.840 7.839 13.371 1.00 1.00 H new ATOM 0 HD13 LEU A 78 70.317 7.180 14.113 1.00 1.00 H new ATOM 0 HD21 LEU A 78 72.315 8.787 12.431 1.00 1.00 H new ATOM 0 HD22 LEU A 78 72.430 7.048 12.788 1.00 1.00 H new ATOM 0 HD23 LEU A 78 72.460 7.613 11.101 1.00 1.00 H new