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= -0.4 USER MOD Single : A 62 THR OG1 : rot 108:sc= -2.22! USER MOD Single : A 65 THR OG1 : rot 87:sc= 0.0999 USER MOD Single : A 68 CYS SG : rot 138:sc= -0.889 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -1.64! C(o=-1.6!,f=-7!) USER MOD Single : A 75 HIS : no HD1:sc= -1.03 X(o=-1,f=-0.87) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 80.689 11.823 -3.243 1.00 1.00 N ATOM 878 CA GLY A 59 81.064 10.578 -2.514 1.00 1.00 C ATOM 879 C GLY A 59 80.572 10.668 -1.068 1.00 1.00 C ATOM 880 O GLY A 59 80.003 9.736 -0.537 1.00 1.00 O ATOM 0 HA2 GLY A 59 80.626 9.710 -3.006 1.00 1.00 H new ATOM 0 HA3 GLY A 59 82.145 10.443 -2.534 1.00 1.00 H new ATOM 884 N CYS A 60 80.785 11.788 -0.430 1.00 1.00 N ATOM 885 CA CYS A 60 80.329 11.947 0.980 1.00 1.00 C ATOM 886 C CYS A 60 81.058 10.940 1.873 1.00 1.00 C ATOM 887 O CYS A 60 82.236 10.694 1.714 1.00 1.00 O ATOM 888 CB CYS A 60 78.821 11.702 1.059 1.00 1.00 C ATOM 889 SG CYS A 60 78.016 12.415 -0.397 1.00 1.00 S ATOM 0 H CYS A 60 81.256 12.601 -0.826 1.00 1.00 H new ATOM 0 HA CYS A 60 80.552 12.958 1.320 1.00 1.00 H new ATOM 0 HB2 CYS A 60 78.618 10.632 1.113 1.00 1.00 H new ATOM 0 HB3 CYS A 60 78.416 12.149 1.967 1.00 1.00 H new ATOM 0 HG CYS A 60 76.735 12.205 -0.331 1.00 1.00 H new ATOM 894 N GLY A 61 80.362 10.358 2.814 1.00 1.00 N ATOM 895 CA GLY A 61 81.007 9.367 3.723 1.00 1.00 C ATOM 896 C GLY A 61 80.005 8.269 4.070 1.00 1.00 C ATOM 897 O GLY A 61 79.300 7.765 3.221 1.00 1.00 O ATOM 0 H GLY A 61 79.372 10.527 2.992 1.00 1.00 H new ATOM 0 HA2 GLY A 61 81.885 8.935 3.243 1.00 1.00 H new ATOM 0 HA3 GLY A 61 81.351 9.861 4.632 1.00 1.00 H new ATOM 901 N THR A 62 79.935 7.895 5.315 1.00 1.00 N ATOM 902 CA THR A 62 78.978 6.828 5.717 1.00 1.00 C ATOM 903 C THR A 62 78.510 7.089 7.148 1.00 1.00 C ATOM 904 O THR A 62 79.301 7.282 8.050 1.00 1.00 O ATOM 905 CB THR A 62 79.666 5.458 5.633 1.00 1.00 C ATOM 906 OG1 THR A 62 79.468 4.756 6.852 1.00 1.00 O ATOM 907 CG2 THR A 62 81.164 5.651 5.390 1.00 1.00 C ATOM 0 H THR A 62 80.499 8.281 6.072 1.00 1.00 H new ATOM 0 HA THR A 62 78.118 6.833 5.047 1.00 1.00 H new ATOM 0 HB THR A 62 79.238 4.886 4.810 1.00 1.00 H new ATOM 0 HG1 THR A 62 78.833 4.024 6.708 1.00 1.00 H new ATOM 0 HG21 THR A 62 81.651 4.678 5.331 1.00 1.00 H new ATOM 0 HG22 THR A 62 81.314 6.190 4.455 1.00 1.00 H new ATOM 0 HG23 THR A 62 81.595 6.223 6.212 1.00 1.00 H new ATOM 915 N ASP A 63 77.225 7.105 7.357 1.00 1.00 N ATOM 916 CA ASP A 63 76.689 7.362 8.723 1.00 1.00 C ATOM 917 C ASP A 63 77.400 6.466 9.741 1.00 1.00 C ATOM 918 O ASP A 63 77.886 6.933 10.752 1.00 1.00 O ATOM 919 CB ASP A 63 75.188 7.069 8.743 1.00 1.00 C ATOM 920 CG ASP A 63 74.446 8.146 7.950 1.00 1.00 C ATOM 921 OD1 ASP A 63 74.303 7.977 6.750 1.00 1.00 O ATOM 922 OD2 ASP A 63 74.034 9.122 8.555 1.00 1.00 O ATOM 0 H ASP A 63 76.518 6.951 6.638 1.00 1.00 H new ATOM 0 HA ASP A 63 76.862 8.406 8.986 1.00 1.00 H new ATOM 0 HB2 ASP A 63 74.993 6.087 8.313 1.00 1.00 H new ATOM 0 HB3 ASP A 63 74.825 7.045 9.771 1.00 1.00 H new ATOM 927 N ILE A 64 77.464 5.183 9.495 1.00 1.00 N ATOM 928 CA ILE A 64 78.145 4.283 10.471 1.00 1.00 C ATOM 929 C ILE A 64 79.662 4.346 10.256 1.00 1.00 C ATOM 930 O ILE A 64 80.414 4.565 11.182 1.00 1.00 O ATOM 931 CB ILE A 64 77.627 2.844 10.303 1.00 1.00 C ATOM 932 CG1 ILE A 64 77.700 2.117 11.648 1.00 1.00 C ATOM 933 CG2 ILE A 64 78.491 2.106 9.279 1.00 1.00 C ATOM 934 CD1 ILE A 64 79.125 2.202 12.197 1.00 1.00 C ATOM 0 H ILE A 64 77.079 4.724 8.670 1.00 1.00 H new ATOM 0 HA ILE A 64 77.924 4.610 11.487 1.00 1.00 H new ATOM 0 HB ILE A 64 76.594 2.868 9.956 1.00 1.00 H new ATOM 0 HG12 ILE A 64 77.000 2.564 12.354 1.00 1.00 H new ATOM 0 HG13 ILE A 64 77.407 1.074 11.526 1.00 1.00 H new ATOM 0 HG21 ILE A 64 78.124 1.087 9.160 1.00 1.00 H new ATOM 0 HG22 ILE A 64 78.442 2.623 8.321 1.00 1.00 H new ATOM 0 HG23 ILE A 64 79.524 2.081 9.625 1.00 1.00 H new ATOM 0 HD11 ILE A 64 79.177 1.684 13.155 1.00 1.00 H new ATOM 0 HD12 ILE A 64 79.814 1.735 11.494 1.00 1.00 H new ATOM 0 HD13 ILE A 64 79.400 3.248 12.334 1.00 1.00 H new ATOM 946 N THR A 65 80.100 4.154 9.036 1.00 1.00 N ATOM 947 CA THR A 65 81.560 4.188 8.699 1.00 1.00 C ATOM 948 C THR A 65 81.826 3.128 7.627 1.00 1.00 C ATOM 949 O THR A 65 82.798 3.189 6.901 1.00 1.00 O ATOM 950 CB THR A 65 82.423 3.886 9.936 1.00 1.00 C ATOM 951 OG1 THR A 65 82.480 5.039 10.764 1.00 1.00 O ATOM 952 CG2 THR A 65 83.836 3.503 9.493 1.00 1.00 C ATOM 0 H THR A 65 79.491 3.970 8.238 1.00 1.00 H new ATOM 0 HA THR A 65 81.821 5.183 8.340 1.00 1.00 H new ATOM 0 HB THR A 65 81.983 3.059 10.494 1.00 1.00 H new ATOM 0 HG1 THR A 65 81.715 5.040 11.377 1.00 1.00 H new ATOM 0 HG21 THR A 65 84.447 3.289 10.370 1.00 1.00 H new ATOM 0 HG22 THR A 65 83.791 2.618 8.858 1.00 1.00 H new ATOM 0 HG23 THR A 65 84.279 4.328 8.935 1.00 1.00 H new ATOM 960 N VAL A 66 80.958 2.156 7.527 1.00 1.00 N ATOM 961 CA VAL A 66 81.136 1.082 6.509 1.00 1.00 C ATOM 962 C VAL A 66 79.757 0.546 6.104 1.00 1.00 C ATOM 963 O VAL A 66 79.271 0.821 5.026 1.00 1.00 O ATOM 964 CB VAL A 66 81.983 -0.056 7.100 1.00 1.00 C ATOM 965 CG1 VAL A 66 83.458 0.182 6.773 1.00 1.00 C ATOM 966 CG2 VAL A 66 81.798 -0.092 8.619 1.00 1.00 C ATOM 0 H VAL A 66 80.128 2.060 8.112 1.00 1.00 H new ATOM 0 HA VAL A 66 81.645 1.484 5.633 1.00 1.00 H new ATOM 0 HB VAL A 66 81.665 -1.006 6.671 1.00 1.00 H new ATOM 0 HG11 VAL A 66 84.058 -0.625 7.192 1.00 1.00 H new ATOM 0 HG12 VAL A 66 83.591 0.209 5.692 1.00 1.00 H new ATOM 0 HG13 VAL A 66 83.777 1.132 7.202 1.00 1.00 H new ATOM 0 HG21 VAL A 66 82.398 -0.899 9.040 1.00 1.00 H new ATOM 0 HG22 VAL A 66 82.117 0.858 9.047 1.00 1.00 H new ATOM 0 HG23 VAL A 66 80.747 -0.261 8.854 1.00 1.00 H new ATOM 976 N ILE A 67 79.123 -0.215 6.962 1.00 1.00 N ATOM 977 CA ILE A 67 77.774 -0.768 6.629 1.00 1.00 C ATOM 978 C ILE A 67 76.823 -0.561 7.811 1.00 1.00 C ATOM 979 O ILE A 67 76.806 -1.333 8.750 1.00 1.00 O ATOM 980 CB ILE A 67 77.889 -2.268 6.341 1.00 1.00 C ATOM 981 CG1 ILE A 67 78.666 -2.478 5.039 1.00 1.00 C ATOM 982 CG2 ILE A 67 76.490 -2.870 6.201 1.00 1.00 C ATOM 983 CD1 ILE A 67 77.919 -1.807 3.885 1.00 1.00 C ATOM 0 H ILE A 67 79.482 -0.477 7.880 1.00 1.00 H new ATOM 0 HA ILE A 67 77.386 -0.252 5.751 1.00 1.00 H new ATOM 0 HB ILE A 67 78.414 -2.756 7.162 1.00 1.00 H new ATOM 0 HG12 ILE A 67 79.668 -2.059 5.130 1.00 1.00 H new ATOM 0 HG13 ILE A 67 78.782 -3.543 4.840 1.00 1.00 H new ATOM 0 HG21 ILE A 67 76.572 -3.937 5.996 1.00 1.00 H new ATOM 0 HG22 ILE A 67 75.935 -2.720 7.127 1.00 1.00 H new ATOM 0 HG23 ILE A 67 75.965 -2.382 5.380 1.00 1.00 H new ATOM 0 HD11 ILE A 67 78.472 -1.956 2.958 1.00 1.00 H new ATOM 0 HD12 ILE A 67 76.926 -2.246 3.790 1.00 1.00 H new ATOM 0 HD13 ILE A 67 77.826 -0.739 4.084 1.00 1.00 H new ATOM 995 N CYS A 68 76.032 0.476 7.773 1.00 1.00 N ATOM 996 CA CYS A 68 75.083 0.738 8.890 1.00 1.00 C ATOM 997 C CYS A 68 74.073 -0.412 8.982 1.00 1.00 C ATOM 998 O CYS A 68 73.777 -1.066 8.001 1.00 1.00 O ATOM 999 CB CYS A 68 74.340 2.047 8.616 1.00 1.00 C ATOM 1000 SG CYS A 68 73.191 1.812 7.237 1.00 1.00 S ATOM 0 H CYS A 68 76.003 1.155 7.013 1.00 1.00 H new ATOM 0 HA CYS A 68 75.631 0.814 9.829 1.00 1.00 H new ATOM 0 HB2 CYS A 68 73.796 2.362 9.507 1.00 1.00 H new ATOM 0 HB3 CYS A 68 75.051 2.839 8.380 1.00 1.00 H new ATOM 0 HG CYS A 68 72.065 2.405 7.504 1.00 1.00 H new ATOM 1005 N PRO A 69 73.556 -0.674 10.162 1.00 1.00 N ATOM 1006 CA PRO A 69 72.577 -1.781 10.387 1.00 1.00 C ATOM 1007 C PRO A 69 71.162 -1.467 9.881 1.00 1.00 C ATOM 1008 O PRO A 69 70.462 -2.344 9.415 1.00 1.00 O ATOM 1009 CB PRO A 69 72.572 -1.946 11.909 1.00 1.00 C ATOM 1010 CG PRO A 69 72.920 -0.595 12.440 1.00 1.00 C ATOM 1011 CD PRO A 69 73.845 0.056 11.408 1.00 1.00 C ATOM 0 HA PRO A 69 72.866 -2.677 9.837 1.00 1.00 H new ATOM 0 HB2 PRO A 69 71.596 -2.273 12.268 1.00 1.00 H new ATOM 0 HB3 PRO A 69 73.297 -2.695 12.228 1.00 1.00 H new ATOM 0 HG2 PRO A 69 72.023 0.006 12.589 1.00 1.00 H new ATOM 0 HG3 PRO A 69 73.415 -0.675 13.408 1.00 1.00 H new ATOM 0 HD2 PRO A 69 73.640 1.121 11.303 1.00 1.00 H new ATOM 0 HD3 PRO A 69 74.893 -0.040 11.694 1.00 1.00 H new ATOM 1019 N TRP A 70 70.718 -0.240 9.974 1.00 1.00 N ATOM 1020 CA TRP A 70 69.336 0.068 9.499 1.00 1.00 C ATOM 1021 C TRP A 70 69.234 -0.187 7.991 1.00 1.00 C ATOM 1022 O TRP A 70 68.326 0.282 7.335 1.00 1.00 O ATOM 1023 CB TRP A 70 68.964 1.527 9.813 1.00 1.00 C ATOM 1024 CG TRP A 70 70.204 2.359 9.884 1.00 1.00 C ATOM 1025 CD1 TRP A 70 70.797 2.960 8.828 1.00 1.00 C ATOM 1026 CD2 TRP A 70 71.011 2.693 11.052 1.00 1.00 C ATOM 1027 NE1 TRP A 70 71.916 3.641 9.270 1.00 1.00 N ATOM 1028 CE2 TRP A 70 72.091 3.508 10.633 1.00 1.00 C ATOM 1029 CE3 TRP A 70 70.912 2.373 12.416 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 73.040 3.986 11.541 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 71.862 2.851 13.330 1.00 1.00 C ATOM 1032 CH2 TRP A 70 72.924 3.656 12.895 1.00 1.00 C ATOM 0 H TRP A 70 71.242 0.550 10.351 1.00 1.00 H new ATOM 0 HA TRP A 70 68.637 -0.585 10.022 1.00 1.00 H new ATOM 0 HB2 TRP A 70 68.297 1.916 9.044 1.00 1.00 H new ATOM 0 HB3 TRP A 70 68.425 1.579 10.759 1.00 1.00 H new ATOM 0 HD1 TRP A 70 70.453 2.915 7.805 1.00 1.00 H new ATOM 0 HE1 TRP A 70 72.537 4.176 8.663 1.00 1.00 H new ATOM 0 HE3 TRP A 70 70.098 1.754 12.764 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 73.856 4.605 11.200 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 71.775 2.597 14.376 1.00 1.00 H new ATOM 0 HH2 TRP A 70 73.652 4.021 13.605 1.00 1.00 H new ATOM 1043 N GLU A 71 70.149 -0.939 7.440 1.00 1.00 N ATOM 1044 CA GLU A 71 70.095 -1.238 5.981 1.00 1.00 C ATOM 1045 C GLU A 71 70.930 -2.487 5.700 1.00 1.00 C ATOM 1046 O GLU A 71 71.428 -2.683 4.609 1.00 1.00 O ATOM 1047 CB GLU A 71 70.658 -0.054 5.186 1.00 1.00 C ATOM 1048 CG GLU A 71 69.604 1.050 5.089 1.00 1.00 C ATOM 1049 CD GLU A 71 69.838 1.871 3.819 1.00 1.00 C ATOM 1050 OE1 GLU A 71 69.714 1.309 2.743 1.00 1.00 O ATOM 1051 OE2 GLU A 71 70.137 3.047 3.944 1.00 1.00 O ATOM 0 H GLU A 71 70.933 -1.360 7.939 1.00 1.00 H new ATOM 0 HA GLU A 71 69.061 -1.407 5.680 1.00 1.00 H new ATOM 0 HB2 GLU A 71 71.556 0.329 5.672 1.00 1.00 H new ATOM 0 HB3 GLU A 71 70.950 -0.380 4.188 1.00 1.00 H new ATOM 0 HG2 GLU A 71 68.605 0.613 5.073 1.00 1.00 H new ATOM 0 HG3 GLU A 71 69.656 1.695 5.966 1.00 1.00 H new ATOM 1058 N ALA A 72 71.087 -3.335 6.680 1.00 1.00 N ATOM 1059 CA ALA A 72 71.890 -4.573 6.476 1.00 1.00 C ATOM 1060 C ALA A 72 71.191 -5.472 5.455 1.00 1.00 C ATOM 1061 O ALA A 72 70.176 -6.078 5.738 1.00 1.00 O ATOM 1062 CB ALA A 72 72.024 -5.318 7.806 1.00 1.00 C ATOM 0 H ALA A 72 70.693 -3.223 7.614 1.00 1.00 H new ATOM 0 HA ALA A 72 72.881 -4.307 6.107 1.00 1.00 H new ATOM 0 HB1 ALA A 72 72.611 -6.224 7.658 1.00 1.00 H new ATOM 0 HB2 ALA A 72 72.522 -4.677 8.533 1.00 1.00 H new ATOM 0 HB3 ALA A 72 71.034 -5.584 8.175 1.00 1.00 H new ATOM 1068 N CYS A 73 71.726 -5.565 4.268 1.00 1.00 N ATOM 1069 CA CYS A 73 71.091 -6.425 3.231 1.00 1.00 C ATOM 1070 C CYS A 73 71.299 -7.898 3.592 1.00 1.00 C ATOM 1071 O CYS A 73 71.959 -8.634 2.885 1.00 1.00 O ATOM 1072 CB CYS A 73 71.727 -6.133 1.868 1.00 1.00 C ATOM 1073 SG CYS A 73 70.526 -6.468 0.556 1.00 1.00 S ATOM 0 H CYS A 73 72.575 -5.083 3.972 1.00 1.00 H new ATOM 0 HA CYS A 73 70.023 -6.213 3.185 1.00 1.00 H new ATOM 0 HB2 CYS A 73 72.051 -5.093 1.822 1.00 1.00 H new ATOM 0 HB3 CYS A 73 72.615 -6.750 1.729 1.00 1.00 H new ATOM 0 HG CYS A 73 71.065 -6.218 -0.600 1.00 1.00 H new ATOM 1078 N ASN A 74 70.742 -8.336 4.688 1.00 1.00 N ATOM 1079 CA ASN A 74 70.909 -9.760 5.093 1.00 1.00 C ATOM 1080 C ASN A 74 72.394 -10.128 5.056 1.00 1.00 C ATOM 1081 O ASN A 74 73.100 -10.000 6.037 1.00 1.00 O ATOM 1082 CB ASN A 74 70.136 -10.661 4.128 1.00 1.00 C ATOM 1083 CG ASN A 74 70.406 -12.127 4.470 1.00 1.00 C ATOM 1084 OD1 ASN A 74 71.436 -12.666 4.115 1.00 1.00 O ATOM 1085 ND2 ASN A 74 69.518 -12.801 5.149 1.00 1.00 N ATOM 0 H ASN A 74 70.178 -7.768 5.321 1.00 1.00 H new ATOM 0 HA ASN A 74 70.524 -9.898 6.103 1.00 1.00 H new ATOM 0 HB2 ASN A 74 69.068 -10.452 4.195 1.00 1.00 H new ATOM 0 HB3 ASN A 74 70.437 -10.455 3.101 1.00 1.00 H new ATOM 0 HD21 ASN A 74 69.689 -13.779 5.381 1.00 1.00 H new ATOM 0 HD22 ASN A 74 68.653 -12.349 5.447 1.00 1.00 H new ATOM 1092 N HIS A 75 72.875 -10.583 3.931 1.00 1.00 N ATOM 1093 CA HIS A 75 74.315 -10.957 3.833 1.00 1.00 C ATOM 1094 C HIS A 75 74.764 -10.885 2.371 1.00 1.00 C ATOM 1095 O HIS A 75 75.404 -11.784 1.864 1.00 1.00 O ATOM 1096 CB HIS A 75 74.511 -12.381 4.355 1.00 1.00 C ATOM 1097 CG HIS A 75 75.959 -12.766 4.231 1.00 1.00 C ATOM 1098 ND1 HIS A 75 76.360 -14.076 4.013 1.00 1.00 N ATOM 1099 CD2 HIS A 75 77.115 -12.025 4.291 1.00 1.00 C ATOM 1100 CE1 HIS A 75 77.703 -14.086 3.951 1.00 1.00 C ATOM 1101 NE2 HIS A 75 78.212 -12.863 4.114 1.00 1.00 N ATOM 0 H HIS A 75 72.334 -10.712 3.076 1.00 1.00 H new ATOM 0 HA HIS A 75 74.909 -10.266 4.431 1.00 1.00 H new ATOM 0 HB2 HIS A 75 74.195 -12.445 5.396 1.00 1.00 H new ATOM 0 HB3 HIS A 75 73.889 -13.076 3.790 1.00 1.00 H new ATOM 0 HD2 HIS A 75 77.164 -10.958 4.451 1.00 1.00 H new ATOM 0 HE1 HIS A 75 78.296 -14.974 3.789 1.00 1.00 H new ATOM 0 HE2 HIS A 75 79.197 -12.598 4.110 1.00 1.00 H new ATOM 1110 N CYS A 76 74.434 -9.822 1.690 1.00 1.00 N ATOM 1111 CA CYS A 76 74.845 -9.696 0.263 1.00 1.00 C ATOM 1112 C CYS A 76 74.512 -10.992 -0.480 1.00 1.00 C ATOM 1113 O CYS A 76 75.370 -11.819 -0.717 1.00 1.00 O ATOM 1114 CB CYS A 76 76.351 -9.437 0.187 1.00 1.00 C ATOM 1115 SG CYS A 76 76.748 -7.913 1.079 1.00 1.00 S ATOM 0 H CYS A 76 73.898 -9.036 2.059 1.00 1.00 H new ATOM 0 HA CYS A 76 74.310 -8.865 -0.197 1.00 1.00 H new ATOM 0 HB2 CYS A 76 76.897 -10.276 0.618 1.00 1.00 H new ATOM 0 HB3 CYS A 76 76.664 -9.354 -0.854 1.00 1.00 H new ATOM 0 HG CYS A 76 78.028 -7.694 1.016 1.00 1.00 H new ATOM 1120 N GLU A 77 73.274 -11.176 -0.849 1.00 1.00 N ATOM 1121 CA GLU A 77 72.891 -12.420 -1.574 1.00 1.00 C ATOM 1122 C GLU A 77 73.761 -12.573 -2.823 1.00 1.00 C ATOM 1123 O GLU A 77 73.997 -11.626 -3.547 1.00 1.00 O ATOM 1124 CB GLU A 77 71.419 -12.339 -1.986 1.00 1.00 C ATOM 1125 CG GLU A 77 70.538 -12.335 -0.735 1.00 1.00 C ATOM 1126 CD GLU A 77 70.503 -13.740 -0.131 1.00 1.00 C ATOM 1127 OE1 GLU A 77 70.443 -14.691 -0.893 1.00 1.00 O ATOM 1128 OE2 GLU A 77 70.537 -13.842 1.085 1.00 1.00 O ATOM 0 H GLU A 77 72.512 -10.519 -0.680 1.00 1.00 H new ATOM 0 HA GLU A 77 73.039 -13.280 -0.920 1.00 1.00 H new ATOM 0 HB2 GLU A 77 71.243 -11.436 -2.570 1.00 1.00 H new ATOM 0 HB3 GLU A 77 71.161 -13.186 -2.622 1.00 1.00 H new ATOM 0 HG2 GLU A 77 70.926 -11.624 -0.006 1.00 1.00 H new ATOM 0 HG3 GLU A 77 69.529 -12.012 -0.989 1.00 1.00 H new ATOM 1135 N LEU A 78 74.240 -13.760 -3.082 1.00 1.00 N ATOM 1136 CA LEU A 78 75.096 -13.978 -4.284 1.00 1.00 C ATOM 1137 C LEU A 78 76.431 -13.246 -4.097 1.00 1.00 C ATOM 1138 O LEU A 78 77.478 -13.858 -4.022 1.00 1.00 O ATOM 1139 CB LEU A 78 74.370 -13.444 -5.532 1.00 1.00 C ATOM 1140 CG LEU A 78 74.412 -14.498 -6.639 1.00 1.00 C ATOM 1141 CD1 LEU A 78 73.487 -14.077 -7.782 1.00 1.00 C ATOM 1142 CD2 LEU A 78 75.844 -14.627 -7.165 1.00 1.00 C ATOM 0 H LEU A 78 74.075 -14.590 -2.512 1.00 1.00 H new ATOM 0 HA LEU A 78 75.288 -15.043 -4.412 1.00 1.00 H new ATOM 0 HB2 LEU A 78 73.336 -13.200 -5.287 1.00 1.00 H new ATOM 0 HB3 LEU A 78 74.843 -12.523 -5.874 1.00 1.00 H new ATOM 0 HG LEU A 78 74.082 -15.457 -6.239 1.00 1.00 H new ATOM 0 HD11 LEU A 78 73.518 -14.829 -8.571 1.00 1.00 H new ATOM 0 HD12 LEU A 78 72.467 -13.984 -7.409 1.00 1.00 H new ATOM 0 HD13 LEU A 78 73.816 -13.118 -8.182 1.00 1.00 H new ATOM 0 HD21 LEU A 78 75.875 -15.378 -7.954 1.00 1.00 H new ATOM 0 HD22 LEU A 78 76.173 -13.667 -7.564 1.00 1.00 H new ATOM 0 HD23 LEU A 78 76.505 -14.927 -6.352 1.00 1.00 H new