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 Set 1.1: A 62 THR OG1 : rot -103:sc= -3.68! USER MOD Set 1.2: A 65 THR OG1 : rot 180:sc= -0.509 USER MOD Set 1.3: A 68 CYS SG : rot -140:sc= -8.36! USER MOD Single : A 60 CYS SG : rot 180:sc= -0.574 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN :FLIP amide:sc= -2.78 F(o=-4.7!,f=-2.8) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 76 CYS SG : rot 180:sc= -0.699 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 72.551 11.755 5.476 1.00 1.00 N ATOM 878 CA GLY A 59 73.931 11.814 6.036 1.00 1.00 C ATOM 879 C GLY A 59 74.454 10.390 6.232 1.00 1.00 C ATOM 880 O GLY A 59 74.865 10.011 7.311 1.00 1.00 O ATOM 0 HA2 GLY A 59 74.587 12.366 5.362 1.00 1.00 H new ATOM 0 HA3 GLY A 59 73.928 12.348 6.986 1.00 1.00 H new ATOM 884 N CYS A 60 74.434 9.598 5.196 1.00 1.00 N ATOM 885 CA CYS A 60 74.920 8.195 5.317 1.00 1.00 C ATOM 886 C CYS A 60 74.072 7.449 6.348 1.00 1.00 C ATOM 887 O CYS A 60 72.953 7.827 6.635 1.00 1.00 O ATOM 888 CB CYS A 60 76.387 8.195 5.759 1.00 1.00 C ATOM 889 SG CYS A 60 77.249 9.588 4.989 1.00 1.00 S ATOM 0 H CYS A 60 74.101 9.863 4.269 1.00 1.00 H new ATOM 0 HA CYS A 60 74.836 7.697 4.351 1.00 1.00 H new ATOM 0 HB2 CYS A 60 76.451 8.269 6.845 1.00 1.00 H new ATOM 0 HB3 CYS A 60 76.864 7.257 5.475 1.00 1.00 H new ATOM 0 HG CYS A 60 78.493 9.590 5.365 1.00 1.00 H new ATOM 894 N GLY A 61 74.589 6.389 6.904 1.00 1.00 N ATOM 895 CA GLY A 61 73.803 5.620 7.908 1.00 1.00 C ATOM 896 C GLY A 61 72.558 5.042 7.233 1.00 1.00 C ATOM 897 O GLY A 61 72.567 3.924 6.757 1.00 1.00 O ATOM 0 H GLY A 61 75.520 6.023 6.707 1.00 1.00 H new ATOM 0 HA2 GLY A 61 74.410 4.818 8.327 1.00 1.00 H new ATOM 0 HA3 GLY A 61 73.515 6.267 8.736 1.00 1.00 H new ATOM 901 N THR A 62 71.493 5.803 7.183 1.00 1.00 N ATOM 902 CA THR A 62 70.233 5.320 6.534 1.00 1.00 C ATOM 903 C THR A 62 70.126 3.796 6.646 1.00 1.00 C ATOM 904 O THR A 62 70.415 3.072 5.715 1.00 1.00 O ATOM 905 CB THR A 62 70.231 5.731 5.058 1.00 1.00 C ATOM 906 OG1 THR A 62 69.267 4.960 4.355 1.00 1.00 O ATOM 907 CG2 THR A 62 71.617 5.490 4.457 1.00 1.00 C ATOM 0 H THR A 62 71.441 6.746 7.567 1.00 1.00 H new ATOM 0 HA THR A 62 69.378 5.768 7.041 1.00 1.00 H new ATOM 0 HB THR A 62 69.981 6.789 4.975 1.00 1.00 H new ATOM 0 HG1 THR A 62 69.721 4.263 3.837 1.00 1.00 H new ATOM 0 HG21 THR A 62 71.614 5.783 3.407 1.00 1.00 H new ATOM 0 HG22 THR A 62 72.356 6.082 4.997 1.00 1.00 H new ATOM 0 HG23 THR A 62 71.870 4.433 4.538 1.00 1.00 H new ATOM 915 N ASP A 63 69.714 3.304 7.783 1.00 1.00 N ATOM 916 CA ASP A 63 69.591 1.829 7.957 1.00 1.00 C ATOM 917 C ASP A 63 68.484 1.292 7.046 1.00 1.00 C ATOM 918 O ASP A 63 68.079 0.152 7.156 1.00 1.00 O ATOM 919 CB ASP A 63 69.248 1.517 9.416 1.00 1.00 C ATOM 920 CG ASP A 63 69.445 0.023 9.679 1.00 1.00 C ATOM 921 OD1 ASP A 63 70.587 -0.405 9.724 1.00 1.00 O ATOM 922 OD2 ASP A 63 68.451 -0.668 9.830 1.00 1.00 O ATOM 0 H ASP A 63 69.457 3.860 8.599 1.00 1.00 H new ATOM 0 HA ASP A 63 70.536 1.354 7.693 1.00 1.00 H new ATOM 0 HB2 ASP A 63 69.883 2.101 10.083 1.00 1.00 H new ATOM 0 HB3 ASP A 63 68.217 1.801 9.627 1.00 1.00 H new ATOM 927 N ILE A 64 67.990 2.104 6.148 1.00 1.00 N ATOM 928 CA ILE A 64 66.907 1.641 5.230 1.00 1.00 C ATOM 929 C ILE A 64 67.195 2.117 3.812 1.00 1.00 C ATOM 930 O ILE A 64 66.919 1.427 2.851 1.00 1.00 O ATOM 931 CB ILE A 64 65.572 2.242 5.657 1.00 1.00 C ATOM 932 CG1 ILE A 64 65.268 1.833 7.100 1.00 1.00 C ATOM 933 CG2 ILE A 64 64.463 1.727 4.738 1.00 1.00 C ATOM 934 CD1 ILE A 64 64.071 2.634 7.617 1.00 1.00 C ATOM 0 H ILE A 64 68.290 3.069 6.011 1.00 1.00 H new ATOM 0 HA ILE A 64 66.865 0.552 5.269 1.00 1.00 H new ATOM 0 HB ILE A 64 65.625 3.329 5.589 1.00 1.00 H new ATOM 0 HG12 ILE A 64 65.053 0.766 7.149 1.00 1.00 H new ATOM 0 HG13 ILE A 64 66.139 2.012 7.731 1.00 1.00 H new ATOM 0 HG21 ILE A 64 63.509 2.157 5.043 1.00 1.00 H new ATOM 0 HG22 ILE A 64 64.679 2.017 3.710 1.00 1.00 H new ATOM 0 HG23 ILE A 64 64.410 0.640 4.805 1.00 1.00 H new ATOM 0 HD11 ILE A 64 63.855 2.342 8.645 1.00 1.00 H new ATOM 0 HD12 ILE A 64 64.303 3.698 7.583 1.00 1.00 H new ATOM 0 HD13 ILE A 64 63.201 2.432 6.992 1.00 1.00 H new ATOM 946 N THR A 65 67.727 3.301 3.676 1.00 1.00 N ATOM 947 CA THR A 65 68.010 3.843 2.317 1.00 1.00 C ATOM 948 C THR A 65 66.896 3.389 1.380 1.00 1.00 C ATOM 949 O THR A 65 67.135 2.969 0.267 1.00 1.00 O ATOM 950 CB THR A 65 69.357 3.316 1.814 1.00 1.00 C ATOM 951 OG1 THR A 65 70.393 3.778 2.669 1.00 1.00 O ATOM 952 CG2 THR A 65 69.605 3.819 0.391 1.00 1.00 C ATOM 0 H THR A 65 67.978 3.917 4.449 1.00 1.00 H new ATOM 0 HA THR A 65 68.054 4.932 2.351 1.00 1.00 H new ATOM 0 HB THR A 65 69.344 2.226 1.814 1.00 1.00 H new ATOM 0 HG1 THR A 65 71.256 3.441 2.349 1.00 1.00 H new ATOM 0 HG21 THR A 65 70.564 3.443 0.034 1.00 1.00 H new ATOM 0 HG22 THR A 65 68.810 3.464 -0.264 1.00 1.00 H new ATOM 0 HG23 THR A 65 69.618 4.909 0.388 1.00 1.00 H new ATOM 960 N VAL A 66 65.680 3.446 1.850 1.00 1.00 N ATOM 961 CA VAL A 66 64.528 2.989 1.027 1.00 1.00 C ATOM 962 C VAL A 66 64.653 1.477 0.844 1.00 1.00 C ATOM 963 O VAL A 66 63.811 0.713 1.272 1.00 1.00 O ATOM 964 CB VAL A 66 64.541 3.688 -0.338 1.00 1.00 C ATOM 965 CG1 VAL A 66 63.167 3.550 -0.996 1.00 1.00 C ATOM 966 CG2 VAL A 66 64.866 5.171 -0.147 1.00 1.00 C ATOM 0 H VAL A 66 65.435 3.793 2.777 1.00 1.00 H new ATOM 0 HA VAL A 66 63.589 3.235 1.523 1.00 1.00 H new ATOM 0 HB VAL A 66 65.297 3.227 -0.974 1.00 1.00 H new ATOM 0 HG11 VAL A 66 63.177 4.047 -1.966 1.00 1.00 H new ATOM 0 HG12 VAL A 66 62.933 2.494 -1.131 1.00 1.00 H new ATOM 0 HG13 VAL A 66 62.411 4.011 -0.360 1.00 1.00 H new ATOM 0 HG21 VAL A 66 64.876 5.669 -1.116 1.00 1.00 H new ATOM 0 HG22 VAL A 66 64.110 5.630 0.489 1.00 1.00 H new ATOM 0 HG23 VAL A 66 65.845 5.272 0.322 1.00 1.00 H new ATOM 976 N ILE A 67 65.718 1.044 0.228 1.00 1.00 N ATOM 977 CA ILE A 67 65.941 -0.418 0.026 1.00 1.00 C ATOM 978 C ILE A 67 67.409 -0.750 0.310 1.00 1.00 C ATOM 979 O ILE A 67 68.240 -0.700 -0.575 1.00 1.00 O ATOM 980 CB ILE A 67 65.616 -0.801 -1.419 1.00 1.00 C ATOM 981 CG1 ILE A 67 64.126 -0.575 -1.682 1.00 1.00 C ATOM 982 CG2 ILE A 67 65.954 -2.276 -1.645 1.00 1.00 C ATOM 983 CD1 ILE A 67 63.846 -0.706 -3.181 1.00 1.00 C ATOM 0 H ILE A 67 66.451 1.645 -0.148 1.00 1.00 H new ATOM 0 HA ILE A 67 65.293 -0.974 0.703 1.00 1.00 H new ATOM 0 HB ILE A 67 66.204 -0.185 -2.099 1.00 1.00 H new ATOM 0 HG12 ILE A 67 63.534 -1.301 -1.126 1.00 1.00 H new ATOM 0 HG13 ILE A 67 63.830 0.414 -1.331 1.00 1.00 H new ATOM 0 HG21 ILE A 67 65.722 -2.549 -2.675 1.00 1.00 H new ATOM 0 HG22 ILE A 67 67.015 -2.439 -1.456 1.00 1.00 H new ATOM 0 HG23 ILE A 67 65.366 -2.892 -0.965 1.00 1.00 H new ATOM 0 HD11 ILE A 67 62.784 -0.545 -3.368 1.00 1.00 H new ATOM 0 HD12 ILE A 67 64.427 0.038 -3.726 1.00 1.00 H new ATOM 0 HD13 ILE A 67 64.126 -1.704 -3.518 1.00 1.00 H new ATOM 995 N CYS A 68 67.744 -1.099 1.522 1.00 1.00 N ATOM 996 CA CYS A 68 69.165 -1.439 1.817 1.00 1.00 C ATOM 997 C CYS A 68 69.436 -2.881 1.377 1.00 1.00 C ATOM 998 O CYS A 68 68.569 -3.729 1.451 1.00 1.00 O ATOM 999 CB CYS A 68 69.428 -1.306 3.320 1.00 1.00 C ATOM 1000 SG CYS A 68 69.425 0.444 3.781 1.00 1.00 S ATOM 0 H CYS A 68 67.103 -1.163 2.313 1.00 1.00 H new ATOM 0 HA CYS A 68 69.823 -0.758 1.277 1.00 1.00 H new ATOM 0 HB2 CYS A 68 68.664 -1.842 3.883 1.00 1.00 H new ATOM 0 HB3 CYS A 68 70.387 -1.758 3.574 1.00 1.00 H new ATOM 0 HG CYS A 68 70.369 0.666 4.647 1.00 1.00 H new ATOM 1005 N PRO A 69 70.630 -3.166 0.921 1.00 1.00 N ATOM 1006 CA PRO A 69 71.003 -4.537 0.465 1.00 1.00 C ATOM 1007 C PRO A 69 71.040 -5.530 1.629 1.00 1.00 C ATOM 1008 O PRO A 69 71.497 -6.646 1.492 1.00 1.00 O ATOM 1009 CB PRO A 69 72.399 -4.363 -0.145 1.00 1.00 C ATOM 1010 CG PRO A 69 72.948 -3.118 0.471 1.00 1.00 C ATOM 1011 CD PRO A 69 71.750 -2.221 0.793 1.00 1.00 C ATOM 0 HA PRO A 69 70.279 -4.942 -0.242 1.00 1.00 H new ATOM 0 HB2 PRO A 69 73.033 -5.222 0.073 1.00 1.00 H new ATOM 0 HB3 PRO A 69 72.345 -4.274 -1.230 1.00 1.00 H new ATOM 0 HG2 PRO A 69 73.512 -3.350 1.375 1.00 1.00 H new ATOM 0 HG3 PRO A 69 73.633 -2.618 -0.213 1.00 1.00 H new ATOM 0 HD2 PRO A 69 71.907 -1.659 1.714 1.00 1.00 H new ATOM 0 HD3 PRO A 69 71.571 -1.493 0.002 1.00 1.00 H new ATOM 1019 N TRP A 70 70.565 -5.128 2.774 1.00 1.00 N ATOM 1020 CA TRP A 70 70.573 -6.046 3.945 1.00 1.00 C ATOM 1021 C TRP A 70 69.385 -7.010 3.846 1.00 1.00 C ATOM 1022 O TRP A 70 69.243 -7.914 4.646 1.00 1.00 O ATOM 1023 CB TRP A 70 70.476 -5.223 5.240 1.00 1.00 C ATOM 1024 CG TRP A 70 71.538 -5.666 6.195 1.00 1.00 C ATOM 1025 CD1 TRP A 70 71.745 -6.944 6.587 1.00 1.00 C ATOM 1026 CD2 TRP A 70 72.538 -4.859 6.882 1.00 1.00 C ATOM 1027 NE1 TRP A 70 72.808 -6.974 7.471 1.00 1.00 N ATOM 1028 CE2 TRP A 70 73.331 -5.715 7.686 1.00 1.00 C ATOM 1029 CE3 TRP A 70 72.832 -3.485 6.887 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 74.379 -5.221 8.467 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 73.884 -2.985 7.670 1.00 1.00 C ATOM 1032 CH2 TRP A 70 74.656 -3.850 8.458 1.00 1.00 C ATOM 0 H TRP A 70 70.172 -4.203 2.949 1.00 1.00 H new ATOM 0 HA TRP A 70 71.499 -6.621 3.955 1.00 1.00 H new ATOM 0 HB2 TRP A 70 70.591 -4.162 5.018 1.00 1.00 H new ATOM 0 HB3 TRP A 70 69.492 -5.349 5.691 1.00 1.00 H new ATOM 0 HD1 TRP A 70 71.173 -7.801 6.263 1.00 1.00 H new ATOM 0 HE1 TRP A 70 73.162 -7.823 7.911 1.00 1.00 H new ATOM 0 HE3 TRP A 70 72.244 -2.809 6.284 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 74.970 -5.892 9.072 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 74.100 -1.927 7.665 1.00 1.00 H new ATOM 0 HH2 TRP A 70 75.464 -3.458 9.058 1.00 1.00 H new ATOM 1043 N GLU A 71 68.529 -6.827 2.874 1.00 1.00 N ATOM 1044 CA GLU A 71 67.354 -7.738 2.739 1.00 1.00 C ATOM 1045 C GLU A 71 66.970 -7.872 1.264 1.00 1.00 C ATOM 1046 O GLU A 71 66.696 -8.953 0.782 1.00 1.00 O ATOM 1047 CB GLU A 71 66.171 -7.162 3.521 1.00 1.00 C ATOM 1048 CG GLU A 71 66.464 -7.239 5.021 1.00 1.00 C ATOM 1049 CD GLU A 71 65.182 -6.956 5.807 1.00 1.00 C ATOM 1050 OE1 GLU A 71 64.590 -5.913 5.580 1.00 1.00 O ATOM 1051 OE2 GLU A 71 64.814 -7.786 6.621 1.00 1.00 O ATOM 0 H GLU A 71 68.592 -6.090 2.172 1.00 1.00 H new ATOM 0 HA GLU A 71 67.613 -8.720 3.135 1.00 1.00 H new ATOM 0 HB2 GLU A 71 65.996 -6.127 3.227 1.00 1.00 H new ATOM 0 HB3 GLU A 71 65.263 -7.718 3.288 1.00 1.00 H new ATOM 0 HG2 GLU A 71 66.850 -8.226 5.277 1.00 1.00 H new ATOM 0 HG3 GLU A 71 67.235 -6.516 5.289 1.00 1.00 H new ATOM 1058 N ALA A 72 66.940 -6.784 0.545 1.00 1.00 N ATOM 1059 CA ALA A 72 66.563 -6.857 -0.896 1.00 1.00 C ATOM 1060 C ALA A 72 67.740 -7.396 -1.714 1.00 1.00 C ATOM 1061 O ALA A 72 67.779 -7.263 -2.921 1.00 1.00 O ATOM 1062 CB ALA A 72 66.192 -5.460 -1.398 1.00 1.00 C ATOM 0 H ALA A 72 67.159 -5.850 0.891 1.00 1.00 H new ATOM 0 HA ALA A 72 65.710 -7.525 -1.010 1.00 1.00 H new ATOM 0 HB1 ALA A 72 65.916 -5.513 -2.451 1.00 1.00 H new ATOM 0 HB2 ALA A 72 65.350 -5.078 -0.821 1.00 1.00 H new ATOM 0 HB3 ALA A 72 67.045 -4.792 -1.280 1.00 1.00 H new ATOM 1068 N CYS A 73 68.697 -8.005 -1.070 1.00 1.00 N ATOM 1069 CA CYS A 73 69.863 -8.551 -1.819 1.00 1.00 C ATOM 1070 C CYS A 73 69.406 -9.730 -2.681 1.00 1.00 C ATOM 1071 O CYS A 73 69.365 -10.859 -2.235 1.00 1.00 O ATOM 1072 CB CYS A 73 70.929 -9.026 -0.828 1.00 1.00 C ATOM 1073 SG CYS A 73 72.408 -9.544 -1.734 1.00 1.00 S ATOM 0 H CYS A 73 68.722 -8.148 -0.060 1.00 1.00 H new ATOM 0 HA CYS A 73 70.282 -7.774 -2.458 1.00 1.00 H new ATOM 0 HB2 CYS A 73 71.178 -8.224 -0.133 1.00 1.00 H new ATOM 0 HB3 CYS A 73 70.545 -9.855 -0.234 1.00 1.00 H new ATOM 0 HG CYS A 73 73.314 -9.945 -0.893 1.00 1.00 H new ATOM 1078 N ASN A 74 69.057 -9.476 -3.914 1.00 1.00 N ATOM 1079 CA ASN A 74 68.596 -10.581 -4.804 1.00 1.00 C ATOM 1080 C ASN A 74 69.071 -10.321 -6.236 1.00 1.00 C ATOM 1081 O ASN A 74 68.419 -9.641 -7.002 1.00 1.00 O ATOM 1082 CB ASN A 74 67.067 -10.648 -4.779 1.00 1.00 C ATOM 1083 CG ASN A 74 66.582 -10.696 -3.329 1.00 1.00 C ATOM 1084 OD1 ASN A 74 66.487 -9.586 -2.649 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 66.286 -11.753 -2.809 1.00 1.00 N flip ATOM 0 H ASN A 74 69.071 -8.551 -4.343 1.00 1.00 H new ATOM 0 HA ASN A 74 69.010 -11.526 -4.452 1.00 1.00 H new ATOM 0 HB2 ASN A 74 66.646 -9.780 -5.286 1.00 1.00 H new ATOM 0 HB3 ASN A 74 66.722 -11.530 -5.318 1.00 1.00 H new ATOM 0 HD21 ASN A 74 66.360 -12.621 -3.340 1.00 1.00 H new ATOM 0 HD22 ASN A 74 65.963 -11.773 -1.842 1.00 1.00 H new ATOM 1092 N HIS A 75 70.201 -10.863 -6.602 1.00 1.00 N ATOM 1093 CA HIS A 75 70.720 -10.656 -7.985 1.00 1.00 C ATOM 1094 C HIS A 75 71.264 -9.232 -8.125 1.00 1.00 C ATOM 1095 O HIS A 75 70.574 -8.265 -7.874 1.00 1.00 O ATOM 1096 CB HIS A 75 69.586 -10.877 -8.995 1.00 1.00 C ATOM 1097 CG HIS A 75 70.154 -11.423 -10.276 1.00 1.00 C ATOM 1098 ND1 HIS A 75 70.713 -10.604 -11.245 1.00 1.00 N ATOM 1099 CD2 HIS A 75 70.258 -12.705 -10.761 1.00 1.00 C ATOM 1100 CE1 HIS A 75 71.124 -11.391 -12.256 1.00 1.00 C ATOM 1101 NE2 HIS A 75 70.871 -12.677 -12.010 1.00 1.00 N ATOM 0 H HIS A 75 70.789 -11.442 -6.002 1.00 1.00 H new ATOM 0 HA HIS A 75 71.523 -11.367 -8.180 1.00 1.00 H new ATOM 0 HB2 HIS A 75 68.851 -11.570 -8.586 1.00 1.00 H new ATOM 0 HB3 HIS A 75 69.067 -9.938 -9.186 1.00 1.00 H new ATOM 0 HD2 HIS A 75 69.917 -13.595 -10.252 1.00 1.00 H new ATOM 0 HE1 HIS A 75 71.599 -11.027 -13.155 1.00 1.00 H new ATOM 0 HE2 HIS A 75 71.082 -13.473 -12.611 1.00 1.00 H new ATOM 1110 N CYS A 76 72.500 -9.100 -8.528 1.00 1.00 N ATOM 1111 CA CYS A 76 73.095 -7.743 -8.688 1.00 1.00 C ATOM 1112 C CYS A 76 74.615 -7.869 -8.817 1.00 1.00 C ATOM 1113 O CYS A 76 75.192 -7.540 -9.835 1.00 1.00 O ATOM 1114 CB CYS A 76 72.745 -6.886 -7.465 1.00 1.00 C ATOM 1115 SG CYS A 76 74.129 -5.784 -7.082 1.00 1.00 S ATOM 0 H CYS A 76 73.123 -9.875 -8.753 1.00 1.00 H new ATOM 0 HA CYS A 76 72.696 -7.269 -9.584 1.00 1.00 H new ATOM 0 HB2 CYS A 76 71.846 -6.302 -7.662 1.00 1.00 H new ATOM 0 HB3 CYS A 76 72.529 -7.526 -6.610 1.00 1.00 H new ATOM 0 HG CYS A 76 73.831 -5.056 -6.047 1.00 1.00 H new ATOM 1120 N GLU A 77 75.268 -8.342 -7.791 1.00 1.00 N ATOM 1121 CA GLU A 77 76.750 -8.486 -7.852 1.00 1.00 C ATOM 1122 C GLU A 77 77.116 -9.536 -8.899 1.00 1.00 C ATOM 1123 O GLU A 77 76.272 -10.027 -9.624 1.00 1.00 O ATOM 1124 CB GLU A 77 77.284 -8.925 -6.482 1.00 1.00 C ATOM 1125 CG GLU A 77 76.303 -9.908 -5.840 1.00 1.00 C ATOM 1126 CD GLU A 77 75.963 -11.016 -6.838 1.00 1.00 C ATOM 1127 OE1 GLU A 77 76.734 -11.957 -6.934 1.00 1.00 O ATOM 1128 OE2 GLU A 77 74.937 -10.905 -7.490 1.00 1.00 O ATOM 0 H GLU A 77 74.839 -8.635 -6.913 1.00 1.00 H new ATOM 0 HA GLU A 77 77.194 -7.528 -8.123 1.00 1.00 H new ATOM 0 HB2 GLU A 77 78.262 -9.393 -6.595 1.00 1.00 H new ATOM 0 HB3 GLU A 77 77.418 -8.056 -5.837 1.00 1.00 H new ATOM 0 HG2 GLU A 77 76.740 -10.338 -4.939 1.00 1.00 H new ATOM 0 HG3 GLU A 77 75.395 -9.386 -5.537 1.00 1.00 H new ATOM 1135 N LEU A 78 78.370 -9.891 -8.976 1.00 1.00 N ATOM 1136 CA LEU A 78 78.802 -10.917 -9.965 1.00 1.00 C ATOM 1137 C LEU A 78 79.041 -12.237 -9.229 1.00 1.00 C ATOM 1138 O LEU A 78 78.801 -13.297 -9.764 1.00 1.00 O ATOM 1139 CB LEU A 78 80.096 -10.449 -10.650 1.00 1.00 C ATOM 1140 CG LEU A 78 80.044 -10.792 -12.140 1.00 1.00 C ATOM 1141 CD1 LEU A 78 79.750 -12.283 -12.311 1.00 1.00 C ATOM 1142 CD2 LEU A 78 78.938 -9.975 -12.812 1.00 1.00 C ATOM 0 H LEU A 78 79.116 -9.512 -8.393 1.00 1.00 H new ATOM 0 HA LEU A 78 78.033 -11.059 -10.725 1.00 1.00 H new ATOM 0 HB2 LEU A 78 80.220 -9.374 -10.519 1.00 1.00 H new ATOM 0 HB3 LEU A 78 80.958 -10.928 -10.186 1.00 1.00 H new ATOM 0 HG LEU A 78 81.003 -10.556 -12.601 1.00 1.00 H new ATOM 0 HD11 LEU A 78 79.713 -12.527 -13.373 1.00 1.00 H new ATOM 0 HD12 LEU A 78 80.536 -12.866 -11.832 1.00 1.00 H new ATOM 0 HD13 LEU A 78 78.791 -12.520 -11.851 1.00 1.00 H new ATOM 0 HD21 LEU A 78 78.900 -10.218 -13.874 1.00 1.00 H new ATOM 0 HD22 LEU A 78 77.979 -10.212 -12.351 1.00 1.00 H new ATOM 0 HD23 LEU A 78 79.146 -8.912 -12.691 1.00 1.00 H new