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 -64:sc= 1.2 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.022 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot -150:sc= -7.96! USER MOD Single : A 73 CYS SG : rot 180:sc= -0.256 USER MOD Single : A 74 ASN : amide:sc= -0.956! C(o=-0.96!,f=-8.9!) USER MOD Single : A 75 HIS : no HD1:sc= -0.0105 X(o=-0.01,f=-0.01) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 69.397 1.499 11.419 1.00 1.00 N ATOM 878 CA GLY A 59 69.100 2.960 11.455 1.00 1.00 C ATOM 879 C GLY A 59 69.912 3.672 10.372 1.00 1.00 C ATOM 880 O GLY A 59 70.828 4.417 10.657 1.00 1.00 O ATOM 0 HA2 GLY A 59 68.035 3.129 11.297 1.00 1.00 H new ATOM 0 HA3 GLY A 59 69.345 3.368 12.436 1.00 1.00 H new ATOM 884 N CYS A 60 69.583 3.448 9.129 1.00 1.00 N ATOM 885 CA CYS A 60 70.336 4.111 8.027 1.00 1.00 C ATOM 886 C CYS A 60 69.586 3.910 6.707 1.00 1.00 C ATOM 887 O CYS A 60 70.172 3.908 5.643 1.00 1.00 O ATOM 888 CB CYS A 60 71.736 3.496 7.925 1.00 1.00 C ATOM 889 SG CYS A 60 72.956 4.810 7.675 1.00 1.00 S ATOM 0 H CYS A 60 68.825 2.835 8.829 1.00 1.00 H new ATOM 0 HA CYS A 60 70.425 5.178 8.233 1.00 1.00 H new ATOM 0 HB2 CYS A 60 71.967 2.939 8.833 1.00 1.00 H new ATOM 0 HB3 CYS A 60 71.774 2.787 7.098 1.00 1.00 H new ATOM 0 HG CYS A 60 72.738 5.393 6.534 1.00 1.00 H new ATOM 894 N GLY A 61 68.293 3.738 6.769 1.00 1.00 N ATOM 895 CA GLY A 61 67.506 3.534 5.520 1.00 1.00 C ATOM 896 C GLY A 61 67.236 4.884 4.854 1.00 1.00 C ATOM 897 O GLY A 61 66.361 5.011 4.020 1.00 1.00 O ATOM 0 H GLY A 61 67.748 3.730 7.631 1.00 1.00 H new ATOM 0 HA2 GLY A 61 68.052 2.883 4.837 1.00 1.00 H new ATOM 0 HA3 GLY A 61 66.564 3.036 5.750 1.00 1.00 H new ATOM 901 N THR A 62 67.981 5.894 5.212 1.00 1.00 N ATOM 902 CA THR A 62 67.766 7.235 4.597 1.00 1.00 C ATOM 903 C THR A 62 68.651 7.372 3.358 1.00 1.00 C ATOM 904 O THR A 62 68.286 8.008 2.389 1.00 1.00 O ATOM 905 CB THR A 62 68.132 8.323 5.607 1.00 1.00 C ATOM 906 OG1 THR A 62 69.367 7.994 6.227 1.00 1.00 O ATOM 907 CG2 THR A 62 67.036 8.426 6.669 1.00 1.00 C ATOM 0 H THR A 62 68.729 5.849 5.904 1.00 1.00 H new ATOM 0 HA THR A 62 66.720 7.342 4.311 1.00 1.00 H new ATOM 0 HB THR A 62 68.226 9.280 5.093 1.00 1.00 H new ATOM 0 HG1 THR A 62 69.604 8.691 6.874 1.00 1.00 H new ATOM 0 HG21 THR A 62 67.298 9.202 7.388 1.00 1.00 H new ATOM 0 HG22 THR A 62 66.089 8.679 6.192 1.00 1.00 H new ATOM 0 HG23 THR A 62 66.938 7.471 7.185 1.00 1.00 H new ATOM 915 N ASP A 63 69.810 6.777 3.381 1.00 1.00 N ATOM 916 CA ASP A 63 70.720 6.867 2.205 1.00 1.00 C ATOM 917 C ASP A 63 70.136 6.054 1.046 1.00 1.00 C ATOM 918 O ASP A 63 70.851 5.557 0.199 1.00 1.00 O ATOM 919 CB ASP A 63 72.092 6.311 2.588 1.00 1.00 C ATOM 920 CG ASP A 63 72.479 6.823 3.977 1.00 1.00 C ATOM 921 OD1 ASP A 63 72.771 8.002 4.092 1.00 1.00 O ATOM 922 OD2 ASP A 63 72.476 6.027 4.902 1.00 1.00 O ATOM 0 H ASP A 63 70.168 6.231 4.165 1.00 1.00 H new ATOM 0 HA ASP A 63 70.823 7.907 1.897 1.00 1.00 H new ATOM 0 HB2 ASP A 63 72.069 5.221 2.584 1.00 1.00 H new ATOM 0 HB3 ASP A 63 72.838 6.617 1.855 1.00 1.00 H new ATOM 927 N ILE A 64 68.836 5.921 1.005 1.00 1.00 N ATOM 928 CA ILE A 64 68.181 5.147 -0.089 1.00 1.00 C ATOM 929 C ILE A 64 67.345 6.102 -0.933 1.00 1.00 C ATOM 930 O ILE A 64 67.331 6.037 -2.145 1.00 1.00 O ATOM 931 CB ILE A 64 67.287 4.072 0.531 1.00 1.00 C ATOM 932 CG1 ILE A 64 66.854 3.083 -0.553 1.00 1.00 C ATOM 933 CG2 ILE A 64 66.049 4.728 1.145 1.00 1.00 C ATOM 934 CD1 ILE A 64 65.954 2.011 0.063 1.00 1.00 C ATOM 0 H ILE A 64 68.194 6.320 1.690 1.00 1.00 H new ATOM 0 HA ILE A 64 68.930 4.669 -0.721 1.00 1.00 H new ATOM 0 HB ILE A 64 67.840 3.543 1.307 1.00 1.00 H new ATOM 0 HG12 ILE A 64 66.322 3.607 -1.347 1.00 1.00 H new ATOM 0 HG13 ILE A 64 67.730 2.620 -1.008 1.00 1.00 H new ATOM 0 HG21 ILE A 64 65.412 3.961 1.587 1.00 1.00 H new ATOM 0 HG22 ILE A 64 66.356 5.434 1.917 1.00 1.00 H new ATOM 0 HG23 ILE A 64 65.495 5.257 0.369 1.00 1.00 H new ATOM 0 HD11 ILE A 64 65.646 1.307 -0.710 1.00 1.00 H new ATOM 0 HD12 ILE A 64 66.502 1.479 0.841 1.00 1.00 H new ATOM 0 HD13 ILE A 64 65.072 2.482 0.497 1.00 1.00 H new ATOM 946 N THR A 65 66.661 6.999 -0.294 1.00 1.00 N ATOM 947 CA THR A 65 65.834 7.980 -1.039 1.00 1.00 C ATOM 948 C THR A 65 66.744 9.083 -1.565 1.00 1.00 C ATOM 949 O THR A 65 66.417 9.785 -2.501 1.00 1.00 O ATOM 950 CB THR A 65 64.830 8.600 -0.078 1.00 1.00 C ATOM 951 OG1 THR A 65 64.014 7.577 0.475 1.00 1.00 O ATOM 952 CG2 THR A 65 63.955 9.605 -0.829 1.00 1.00 C ATOM 0 H THR A 65 66.638 7.097 0.721 1.00 1.00 H new ATOM 0 HA THR A 65 65.317 7.489 -1.863 1.00 1.00 H new ATOM 0 HB THR A 65 65.362 9.114 0.723 1.00 1.00 H new ATOM 0 HG1 THR A 65 63.368 7.974 1.096 1.00 1.00 H new ATOM 0 HG21 THR A 65 63.236 10.048 -0.140 1.00 1.00 H new ATOM 0 HG22 THR A 65 64.583 10.389 -1.252 1.00 1.00 H new ATOM 0 HG23 THR A 65 63.421 9.095 -1.631 1.00 1.00 H new ATOM 960 N VAL A 66 67.878 9.254 -0.945 1.00 1.00 N ATOM 961 CA VAL A 66 68.812 10.328 -1.374 1.00 1.00 C ATOM 962 C VAL A 66 69.908 9.766 -2.282 1.00 1.00 C ATOM 963 O VAL A 66 70.159 10.298 -3.344 1.00 1.00 O ATOM 964 CB VAL A 66 69.454 10.958 -0.134 1.00 1.00 C ATOM 965 CG1 VAL A 66 70.005 12.340 -0.490 1.00 1.00 C ATOM 966 CG2 VAL A 66 68.401 11.099 0.968 1.00 1.00 C ATOM 0 H VAL A 66 68.198 8.693 -0.156 1.00 1.00 H new ATOM 0 HA VAL A 66 68.251 11.078 -1.932 1.00 1.00 H new ATOM 0 HB VAL A 66 70.267 10.322 0.217 1.00 1.00 H new ATOM 0 HG11 VAL A 66 70.462 12.788 0.393 1.00 1.00 H new ATOM 0 HG12 VAL A 66 70.754 12.242 -1.276 1.00 1.00 H new ATOM 0 HG13 VAL A 66 69.192 12.976 -0.841 1.00 1.00 H new ATOM 0 HG21 VAL A 66 68.856 11.547 1.851 1.00 1.00 H new ATOM 0 HG22 VAL A 66 67.589 11.735 0.616 1.00 1.00 H new ATOM 0 HG23 VAL A 66 68.007 10.115 1.223 1.00 1.00 H new ATOM 976 N ILE A 67 70.586 8.717 -1.877 1.00 1.00 N ATOM 977 CA ILE A 67 71.686 8.182 -2.755 1.00 1.00 C ATOM 978 C ILE A 67 71.672 6.650 -2.854 1.00 1.00 C ATOM 979 O ILE A 67 72.344 5.963 -2.110 1.00 1.00 O ATOM 980 CB ILE A 67 73.043 8.627 -2.200 1.00 1.00 C ATOM 981 CG1 ILE A 67 73.147 10.152 -2.272 1.00 1.00 C ATOM 982 CG2 ILE A 67 74.165 8.001 -3.031 1.00 1.00 C ATOM 983 CD1 ILE A 67 73.174 10.594 -3.737 1.00 1.00 C ATOM 0 H ILE A 67 70.434 8.217 -1.001 1.00 1.00 H new ATOM 0 HA ILE A 67 71.520 8.582 -3.755 1.00 1.00 H new ATOM 0 HB ILE A 67 73.135 8.304 -1.163 1.00 1.00 H new ATOM 0 HG12 ILE A 67 72.301 10.609 -1.759 1.00 1.00 H new ATOM 0 HG13 ILE A 67 74.049 10.490 -1.763 1.00 1.00 H new ATOM 0 HG21 ILE A 67 75.130 8.318 -2.636 1.00 1.00 H new ATOM 0 HG22 ILE A 67 74.091 6.915 -2.982 1.00 1.00 H new ATOM 0 HG23 ILE A 67 74.074 8.324 -4.068 1.00 1.00 H new ATOM 0 HD11 ILE A 67 73.248 11.680 -3.788 1.00 1.00 H new ATOM 0 HD12 ILE A 67 74.034 10.148 -4.236 1.00 1.00 H new ATOM 0 HD13 ILE A 67 72.259 10.269 -4.232 1.00 1.00 H new ATOM 995 N CYS A 68 70.960 6.122 -3.810 1.00 1.00 N ATOM 996 CA CYS A 68 70.942 4.645 -4.031 1.00 1.00 C ATOM 997 C CYS A 68 71.262 4.379 -5.511 1.00 1.00 C ATOM 998 O CYS A 68 71.485 5.303 -6.266 1.00 1.00 O ATOM 999 CB CYS A 68 69.564 4.086 -3.646 1.00 1.00 C ATOM 1000 SG CYS A 68 69.773 2.562 -2.693 1.00 1.00 S ATOM 0 H CYS A 68 70.381 6.657 -4.457 1.00 1.00 H new ATOM 0 HA CYS A 68 71.687 4.147 -3.410 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.013 4.821 -3.059 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.977 3.889 -4.543 1.00 1.00 H new ATOM 0 HG CYS A 68 68.755 1.779 -2.898 1.00 1.00 H new ATOM 1005 N PRO A 69 71.335 3.141 -5.943 1.00 1.00 N ATOM 1006 CA PRO A 69 71.688 2.817 -7.358 1.00 1.00 C ATOM 1007 C PRO A 69 70.992 3.724 -8.381 1.00 1.00 C ATOM 1008 O PRO A 69 71.507 3.957 -9.456 1.00 1.00 O ATOM 1009 CB PRO A 69 71.238 1.367 -7.510 1.00 1.00 C ATOM 1010 CG PRO A 69 71.399 0.786 -6.144 1.00 1.00 C ATOM 1011 CD PRO A 69 71.100 1.920 -5.154 1.00 1.00 C ATOM 0 HA PRO A 69 72.749 2.970 -7.553 1.00 1.00 H new ATOM 0 HB2 PRO A 69 70.204 1.305 -7.849 1.00 1.00 H new ATOM 0 HB3 PRO A 69 71.846 0.836 -8.242 1.00 1.00 H new ATOM 0 HG2 PRO A 69 70.716 -0.050 -5.995 1.00 1.00 H new ATOM 0 HG3 PRO A 69 72.409 0.402 -6.002 1.00 1.00 H new ATOM 0 HD2 PRO A 69 70.075 1.871 -4.787 1.00 1.00 H new ATOM 0 HD3 PRO A 69 71.753 1.874 -4.283 1.00 1.00 H new ATOM 1019 N TRP A 70 69.835 4.243 -8.067 1.00 1.00 N ATOM 1020 CA TRP A 70 69.145 5.130 -9.049 1.00 1.00 C ATOM 1021 C TRP A 70 69.742 6.539 -8.982 1.00 1.00 C ATOM 1022 O TRP A 70 69.300 7.441 -9.664 1.00 1.00 O ATOM 1023 CB TRP A 70 67.641 5.188 -8.753 1.00 1.00 C ATOM 1024 CG TRP A 70 67.417 5.237 -7.276 1.00 1.00 C ATOM 1025 CD1 TRP A 70 68.234 5.848 -6.387 1.00 1.00 C ATOM 1026 CD2 TRP A 70 66.322 4.667 -6.501 1.00 1.00 C ATOM 1027 NE1 TRP A 70 67.711 5.689 -5.116 1.00 1.00 N ATOM 1028 CE2 TRP A 70 66.534 4.968 -5.134 1.00 1.00 C ATOM 1029 CE3 TRP A 70 65.179 3.925 -6.847 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 65.641 4.547 -4.145 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 64.280 3.501 -5.857 1.00 1.00 C ATOM 1032 CH2 TRP A 70 64.509 3.810 -4.510 1.00 1.00 C ATOM 0 H TRP A 70 69.343 4.094 -7.186 1.00 1.00 H new ATOM 0 HA TRP A 70 69.289 4.723 -10.050 1.00 1.00 H new ATOM 0 HB2 TRP A 70 67.202 6.066 -9.226 1.00 1.00 H new ATOM 0 HB3 TRP A 70 67.144 4.315 -9.177 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.145 6.374 -6.630 1.00 1.00 H new ATOM 0 HE1 TRP A 70 68.142 6.059 -4.269 1.00 1.00 H new ATOM 0 HE3 TRP A 70 64.992 3.680 -7.882 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 65.823 4.788 -3.108 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 63.405 2.932 -6.135 1.00 1.00 H new ATOM 0 HH2 TRP A 70 63.812 3.480 -3.754 1.00 1.00 H new ATOM 1043 N GLU A 71 70.744 6.736 -8.165 1.00 1.00 N ATOM 1044 CA GLU A 71 71.367 8.086 -8.053 1.00 1.00 C ATOM 1045 C GLU A 71 72.859 7.928 -7.751 1.00 1.00 C ATOM 1046 O GLU A 71 73.592 8.893 -7.670 1.00 1.00 O ATOM 1047 CB GLU A 71 70.701 8.863 -6.913 1.00 1.00 C ATOM 1048 CG GLU A 71 69.309 9.322 -7.350 1.00 1.00 C ATOM 1049 CD GLU A 71 68.612 10.025 -6.183 1.00 1.00 C ATOM 1050 OE1 GLU A 71 68.131 9.332 -5.302 1.00 1.00 O ATOM 1051 OE2 GLU A 71 68.573 11.244 -6.190 1.00 1.00 O ATOM 0 H GLU A 71 71.158 6.018 -7.570 1.00 1.00 H new ATOM 0 HA GLU A 71 71.235 8.628 -8.989 1.00 1.00 H new ATOM 0 HB2 GLU A 71 70.626 8.234 -6.026 1.00 1.00 H new ATOM 0 HB3 GLU A 71 71.311 9.725 -6.642 1.00 1.00 H new ATOM 0 HG2 GLU A 71 69.388 9.999 -8.201 1.00 1.00 H new ATOM 0 HG3 GLU A 71 68.719 8.466 -7.677 1.00 1.00 H new ATOM 1058 N ALA A 72 73.310 6.716 -7.578 1.00 1.00 N ATOM 1059 CA ALA A 72 74.751 6.490 -7.274 1.00 1.00 C ATOM 1060 C ALA A 72 75.580 6.640 -8.554 1.00 1.00 C ATOM 1061 O ALA A 72 75.276 7.445 -9.411 1.00 1.00 O ATOM 1062 CB ALA A 72 74.931 5.080 -6.704 1.00 1.00 C ATOM 0 H ALA A 72 72.742 5.871 -7.634 1.00 1.00 H new ATOM 0 HA ALA A 72 75.089 7.225 -6.543 1.00 1.00 H new ATOM 0 HB1 ALA A 72 75.984 4.910 -6.480 1.00 1.00 H new ATOM 0 HB2 ALA A 72 74.345 4.979 -5.791 1.00 1.00 H new ATOM 0 HB3 ALA A 72 74.592 4.346 -7.435 1.00 1.00 H new ATOM 1068 N CYS A 73 76.625 5.868 -8.688 1.00 1.00 N ATOM 1069 CA CYS A 73 77.472 5.965 -9.910 1.00 1.00 C ATOM 1070 C CYS A 73 76.698 5.414 -11.109 1.00 1.00 C ATOM 1071 O CYS A 73 76.637 6.027 -12.157 1.00 1.00 O ATOM 1072 CB CYS A 73 78.753 5.150 -9.710 1.00 1.00 C ATOM 1073 SG CYS A 73 78.325 3.460 -9.222 1.00 1.00 S ATOM 0 H CYS A 73 76.928 5.175 -8.004 1.00 1.00 H new ATOM 0 HA CYS A 73 77.731 7.008 -10.092 1.00 1.00 H new ATOM 0 HB2 CYS A 73 79.336 5.137 -10.631 1.00 1.00 H new ATOM 0 HB3 CYS A 73 79.376 5.614 -8.945 1.00 1.00 H new ATOM 0 HG CYS A 73 79.413 2.768 -9.055 1.00 1.00 H new ATOM 1078 N ASN A 74 76.105 4.262 -10.961 1.00 1.00 N ATOM 1079 CA ASN A 74 75.331 3.667 -12.085 1.00 1.00 C ATOM 1080 C ASN A 74 74.715 2.347 -11.622 1.00 1.00 C ATOM 1081 O ASN A 74 73.753 2.326 -10.880 1.00 1.00 O ATOM 1082 CB ASN A 74 76.264 3.410 -13.271 1.00 1.00 C ATOM 1083 CG ASN A 74 77.583 2.824 -12.765 1.00 1.00 C ATOM 1084 OD1 ASN A 74 77.650 1.663 -12.412 1.00 1.00 O ATOM 1085 ND2 ASN A 74 78.644 3.583 -12.714 1.00 1.00 N ATOM 0 H ASN A 74 76.124 3.705 -10.106 1.00 1.00 H new ATOM 0 HA ASN A 74 74.542 4.353 -12.393 1.00 1.00 H new ATOM 0 HB2 ASN A 74 75.794 2.722 -13.974 1.00 1.00 H new ATOM 0 HB3 ASN A 74 76.450 4.339 -13.809 1.00 1.00 H new ATOM 0 HD21 ASN A 74 79.528 3.201 -12.378 1.00 1.00 H new ATOM 0 HD22 ASN A 74 78.589 4.558 -13.010 1.00 1.00 H new ATOM 1092 N HIS A 75 75.265 1.243 -12.047 1.00 1.00 N ATOM 1093 CA HIS A 75 74.713 -0.073 -11.622 1.00 1.00 C ATOM 1094 C HIS A 75 75.149 -0.357 -10.183 1.00 1.00 C ATOM 1095 O HIS A 75 74.966 0.457 -9.299 1.00 1.00 O ATOM 1096 CB HIS A 75 75.243 -1.172 -12.545 1.00 1.00 C ATOM 1097 CG HIS A 75 74.987 -0.790 -13.977 1.00 1.00 C ATOM 1098 ND1 HIS A 75 73.706 -0.702 -14.501 1.00 1.00 N ATOM 1099 CD2 HIS A 75 75.838 -0.470 -15.008 1.00 1.00 C ATOM 1100 CE1 HIS A 75 73.819 -0.342 -15.792 1.00 1.00 C ATOM 1101 NE2 HIS A 75 75.095 -0.189 -16.150 1.00 1.00 N ATOM 0 H HIS A 75 76.072 1.196 -12.669 1.00 1.00 H new ATOM 0 HA HIS A 75 73.625 -0.051 -11.678 1.00 1.00 H new ATOM 0 HB2 HIS A 75 76.311 -1.316 -12.381 1.00 1.00 H new ATOM 0 HB3 HIS A 75 74.755 -2.120 -12.317 1.00 1.00 H new ATOM 0 HD2 HIS A 75 76.916 -0.441 -14.942 1.00 1.00 H new ATOM 0 HE1 HIS A 75 72.980 -0.195 -16.457 1.00 1.00 H new ATOM 0 HE2 HIS A 75 75.451 0.078 -17.068 1.00 1.00 H new ATOM 1110 N CYS A 76 75.729 -1.500 -9.938 1.00 1.00 N ATOM 1111 CA CYS A 76 76.178 -1.822 -8.554 1.00 1.00 C ATOM 1112 C CYS A 76 76.999 -3.113 -8.571 1.00 1.00 C ATOM 1113 O CYS A 76 76.469 -4.200 -8.459 1.00 1.00 O ATOM 1114 CB CYS A 76 74.956 -1.998 -7.648 1.00 1.00 C ATOM 1115 SG CYS A 76 75.395 -1.548 -5.951 1.00 1.00 S ATOM 0 H CYS A 76 75.911 -2.223 -10.634 1.00 1.00 H new ATOM 0 HA CYS A 76 76.795 -1.008 -8.172 1.00 1.00 H new ATOM 0 HB2 CYS A 76 74.135 -1.373 -8.001 1.00 1.00 H new ATOM 0 HB3 CYS A 76 74.609 -3.031 -7.684 1.00 1.00 H new ATOM 0 HG CYS A 76 74.358 -1.695 -5.181 1.00 1.00 H new ATOM 1120 N GLU A 77 78.291 -3.001 -8.711 1.00 1.00 N ATOM 1121 CA GLU A 77 79.146 -4.219 -8.735 1.00 1.00 C ATOM 1122 C GLU A 77 79.224 -4.818 -7.330 1.00 1.00 C ATOM 1123 O GLU A 77 78.237 -4.918 -6.629 1.00 1.00 O ATOM 1124 CB GLU A 77 80.554 -3.847 -9.206 1.00 1.00 C ATOM 1125 CG GLU A 77 80.462 -3.010 -10.483 1.00 1.00 C ATOM 1126 CD GLU A 77 81.865 -2.577 -10.913 1.00 1.00 C ATOM 1127 OE1 GLU A 77 82.795 -3.330 -10.674 1.00 1.00 O ATOM 1128 OE2 GLU A 77 81.986 -1.500 -11.473 1.00 1.00 O ATOM 0 H GLU A 77 78.791 -2.118 -8.810 1.00 1.00 H new ATOM 0 HA GLU A 77 78.714 -4.949 -9.419 1.00 1.00 H new ATOM 0 HB2 GLU A 77 81.073 -3.287 -8.428 1.00 1.00 H new ATOM 0 HB3 GLU A 77 81.137 -4.749 -9.391 1.00 1.00 H new ATOM 0 HG2 GLU A 77 79.990 -3.589 -11.277 1.00 1.00 H new ATOM 0 HG3 GLU A 77 79.836 -2.134 -10.312 1.00 1.00 H new ATOM 1135 N LEU A 78 80.395 -5.216 -6.917 1.00 1.00 N ATOM 1136 CA LEU A 78 80.552 -5.811 -5.560 1.00 1.00 C ATOM 1137 C LEU A 78 82.043 -6.014 -5.282 1.00 1.00 C ATOM 1138 O LEU A 78 82.599 -5.441 -4.367 1.00 1.00 O ATOM 1139 CB LEU A 78 79.823 -7.162 -5.513 1.00 1.00 C ATOM 1140 CG LEU A 78 79.500 -7.524 -4.062 1.00 1.00 C ATOM 1141 CD1 LEU A 78 80.788 -7.529 -3.238 1.00 1.00 C ATOM 1142 CD2 LEU A 78 78.530 -6.491 -3.484 1.00 1.00 C ATOM 0 H LEU A 78 81.254 -5.155 -7.463 1.00 1.00 H new ATOM 0 HA LEU A 78 80.126 -5.149 -4.806 1.00 1.00 H new ATOM 0 HB2 LEU A 78 78.905 -7.111 -6.098 1.00 1.00 H new ATOM 0 HB3 LEU A 78 80.444 -7.937 -5.962 1.00 1.00 H new ATOM 0 HG LEU A 78 79.043 -8.513 -4.027 1.00 1.00 H new ATOM 0 HD11 LEU A 78 80.558 -7.787 -2.204 1.00 1.00 H new ATOM 0 HD12 LEU A 78 81.480 -8.263 -3.650 1.00 1.00 H new ATOM 0 HD13 LEU A 78 81.245 -6.540 -3.272 1.00 1.00 H new ATOM 0 HD21 LEU A 78 78.299 -6.748 -2.450 1.00 1.00 H new ATOM 0 HD22 LEU A 78 78.988 -5.502 -3.519 1.00 1.00 H new ATOM 0 HD23 LEU A 78 77.611 -6.486 -4.071 1.00 1.00 H new