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 -42:sc= 0.838 USER MOD Set 1.2: A 65 THR OG1 : rot 73:sc= 0.205 USER MOD Single : A 60 CYS SG : rot 55:sc= 0.228 USER MOD Single : A 68 CYS SG : rot 153:sc= -1.04 USER MOD Single : A 73 CYS SG : rot -15:sc= -0.8 USER MOD Single : A 74 ASN : amide:sc= -0.978 K(o=-0.98,f=-2.6!) USER MOD Single : A 75 HIS : no HD1:sc= -0.0696 X(o=-0.07,f=0) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 68.050 10.867 -5.782 1.00 1.00 N ATOM 878 CA GLY A 59 67.921 10.944 -7.265 1.00 1.00 C ATOM 879 C GLY A 59 67.641 9.548 -7.826 1.00 1.00 C ATOM 880 O GLY A 59 66.588 9.288 -8.374 1.00 1.00 O ATOM 0 HA2 GLY A 59 67.114 11.625 -7.536 1.00 1.00 H new ATOM 0 HA3 GLY A 59 68.836 11.346 -7.700 1.00 1.00 H new ATOM 884 N CYS A 60 68.576 8.646 -7.691 1.00 1.00 N ATOM 885 CA CYS A 60 68.366 7.265 -8.214 1.00 1.00 C ATOM 886 C CYS A 60 67.808 6.381 -7.096 1.00 1.00 C ATOM 887 O CYS A 60 66.648 6.019 -7.098 1.00 1.00 O ATOM 888 CB CYS A 60 69.702 6.694 -8.706 1.00 1.00 C ATOM 889 SG CYS A 60 71.055 7.759 -8.148 1.00 1.00 S ATOM 0 H CYS A 60 69.477 8.806 -7.241 1.00 1.00 H new ATOM 0 HA CYS A 60 67.660 7.291 -9.044 1.00 1.00 H new ATOM 0 HB2 CYS A 60 69.840 5.682 -8.324 1.00 1.00 H new ATOM 0 HB3 CYS A 60 69.703 6.627 -9.794 1.00 1.00 H new ATOM 0 HG CYS A 60 70.993 7.899 -6.857 1.00 1.00 H new ATOM 894 N GLY A 61 68.626 6.034 -6.144 1.00 1.00 N ATOM 895 CA GLY A 61 68.149 5.174 -5.024 1.00 1.00 C ATOM 896 C GLY A 61 69.012 5.426 -3.787 1.00 1.00 C ATOM 897 O GLY A 61 69.792 4.587 -3.381 1.00 1.00 O ATOM 0 H GLY A 61 69.607 6.309 -6.092 1.00 1.00 H new ATOM 0 HA2 GLY A 61 67.104 5.392 -4.803 1.00 1.00 H new ATOM 0 HA3 GLY A 61 68.201 4.123 -5.310 1.00 1.00 H new ATOM 901 N THR A 62 68.880 6.576 -3.183 1.00 1.00 N ATOM 902 CA THR A 62 69.695 6.880 -1.973 1.00 1.00 C ATOM 903 C THR A 62 68.942 7.872 -1.084 1.00 1.00 C ATOM 904 O THR A 62 69.494 8.430 -0.157 1.00 1.00 O ATOM 905 CB THR A 62 71.033 7.491 -2.397 1.00 1.00 C ATOM 906 OG1 THR A 62 71.870 7.629 -1.258 1.00 1.00 O ATOM 907 CG2 THR A 62 70.793 8.864 -3.027 1.00 1.00 C ATOM 0 H THR A 62 68.243 7.317 -3.475 1.00 1.00 H new ATOM 0 HA THR A 62 69.875 5.959 -1.418 1.00 1.00 H new ATOM 0 HB THR A 62 71.516 6.840 -3.126 1.00 1.00 H new ATOM 0 HG1 THR A 62 71.343 7.966 -0.504 1.00 1.00 H new ATOM 0 HG21 THR A 62 71.747 9.298 -3.328 1.00 1.00 H new ATOM 0 HG22 THR A 62 70.151 8.756 -3.901 1.00 1.00 H new ATOM 0 HG23 THR A 62 70.310 9.518 -2.301 1.00 1.00 H new ATOM 915 N ASP A 63 67.686 8.096 -1.356 1.00 1.00 N ATOM 916 CA ASP A 63 66.908 9.052 -0.520 1.00 1.00 C ATOM 917 C ASP A 63 67.049 8.665 0.953 1.00 1.00 C ATOM 918 O ASP A 63 66.720 9.428 1.839 1.00 1.00 O ATOM 919 CB ASP A 63 65.431 9.005 -0.922 1.00 1.00 C ATOM 920 CG ASP A 63 64.863 7.617 -0.622 1.00 1.00 C ATOM 921 OD1 ASP A 63 65.525 6.644 -0.946 1.00 1.00 O ATOM 922 OD2 ASP A 63 63.775 7.549 -0.073 1.00 1.00 O ATOM 0 H ASP A 63 67.167 7.660 -2.118 1.00 1.00 H new ATOM 0 HA ASP A 63 67.290 10.062 -0.672 1.00 1.00 H new ATOM 0 HB2 ASP A 63 64.871 9.764 -0.377 1.00 1.00 H new ATOM 0 HB3 ASP A 63 65.325 9.231 -1.983 1.00 1.00 H new ATOM 927 N ILE A 64 67.537 7.481 1.221 1.00 1.00 N ATOM 928 CA ILE A 64 67.699 7.036 2.636 1.00 1.00 C ATOM 929 C ILE A 64 69.179 7.036 3.019 1.00 1.00 C ATOM 930 O ILE A 64 69.565 7.625 4.005 1.00 1.00 O ATOM 931 CB ILE A 64 67.133 5.626 2.799 1.00 1.00 C ATOM 932 CG1 ILE A 64 65.644 5.632 2.447 1.00 1.00 C ATOM 933 CG2 ILE A 64 67.312 5.168 4.248 1.00 1.00 C ATOM 934 CD1 ILE A 64 64.832 6.072 3.668 1.00 1.00 C ATOM 0 H ILE A 64 67.831 6.802 0.518 1.00 1.00 H new ATOM 0 HA ILE A 64 67.160 7.724 3.287 1.00 1.00 H new ATOM 0 HB ILE A 64 67.662 4.943 2.134 1.00 1.00 H new ATOM 0 HG12 ILE A 64 65.460 6.308 1.612 1.00 1.00 H new ATOM 0 HG13 ILE A 64 65.331 4.638 2.128 1.00 1.00 H new ATOM 0 HG21 ILE A 64 66.908 4.162 4.364 1.00 1.00 H new ATOM 0 HG22 ILE A 64 68.372 5.165 4.500 1.00 1.00 H new ATOM 0 HG23 ILE A 64 66.783 5.850 4.913 1.00 1.00 H new ATOM 0 HD11 ILE A 64 63.771 6.076 3.417 1.00 1.00 H new ATOM 0 HD12 ILE A 64 65.008 5.379 4.491 1.00 1.00 H new ATOM 0 HD13 ILE A 64 65.138 7.075 3.967 1.00 1.00 H new ATOM 946 N THR A 65 70.005 6.373 2.258 1.00 1.00 N ATOM 947 CA THR A 65 71.458 6.325 2.591 1.00 1.00 C ATOM 948 C THR A 65 71.640 5.595 3.918 1.00 1.00 C ATOM 949 O THR A 65 72.208 4.522 3.975 1.00 1.00 O ATOM 950 CB THR A 65 72.020 7.741 2.719 1.00 1.00 C ATOM 951 OG1 THR A 65 71.610 8.514 1.600 1.00 1.00 O ATOM 952 CG2 THR A 65 73.548 7.683 2.770 1.00 1.00 C ATOM 0 H THR A 65 69.737 5.861 1.418 1.00 1.00 H new ATOM 0 HA THR A 65 71.989 5.802 1.795 1.00 1.00 H new ATOM 0 HB THR A 65 71.646 8.200 3.634 1.00 1.00 H new ATOM 0 HG1 THR A 65 70.658 8.732 1.684 1.00 1.00 H new ATOM 0 HG21 THR A 65 73.948 8.693 2.861 1.00 1.00 H new ATOM 0 HG22 THR A 65 73.861 7.090 3.629 1.00 1.00 H new ATOM 0 HG23 THR A 65 73.925 7.225 1.856 1.00 1.00 H new ATOM 960 N VAL A 66 71.158 6.165 4.990 1.00 1.00 N ATOM 961 CA VAL A 66 71.301 5.494 6.309 1.00 1.00 C ATOM 962 C VAL A 66 70.879 4.033 6.160 1.00 1.00 C ATOM 963 O VAL A 66 71.709 3.151 6.057 1.00 1.00 O ATOM 964 CB VAL A 66 70.418 6.197 7.352 1.00 1.00 C ATOM 965 CG1 VAL A 66 71.068 6.084 8.732 1.00 1.00 C ATOM 966 CG2 VAL A 66 70.269 7.674 6.980 1.00 1.00 C ATOM 0 H VAL A 66 70.674 7.063 5.007 1.00 1.00 H new ATOM 0 HA VAL A 66 72.337 5.546 6.644 1.00 1.00 H new ATOM 0 HB VAL A 66 69.436 5.725 7.373 1.00 1.00 H new ATOM 0 HG11 VAL A 66 70.441 6.583 9.471 1.00 1.00 H new ATOM 0 HG12 VAL A 66 71.176 5.033 8.998 1.00 1.00 H new ATOM 0 HG13 VAL A 66 72.050 6.556 8.711 1.00 1.00 H new ATOM 0 HG21 VAL A 66 69.643 8.174 7.719 1.00 1.00 H new ATOM 0 HG22 VAL A 66 71.252 8.145 6.959 1.00 1.00 H new ATOM 0 HG23 VAL A 66 69.806 7.757 5.997 1.00 1.00 H new ATOM 976 N ILE A 67 69.598 3.766 6.128 1.00 1.00 N ATOM 977 CA ILE A 67 69.142 2.353 5.964 1.00 1.00 C ATOM 978 C ILE A 67 67.999 2.275 4.948 1.00 1.00 C ATOM 979 O ILE A 67 66.837 2.308 5.302 1.00 1.00 O ATOM 980 CB ILE A 67 68.645 1.807 7.306 1.00 1.00 C ATOM 981 CG1 ILE A 67 69.799 1.801 8.311 1.00 1.00 C ATOM 982 CG2 ILE A 67 68.127 0.380 7.117 1.00 1.00 C ATOM 983 CD1 ILE A 67 69.428 2.661 9.520 1.00 1.00 C ATOM 0 H ILE A 67 68.854 4.459 6.208 1.00 1.00 H new ATOM 0 HA ILE A 67 69.985 1.760 5.609 1.00 1.00 H new ATOM 0 HB ILE A 67 67.839 2.439 7.679 1.00 1.00 H new ATOM 0 HG12 ILE A 67 70.013 0.781 8.629 1.00 1.00 H new ATOM 0 HG13 ILE A 67 70.705 2.185 7.843 1.00 1.00 H new ATOM 0 HG21 ILE A 67 67.773 -0.008 8.072 1.00 1.00 H new ATOM 0 HG22 ILE A 67 67.306 0.383 6.400 1.00 1.00 H new ATOM 0 HG23 ILE A 67 68.932 -0.253 6.744 1.00 1.00 H new ATOM 0 HD11 ILE A 67 70.250 2.657 10.236 1.00 1.00 H new ATOM 0 HD12 ILE A 67 69.236 3.683 9.194 1.00 1.00 H new ATOM 0 HD13 ILE A 67 68.533 2.257 9.993 1.00 1.00 H new ATOM 995 N CYS A 68 68.320 2.137 3.693 1.00 1.00 N ATOM 996 CA CYS A 68 67.259 2.018 2.653 1.00 1.00 C ATOM 997 C CYS A 68 66.578 0.653 2.793 1.00 1.00 C ATOM 998 O CYS A 68 67.150 -0.279 3.323 1.00 1.00 O ATOM 999 CB CYS A 68 67.900 2.128 1.264 1.00 1.00 C ATOM 1000 SG CYS A 68 69.652 1.687 1.376 1.00 1.00 S ATOM 0 H CYS A 68 69.276 2.101 3.340 1.00 1.00 H new ATOM 0 HA CYS A 68 66.523 2.812 2.778 1.00 1.00 H new ATOM 0 HB2 CYS A 68 67.391 1.467 0.563 1.00 1.00 H new ATOM 0 HB3 CYS A 68 67.793 3.143 0.881 1.00 1.00 H new ATOM 0 HG CYS A 68 70.058 1.227 0.230 1.00 1.00 H new ATOM 1005 N PRO A 69 65.369 0.525 2.315 1.00 1.00 N ATOM 1006 CA PRO A 69 64.621 -0.762 2.389 1.00 1.00 C ATOM 1007 C PRO A 69 65.254 -1.831 1.493 1.00 1.00 C ATOM 1008 O PRO A 69 65.469 -2.952 1.909 1.00 1.00 O ATOM 1009 CB PRO A 69 63.209 -0.404 1.907 1.00 1.00 C ATOM 1010 CG PRO A 69 63.366 0.844 1.101 1.00 1.00 C ATOM 1011 CD PRO A 69 64.586 1.582 1.656 1.00 1.00 C ATOM 0 HA PRO A 69 64.626 -1.185 3.394 1.00 1.00 H new ATOM 0 HB2 PRO A 69 62.784 -1.208 1.306 1.00 1.00 H new ATOM 0 HB3 PRO A 69 62.536 -0.245 2.749 1.00 1.00 H new ATOM 0 HG2 PRO A 69 63.505 0.607 0.046 1.00 1.00 H new ATOM 0 HG3 PRO A 69 62.473 1.465 1.173 1.00 1.00 H new ATOM 0 HD2 PRO A 69 65.156 2.065 0.862 1.00 1.00 H new ATOM 0 HD3 PRO A 69 64.295 2.362 2.360 1.00 1.00 H new ATOM 1019 N TRP A 70 65.572 -1.490 0.272 1.00 1.00 N ATOM 1020 CA TRP A 70 66.208 -2.492 -0.628 1.00 1.00 C ATOM 1021 C TRP A 70 67.584 -2.852 -0.063 1.00 1.00 C ATOM 1022 O TRP A 70 68.348 -3.578 -0.667 1.00 1.00 O ATOM 1023 CB TRP A 70 66.358 -1.913 -2.043 1.00 1.00 C ATOM 1024 CG TRP A 70 66.514 -0.428 -1.964 1.00 1.00 C ATOM 1025 CD1 TRP A 70 67.673 0.218 -1.701 1.00 1.00 C ATOM 1026 CD2 TRP A 70 65.501 0.605 -2.143 1.00 1.00 C ATOM 1027 NE1 TRP A 70 67.438 1.580 -1.708 1.00 1.00 N ATOM 1028 CE2 TRP A 70 66.115 1.870 -1.975 1.00 1.00 C ATOM 1029 CE3 TRP A 70 64.126 0.568 -2.432 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 65.387 3.057 -2.090 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 63.392 1.758 -2.548 1.00 1.00 C ATOM 1032 CH2 TRP A 70 64.019 2.999 -2.378 1.00 1.00 C ATOM 0 H TRP A 70 65.420 -0.568 -0.137 1.00 1.00 H new ATOM 0 HA TRP A 70 65.584 -3.384 -0.685 1.00 1.00 H new ATOM 0 HB2 TRP A 70 67.224 -2.354 -2.537 1.00 1.00 H new ATOM 0 HB3 TRP A 70 65.485 -2.165 -2.645 1.00 1.00 H new ATOM 0 HD1 TRP A 70 68.627 -0.254 -1.516 1.00 1.00 H new ATOM 0 HE1 TRP A 70 68.155 2.285 -1.537 1.00 1.00 H new ATOM 0 HE3 TRP A 70 63.631 -0.383 -2.566 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 65.876 4.011 -1.958 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 62.336 1.717 -2.770 1.00 1.00 H new ATOM 0 HH2 TRP A 70 63.447 3.910 -2.469 1.00 1.00 H new ATOM 1043 N GLU A 71 67.899 -2.346 1.099 1.00 1.00 N ATOM 1044 CA GLU A 71 69.216 -2.648 1.721 1.00 1.00 C ATOM 1045 C GLU A 71 69.120 -2.358 3.223 1.00 1.00 C ATOM 1046 O GLU A 71 69.290 -1.240 3.668 1.00 1.00 O ATOM 1047 CB GLU A 71 70.297 -1.778 1.057 1.00 1.00 C ATOM 1048 CG GLU A 71 71.448 -1.540 2.036 1.00 1.00 C ATOM 1049 CD GLU A 71 71.847 -2.866 2.687 1.00 1.00 C ATOM 1050 OE1 GLU A 71 71.660 -3.893 2.056 1.00 1.00 O ATOM 1051 OE2 GLU A 71 72.332 -2.831 3.806 1.00 1.00 O ATOM 0 H GLU A 71 67.295 -1.733 1.646 1.00 1.00 H new ATOM 0 HA GLU A 71 69.484 -3.695 1.579 1.00 1.00 H new ATOM 0 HB2 GLU A 71 70.669 -2.268 0.157 1.00 1.00 H new ATOM 0 HB3 GLU A 71 69.869 -0.825 0.747 1.00 1.00 H new ATOM 0 HG2 GLU A 71 72.301 -1.108 1.513 1.00 1.00 H new ATOM 0 HG3 GLU A 71 71.147 -0.823 2.800 1.00 1.00 H new ATOM 1058 N ALA A 72 68.828 -3.361 4.005 1.00 1.00 N ATOM 1059 CA ALA A 72 68.705 -3.154 5.474 1.00 1.00 C ATOM 1060 C ALA A 72 70.100 -3.062 6.096 1.00 1.00 C ATOM 1061 O ALA A 72 70.568 -3.981 6.739 1.00 1.00 O ATOM 1062 CB ALA A 72 67.943 -4.330 6.086 1.00 1.00 C ATOM 0 H ALA A 72 68.669 -4.317 3.688 1.00 1.00 H new ATOM 0 HA ALA A 72 68.164 -2.229 5.671 1.00 1.00 H new ATOM 0 HB1 ALA A 72 67.850 -4.183 7.162 1.00 1.00 H new ATOM 0 HB2 ALA A 72 66.950 -4.391 5.641 1.00 1.00 H new ATOM 0 HB3 ALA A 72 68.485 -5.255 5.892 1.00 1.00 H new ATOM 1068 N CYS A 73 70.768 -1.958 5.906 1.00 1.00 N ATOM 1069 CA CYS A 73 72.135 -1.800 6.479 1.00 1.00 C ATOM 1070 C CYS A 73 72.059 -1.837 8.007 1.00 1.00 C ATOM 1071 O CYS A 73 73.034 -2.109 8.679 1.00 1.00 O ATOM 1072 CB CYS A 73 72.719 -0.461 6.027 1.00 1.00 C ATOM 1073 SG CYS A 73 74.346 -0.226 6.784 1.00 1.00 S ATOM 0 H CYS A 73 70.425 -1.156 5.377 1.00 1.00 H new ATOM 0 HA CYS A 73 72.773 -2.613 6.132 1.00 1.00 H new ATOM 0 HB2 CYS A 73 72.805 -0.438 4.941 1.00 1.00 H new ATOM 0 HB3 CYS A 73 72.053 0.353 6.312 1.00 1.00 H new ATOM 0 HG CYS A 73 74.494 -1.067 7.765 1.00 1.00 H new ATOM 1078 N ASN A 74 70.910 -1.564 8.563 1.00 1.00 N ATOM 1079 CA ASN A 74 70.777 -1.582 10.049 1.00 1.00 C ATOM 1080 C ASN A 74 71.426 -2.851 10.609 1.00 1.00 C ATOM 1081 O ASN A 74 71.686 -2.953 11.791 1.00 1.00 O ATOM 1082 CB ASN A 74 69.294 -1.558 10.431 1.00 1.00 C ATOM 1083 CG ASN A 74 69.150 -1.785 11.937 1.00 1.00 C ATOM 1084 OD1 ASN A 74 69.244 -2.901 12.407 1.00 1.00 O ATOM 1085 ND2 ASN A 74 68.926 -0.765 12.720 1.00 1.00 N ATOM 0 H ASN A 74 70.058 -1.329 8.054 1.00 1.00 H new ATOM 0 HA ASN A 74 71.275 -0.706 10.465 1.00 1.00 H new ATOM 0 HB2 ASN A 74 68.852 -0.601 10.153 1.00 1.00 H new ATOM 0 HB3 ASN A 74 68.754 -2.330 9.883 1.00 1.00 H new ATOM 0 HD21 ASN A 74 68.830 -0.905 13.726 1.00 1.00 H new ATOM 0 HD22 ASN A 74 68.847 0.173 12.326 1.00 1.00 H new ATOM 1092 N HIS A 75 71.685 -3.820 9.770 1.00 1.00 N ATOM 1093 CA HIS A 75 72.314 -5.085 10.254 1.00 1.00 C ATOM 1094 C HIS A 75 73.781 -5.136 9.822 1.00 1.00 C ATOM 1095 O HIS A 75 74.661 -5.390 10.620 1.00 1.00 O ATOM 1096 CB HIS A 75 71.571 -6.284 9.660 1.00 1.00 C ATOM 1097 CG HIS A 75 72.002 -7.540 10.365 1.00 1.00 C ATOM 1098 ND1 HIS A 75 72.325 -8.701 9.677 1.00 1.00 N ATOM 1099 CD2 HIS A 75 72.169 -7.835 11.697 1.00 1.00 C ATOM 1100 CE1 HIS A 75 72.666 -9.631 10.586 1.00 1.00 C ATOM 1101 NE2 HIS A 75 72.588 -9.155 11.830 1.00 1.00 N ATOM 0 H HIS A 75 71.488 -3.790 8.770 1.00 1.00 H new ATOM 0 HA HIS A 75 72.257 -5.118 11.342 1.00 1.00 H new ATOM 0 HB2 HIS A 75 70.495 -6.147 9.764 1.00 1.00 H new ATOM 0 HB3 HIS A 75 71.780 -6.363 8.593 1.00 1.00 H new ATOM 0 HD2 HIS A 75 72.001 -7.149 12.514 1.00 1.00 H new ATOM 0 HE1 HIS A 75 72.966 -10.639 10.340 1.00 1.00 H new ATOM 0 HE2 HIS A 75 72.792 -9.654 12.696 1.00 1.00 H new ATOM 1110 N CYS A 76 74.054 -4.904 8.567 1.00 1.00 N ATOM 1111 CA CYS A 76 75.468 -4.952 8.099 1.00 1.00 C ATOM 1112 C CYS A 76 76.240 -3.762 8.679 1.00 1.00 C ATOM 1113 O CYS A 76 77.351 -3.476 8.280 1.00 1.00 O ATOM 1114 CB CYS A 76 75.505 -4.907 6.565 1.00 1.00 C ATOM 1115 SG CYS A 76 76.215 -6.448 5.935 1.00 1.00 S ATOM 0 H CYS A 76 73.363 -4.685 7.849 1.00 1.00 H new ATOM 0 HA CYS A 76 75.933 -5.878 8.438 1.00 1.00 H new ATOM 0 HB2 CYS A 76 74.499 -4.769 6.170 1.00 1.00 H new ATOM 0 HB3 CYS A 76 76.098 -4.056 6.229 1.00 1.00 H new ATOM 0 HG CYS A 76 76.245 -6.413 4.636 1.00 1.00 H new ATOM 1120 N GLU A 77 75.664 -3.079 9.633 1.00 1.00 N ATOM 1121 CA GLU A 77 76.370 -1.922 10.257 1.00 1.00 C ATOM 1122 C GLU A 77 77.502 -2.459 11.141 1.00 1.00 C ATOM 1123 O GLU A 77 77.870 -3.613 11.053 1.00 1.00 O ATOM 1124 CB GLU A 77 75.378 -1.119 11.115 1.00 1.00 C ATOM 1125 CG GLU A 77 74.853 0.072 10.311 1.00 1.00 C ATOM 1126 CD GLU A 77 73.934 0.919 11.194 1.00 1.00 C ATOM 1127 OE1 GLU A 77 73.574 0.451 12.261 1.00 1.00 O ATOM 1128 OE2 GLU A 77 73.607 2.022 10.787 1.00 1.00 O ATOM 0 H GLU A 77 74.735 -3.273 10.007 1.00 1.00 H new ATOM 0 HA GLU A 77 76.780 -1.271 9.485 1.00 1.00 H new ATOM 0 HB2 GLU A 77 74.549 -1.756 11.424 1.00 1.00 H new ATOM 0 HB3 GLU A 77 75.867 -0.770 12.024 1.00 1.00 H new ATOM 0 HG2 GLU A 77 75.686 0.676 9.950 1.00 1.00 H new ATOM 0 HG3 GLU A 77 74.310 -0.279 9.434 1.00 1.00 H new ATOM 1135 N LEU A 78 78.048 -1.635 11.996 1.00 1.00 N ATOM 1136 CA LEU A 78 79.149 -2.101 12.891 1.00 1.00 C ATOM 1137 C LEU A 78 80.271 -2.722 12.054 1.00 1.00 C ATOM 1138 O LEU A 78 81.277 -2.095 11.787 1.00 1.00 O ATOM 1139 CB LEU A 78 78.601 -3.145 13.872 1.00 1.00 C ATOM 1140 CG LEU A 78 77.938 -2.439 15.056 1.00 1.00 C ATOM 1141 CD1 LEU A 78 76.864 -3.347 15.657 1.00 1.00 C ATOM 1142 CD2 LEU A 78 78.994 -2.127 16.119 1.00 1.00 C ATOM 0 H LEU A 78 77.779 -0.658 12.114 1.00 1.00 H new ATOM 0 HA LEU A 78 79.546 -1.251 13.447 1.00 1.00 H new ATOM 0 HB2 LEU A 78 77.879 -3.788 13.369 1.00 1.00 H new ATOM 0 HB3 LEU A 78 79.409 -3.787 14.224 1.00 1.00 H new ATOM 0 HG LEU A 78 77.479 -1.511 14.714 1.00 1.00 H new ATOM 0 HD11 LEU A 78 76.392 -2.843 16.501 1.00 1.00 H new ATOM 0 HD12 LEU A 78 76.112 -3.571 14.901 1.00 1.00 H new ATOM 0 HD13 LEU A 78 77.322 -4.275 15.999 1.00 1.00 H new ATOM 0 HD21 LEU A 78 78.523 -1.624 16.963 1.00 1.00 H new ATOM 0 HD22 LEU A 78 79.453 -3.055 16.460 1.00 1.00 H new ATOM 0 HD23 LEU A 78 79.760 -1.479 15.692 1.00 1.00 H new