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= 0.138 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.509 USER MOD Single : A 68 CYS SG : rot 180:sc= -3.31 USER MOD Single : A 73 CYS SG : rot -49:sc= -0.0321 USER MOD Single : A 74 ASN : amide:sc= -0.294 X(o=-0.29,f=-0.29) USER MOD Single : A 75 HIS : no HD1:sc=-0.00376 X(o=-0.0038,f=-0.2) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 61.764 4.247 -7.120 1.00 1.00 N ATOM 878 CA GLY A 59 61.321 3.560 -5.870 1.00 1.00 C ATOM 879 C GLY A 59 61.711 2.082 -5.935 1.00 1.00 C ATOM 880 O GLY A 59 60.973 1.215 -5.508 1.00 1.00 O ATOM 0 HA2 GLY A 59 61.781 4.031 -5.001 1.00 1.00 H new ATOM 0 HA3 GLY A 59 60.242 3.658 -5.752 1.00 1.00 H new ATOM 884 N CYS A 60 62.865 1.787 -6.467 1.00 1.00 N ATOM 885 CA CYS A 60 63.306 0.367 -6.564 1.00 1.00 C ATOM 886 C CYS A 60 63.112 -0.324 -5.213 1.00 1.00 C ATOM 887 O CYS A 60 63.064 0.313 -4.180 1.00 1.00 O ATOM 888 CB CYS A 60 64.785 0.320 -6.955 1.00 1.00 C ATOM 889 SG CYS A 60 65.070 1.419 -8.365 1.00 1.00 S ATOM 0 H CYS A 60 63.524 2.471 -6.840 1.00 1.00 H new ATOM 0 HA CYS A 60 62.713 -0.147 -7.320 1.00 1.00 H new ATOM 0 HB2 CYS A 60 65.405 0.624 -6.112 1.00 1.00 H new ATOM 0 HB3 CYS A 60 65.073 -0.700 -7.211 1.00 1.00 H new ATOM 0 HG CYS A 60 66.326 1.382 -8.697 1.00 1.00 H new ATOM 894 N GLY A 61 63.000 -1.624 -5.215 1.00 1.00 N ATOM 895 CA GLY A 61 62.808 -2.358 -3.933 1.00 1.00 C ATOM 896 C GLY A 61 61.646 -1.735 -3.157 1.00 1.00 C ATOM 897 O GLY A 61 61.789 -1.344 -2.016 1.00 1.00 O ATOM 0 H GLY A 61 63.033 -2.210 -6.050 1.00 1.00 H new ATOM 0 HA2 GLY A 61 62.604 -3.410 -4.131 1.00 1.00 H new ATOM 0 HA3 GLY A 61 63.720 -2.317 -3.338 1.00 1.00 H new ATOM 901 N THR A 62 60.496 -1.635 -3.768 1.00 1.00 N ATOM 902 CA THR A 62 59.331 -1.030 -3.063 1.00 1.00 C ATOM 903 C THR A 62 59.177 -1.660 -1.684 1.00 1.00 C ATOM 904 O THR A 62 58.490 -1.135 -0.831 1.00 1.00 O ATOM 905 CB THR A 62 58.057 -1.265 -3.867 1.00 1.00 C ATOM 906 OG1 THR A 62 57.527 -2.543 -3.546 1.00 1.00 O ATOM 907 CG2 THR A 62 58.375 -1.202 -5.362 1.00 1.00 C ATOM 0 H THR A 62 60.314 -1.945 -4.722 1.00 1.00 H new ATOM 0 HA THR A 62 59.501 0.041 -2.958 1.00 1.00 H new ATOM 0 HB THR A 62 57.325 -0.495 -3.622 1.00 1.00 H new ATOM 0 HG1 THR A 62 56.707 -2.696 -4.060 1.00 1.00 H new ATOM 0 HG21 THR A 62 57.463 -1.370 -5.935 1.00 1.00 H new ATOM 0 HG22 THR A 62 58.782 -0.221 -5.606 1.00 1.00 H new ATOM 0 HG23 THR A 62 59.107 -1.970 -5.611 1.00 1.00 H new ATOM 915 N ASP A 63 59.817 -2.772 -1.449 1.00 1.00 N ATOM 916 CA ASP A 63 59.711 -3.408 -0.109 1.00 1.00 C ATOM 917 C ASP A 63 60.430 -2.507 0.891 1.00 1.00 C ATOM 918 O ASP A 63 61.205 -2.959 1.706 1.00 1.00 O ATOM 919 CB ASP A 63 60.375 -4.786 -0.137 1.00 1.00 C ATOM 920 CG ASP A 63 59.832 -5.591 -1.319 1.00 1.00 C ATOM 921 OD1 ASP A 63 58.650 -5.894 -1.311 1.00 1.00 O ATOM 922 OD2 ASP A 63 60.606 -5.891 -2.212 1.00 1.00 O ATOM 0 H ASP A 63 60.404 -3.264 -2.122 1.00 1.00 H new ATOM 0 HA ASP A 63 58.666 -3.534 0.174 1.00 1.00 H new ATOM 0 HB2 ASP A 63 61.456 -4.679 -0.223 1.00 1.00 H new ATOM 0 HB3 ASP A 63 60.180 -5.314 0.796 1.00 1.00 H new ATOM 927 N ILE A 64 60.188 -1.225 0.796 1.00 1.00 N ATOM 928 CA ILE A 64 60.855 -0.237 1.694 1.00 1.00 C ATOM 929 C ILE A 64 62.254 0.033 1.171 1.00 1.00 C ATOM 930 O ILE A 64 63.220 -0.584 1.574 1.00 1.00 O ATOM 931 CB ILE A 64 60.920 -0.735 3.136 1.00 1.00 C ATOM 932 CG1 ILE A 64 59.511 -1.092 3.615 1.00 1.00 C ATOM 933 CG2 ILE A 64 61.498 0.363 4.030 1.00 1.00 C ATOM 934 CD1 ILE A 64 59.595 -1.792 4.973 1.00 1.00 C ATOM 0 H ILE A 64 59.544 -0.814 0.120 1.00 1.00 H new ATOM 0 HA ILE A 64 60.268 0.682 1.696 1.00 1.00 H new ATOM 0 HB ILE A 64 61.557 -1.618 3.187 1.00 1.00 H new ATOM 0 HG12 ILE A 64 58.904 -0.190 3.696 1.00 1.00 H new ATOM 0 HG13 ILE A 64 59.022 -1.742 2.889 1.00 1.00 H new ATOM 0 HG21 ILE A 64 61.544 0.007 5.059 1.00 1.00 H new ATOM 0 HG22 ILE A 64 62.501 0.619 3.689 1.00 1.00 H new ATOM 0 HG23 ILE A 64 60.861 1.246 3.980 1.00 1.00 H new ATOM 0 HD11 ILE A 64 58.591 -2.046 5.314 1.00 1.00 H new ATOM 0 HD12 ILE A 64 60.187 -2.702 4.877 1.00 1.00 H new ATOM 0 HD13 ILE A 64 60.066 -1.127 5.697 1.00 1.00 H new ATOM 946 N THR A 65 62.359 0.953 0.261 1.00 1.00 N ATOM 947 CA THR A 65 63.682 1.281 -0.322 1.00 1.00 C ATOM 948 C THR A 65 64.632 1.760 0.761 1.00 1.00 C ATOM 949 O THR A 65 65.453 1.007 1.245 1.00 1.00 O ATOM 950 CB THR A 65 63.514 2.382 -1.361 1.00 1.00 C ATOM 951 OG1 THR A 65 64.705 3.152 -1.428 1.00 1.00 O ATOM 952 CG2 THR A 65 62.342 3.283 -0.968 1.00 1.00 C ATOM 0 H THR A 65 61.578 1.496 -0.107 1.00 1.00 H new ATOM 0 HA THR A 65 64.095 0.386 -0.787 1.00 1.00 H new ATOM 0 HB THR A 65 63.314 1.936 -2.335 1.00 1.00 H new ATOM 0 HG1 THR A 65 64.600 3.860 -2.097 1.00 1.00 H new ATOM 0 HG21 THR A 65 62.223 4.070 -1.712 1.00 1.00 H new ATOM 0 HG22 THR A 65 61.429 2.690 -0.917 1.00 1.00 H new ATOM 0 HG23 THR A 65 62.538 3.731 0.006 1.00 1.00 H new ATOM 960 N VAL A 66 64.537 3.010 1.138 1.00 1.00 N ATOM 961 CA VAL A 66 65.443 3.542 2.191 1.00 1.00 C ATOM 962 C VAL A 66 65.839 2.398 3.116 1.00 1.00 C ATOM 963 O VAL A 66 66.984 2.260 3.498 1.00 1.00 O ATOM 964 CB VAL A 66 64.722 4.629 2.992 1.00 1.00 C ATOM 965 CG1 VAL A 66 64.447 5.832 2.088 1.00 1.00 C ATOM 966 CG2 VAL A 66 63.397 4.076 3.521 1.00 1.00 C ATOM 0 H VAL A 66 63.870 3.682 0.760 1.00 1.00 H new ATOM 0 HA VAL A 66 66.333 3.974 1.733 1.00 1.00 H new ATOM 0 HB VAL A 66 65.348 4.939 3.829 1.00 1.00 H new ATOM 0 HG11 VAL A 66 63.934 6.606 2.658 1.00 1.00 H new ATOM 0 HG12 VAL A 66 65.390 6.226 1.709 1.00 1.00 H new ATOM 0 HG13 VAL A 66 63.821 5.523 1.251 1.00 1.00 H new ATOM 0 HG21 VAL A 66 62.882 4.849 4.092 1.00 1.00 H new ATOM 0 HG22 VAL A 66 62.772 3.766 2.684 1.00 1.00 H new ATOM 0 HG23 VAL A 66 63.592 3.218 4.165 1.00 1.00 H new ATOM 976 N ILE A 67 64.899 1.551 3.450 1.00 1.00 N ATOM 977 CA ILE A 67 65.236 0.384 4.320 1.00 1.00 C ATOM 978 C ILE A 67 64.506 -0.871 3.835 1.00 1.00 C ATOM 979 O ILE A 67 63.455 -1.215 4.332 1.00 1.00 O ATOM 980 CB ILE A 67 64.825 0.671 5.765 1.00 1.00 C ATOM 981 CG1 ILE A 67 65.583 1.898 6.275 1.00 1.00 C ATOM 982 CG2 ILE A 67 65.163 -0.536 6.642 1.00 1.00 C ATOM 983 CD1 ILE A 67 65.063 2.280 7.663 1.00 1.00 C ATOM 0 H ILE A 67 63.923 1.615 3.162 1.00 1.00 H new ATOM 0 HA ILE A 67 66.312 0.219 4.269 1.00 1.00 H new ATOM 0 HB ILE A 67 63.752 0.861 5.806 1.00 1.00 H new ATOM 0 HG12 ILE A 67 66.651 1.685 6.321 1.00 1.00 H new ATOM 0 HG13 ILE A 67 65.453 2.731 5.585 1.00 1.00 H new ATOM 0 HG21 ILE A 67 64.870 -0.331 7.672 1.00 1.00 H new ATOM 0 HG22 ILE A 67 64.625 -1.412 6.279 1.00 1.00 H new ATOM 0 HG23 ILE A 67 66.235 -0.727 6.601 1.00 1.00 H new ATOM 0 HD11 ILE A 67 65.603 3.154 8.026 1.00 1.00 H new ATOM 0 HD12 ILE A 67 63.999 2.510 7.602 1.00 1.00 H new ATOM 0 HD13 ILE A 67 65.216 1.448 8.350 1.00 1.00 H new ATOM 995 N CYS A 68 65.070 -1.584 2.906 1.00 1.00 N ATOM 996 CA CYS A 68 64.417 -2.837 2.431 1.00 1.00 C ATOM 997 C CYS A 68 64.944 -4.013 3.258 1.00 1.00 C ATOM 998 O CYS A 68 66.070 -3.998 3.714 1.00 1.00 O ATOM 999 CB CYS A 68 64.744 -3.054 0.949 1.00 1.00 C ATOM 1000 SG CYS A 68 66.390 -3.791 0.793 1.00 1.00 S ATOM 0 H CYS A 68 65.955 -1.356 2.453 1.00 1.00 H new ATOM 0 HA CYS A 68 63.336 -2.762 2.548 1.00 1.00 H new ATOM 0 HB2 CYS A 68 63.998 -3.705 0.493 1.00 1.00 H new ATOM 0 HB3 CYS A 68 64.707 -2.104 0.415 1.00 1.00 H new ATOM 0 HG CYS A 68 66.665 -3.976 -0.464 1.00 1.00 H new ATOM 1005 N PRO A 69 64.145 -5.030 3.467 1.00 1.00 N ATOM 1006 CA PRO A 69 64.570 -6.213 4.265 1.00 1.00 C ATOM 1007 C PRO A 69 65.923 -6.749 3.790 1.00 1.00 C ATOM 1008 O PRO A 69 66.696 -7.288 4.557 1.00 1.00 O ATOM 1009 CB PRO A 69 63.454 -7.253 4.045 1.00 1.00 C ATOM 1010 CG PRO A 69 62.550 -6.688 2.994 1.00 1.00 C ATOM 1011 CD PRO A 69 62.771 -5.174 2.972 1.00 1.00 C ATOM 0 HA PRO A 69 64.704 -5.968 5.319 1.00 1.00 H new ATOM 0 HB2 PRO A 69 63.871 -8.208 3.726 1.00 1.00 H new ATOM 0 HB3 PRO A 69 62.907 -7.437 4.970 1.00 1.00 H new ATOM 0 HG2 PRO A 69 62.773 -7.123 2.020 1.00 1.00 H new ATOM 0 HG3 PRO A 69 61.509 -6.921 3.216 1.00 1.00 H new ATOM 0 HD2 PRO A 69 62.660 -4.765 1.968 1.00 1.00 H new ATOM 0 HD3 PRO A 69 62.056 -4.653 3.609 1.00 1.00 H new ATOM 1019 N TRP A 70 66.212 -6.598 2.527 1.00 1.00 N ATOM 1020 CA TRP A 70 67.512 -7.087 1.992 1.00 1.00 C ATOM 1021 C TRP A 70 68.610 -6.063 2.305 1.00 1.00 C ATOM 1022 O TRP A 70 69.779 -6.306 2.084 1.00 1.00 O ATOM 1023 CB TRP A 70 67.389 -7.272 0.475 1.00 1.00 C ATOM 1024 CG TRP A 70 68.695 -7.738 -0.083 1.00 1.00 C ATOM 1025 CD1 TRP A 70 69.665 -8.360 0.625 1.00 1.00 C ATOM 1026 CD2 TRP A 70 69.191 -7.632 -1.450 1.00 1.00 C ATOM 1027 NE1 TRP A 70 70.724 -8.642 -0.217 1.00 1.00 N ATOM 1028 CE2 TRP A 70 70.481 -8.214 -1.507 1.00 1.00 C ATOM 1029 CE3 TRP A 70 68.654 -7.094 -2.632 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 71.211 -8.259 -2.698 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 69.384 -7.138 -3.829 1.00 1.00 C ATOM 1032 CH2 TRP A 70 70.659 -7.718 -3.863 1.00 1.00 C ATOM 0 H TRP A 70 65.601 -6.155 1.841 1.00 1.00 H new ATOM 0 HA TRP A 70 67.771 -8.039 2.455 1.00 1.00 H new ATOM 0 HB2 TRP A 70 66.607 -7.997 0.250 1.00 1.00 H new ATOM 0 HB3 TRP A 70 67.097 -6.332 0.007 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.619 -8.598 1.678 1.00 1.00 H new ATOM 0 HE1 TRP A 70 71.581 -9.110 0.079 1.00 1.00 H new ATOM 0 HE3 TRP A 70 67.673 -6.644 -2.619 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 72.193 -8.708 -2.718 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 68.960 -6.722 -4.731 1.00 1.00 H new ATOM 0 HH2 TRP A 70 71.215 -7.747 -4.788 1.00 1.00 H new ATOM 1043 N GLU A 71 68.244 -4.915 2.816 1.00 1.00 N ATOM 1044 CA GLU A 71 69.270 -3.881 3.135 1.00 1.00 C ATOM 1045 C GLU A 71 69.952 -4.228 4.461 1.00 1.00 C ATOM 1046 O GLU A 71 71.124 -3.974 4.652 1.00 1.00 O ATOM 1047 CB GLU A 71 68.596 -2.507 3.250 1.00 1.00 C ATOM 1048 CG GLU A 71 69.584 -1.416 2.831 1.00 1.00 C ATOM 1049 CD GLU A 71 69.067 -0.053 3.296 1.00 1.00 C ATOM 1050 OE1 GLU A 71 69.230 0.253 4.465 1.00 1.00 O ATOM 1051 OE2 GLU A 71 68.518 0.661 2.473 1.00 1.00 O ATOM 0 H GLU A 71 67.281 -4.651 3.025 1.00 1.00 H new ATOM 0 HA GLU A 71 70.015 -3.854 2.340 1.00 1.00 H new ATOM 0 HB2 GLU A 71 67.709 -2.471 2.617 1.00 1.00 H new ATOM 0 HB3 GLU A 71 68.264 -2.338 4.274 1.00 1.00 H new ATOM 0 HG2 GLU A 71 70.564 -1.612 3.265 1.00 1.00 H new ATOM 0 HG3 GLU A 71 69.708 -1.420 1.748 1.00 1.00 H new ATOM 1058 N ALA A 72 69.224 -4.802 5.379 1.00 1.00 N ATOM 1059 CA ALA A 72 69.826 -5.159 6.693 1.00 1.00 C ATOM 1060 C ALA A 72 70.810 -6.317 6.511 1.00 1.00 C ATOM 1061 O ALA A 72 70.675 -7.359 7.120 1.00 1.00 O ATOM 1062 CB ALA A 72 68.720 -5.580 7.663 1.00 1.00 C ATOM 0 H ALA A 72 68.237 -5.039 5.275 1.00 1.00 H new ATOM 0 HA ALA A 72 70.355 -4.294 7.094 1.00 1.00 H new ATOM 0 HB1 ALA A 72 69.160 -5.842 8.625 1.00 1.00 H new ATOM 0 HB2 ALA A 72 68.020 -4.755 7.796 1.00 1.00 H new ATOM 0 HB3 ALA A 72 68.191 -6.443 7.259 1.00 1.00 H new ATOM 1068 N CYS A 73 71.802 -6.142 5.681 1.00 1.00 N ATOM 1069 CA CYS A 73 72.793 -7.234 5.470 1.00 1.00 C ATOM 1070 C CYS A 73 73.593 -7.446 6.756 1.00 1.00 C ATOM 1071 O CYS A 73 74.537 -8.209 6.793 1.00 1.00 O ATOM 1072 CB CYS A 73 73.742 -6.850 4.332 1.00 1.00 C ATOM 1073 SG CYS A 73 74.498 -8.345 3.646 1.00 1.00 S ATOM 0 H CYS A 73 71.968 -5.292 5.142 1.00 1.00 H new ATOM 0 HA CYS A 73 72.272 -8.155 5.209 1.00 1.00 H new ATOM 0 HB2 CYS A 73 73.197 -6.316 3.554 1.00 1.00 H new ATOM 0 HB3 CYS A 73 74.515 -6.175 4.701 1.00 1.00 H new ATOM 0 HG CYS A 73 74.965 -9.078 4.613 1.00 1.00 H new ATOM 1078 N ASN A 74 73.218 -6.770 7.809 1.00 1.00 N ATOM 1079 CA ASN A 74 73.947 -6.920 9.102 1.00 1.00 C ATOM 1080 C ASN A 74 75.370 -6.373 8.954 1.00 1.00 C ATOM 1081 O ASN A 74 75.570 -5.185 8.797 1.00 1.00 O ATOM 1082 CB ASN A 74 73.988 -8.400 9.501 1.00 1.00 C ATOM 1083 CG ASN A 74 72.617 -9.032 9.253 1.00 1.00 C ATOM 1084 OD1 ASN A 74 72.513 -10.042 8.585 1.00 1.00 O ATOM 1085 ND2 ASN A 74 71.554 -8.477 9.766 1.00 1.00 N ATOM 0 H ASN A 74 72.434 -6.117 7.829 1.00 1.00 H new ATOM 0 HA ASN A 74 73.430 -6.358 9.880 1.00 1.00 H new ATOM 0 HB2 ASN A 74 74.751 -8.922 8.924 1.00 1.00 H new ATOM 0 HB3 ASN A 74 74.261 -8.497 10.552 1.00 1.00 H new ATOM 0 HD21 ASN A 74 70.635 -8.891 9.607 1.00 1.00 H new ATOM 0 HD22 ASN A 74 71.641 -7.629 10.327 1.00 1.00 H new ATOM 1092 N HIS A 75 76.361 -7.223 9.005 1.00 1.00 N ATOM 1093 CA HIS A 75 77.766 -6.741 8.868 1.00 1.00 C ATOM 1094 C HIS A 75 77.852 -5.743 7.709 1.00 1.00 C ATOM 1095 O HIS A 75 77.239 -5.921 6.675 1.00 1.00 O ATOM 1096 CB HIS A 75 78.691 -7.937 8.595 1.00 1.00 C ATOM 1097 CG HIS A 75 79.389 -8.331 9.867 1.00 1.00 C ATOM 1098 ND1 HIS A 75 80.290 -7.492 10.506 1.00 1.00 N ATOM 1099 CD2 HIS A 75 79.330 -9.471 10.632 1.00 1.00 C ATOM 1100 CE1 HIS A 75 80.734 -8.131 11.604 1.00 1.00 C ATOM 1101 NE2 HIS A 75 80.180 -9.339 11.726 1.00 1.00 N ATOM 0 H HIS A 75 76.258 -8.229 9.136 1.00 1.00 H new ATOM 0 HA HIS A 75 78.076 -6.249 9.790 1.00 1.00 H new ATOM 0 HB2 HIS A 75 78.113 -8.777 8.210 1.00 1.00 H new ATOM 0 HB3 HIS A 75 79.424 -7.677 7.831 1.00 1.00 H new ATOM 0 HD2 HIS A 75 78.719 -10.335 10.418 1.00 1.00 H new ATOM 0 HE1 HIS A 75 81.449 -7.718 12.300 1.00 1.00 H new ATOM 0 HE2 HIS A 75 80.345 -10.022 12.466 1.00 1.00 H new ATOM 1110 N CYS A 76 78.607 -4.691 7.878 1.00 1.00 N ATOM 1111 CA CYS A 76 78.732 -3.678 6.793 1.00 1.00 C ATOM 1112 C CYS A 76 79.739 -2.605 7.216 1.00 1.00 C ATOM 1113 O CYS A 76 80.813 -2.492 6.657 1.00 1.00 O ATOM 1114 CB CYS A 76 77.366 -3.030 6.536 1.00 1.00 C ATOM 1115 SG CYS A 76 77.052 -2.970 4.754 1.00 1.00 S ATOM 0 H CYS A 76 79.143 -4.490 8.722 1.00 1.00 H new ATOM 0 HA CYS A 76 79.078 -4.162 5.880 1.00 1.00 H new ATOM 0 HB2 CYS A 76 76.582 -3.599 7.035 1.00 1.00 H new ATOM 0 HB3 CYS A 76 77.345 -2.024 6.954 1.00 1.00 H new ATOM 0 HG CYS A 76 75.893 -2.423 4.536 1.00 1.00 H new ATOM 1120 N GLU A 77 79.399 -1.815 8.199 1.00 1.00 N ATOM 1121 CA GLU A 77 80.334 -0.749 8.657 1.00 1.00 C ATOM 1122 C GLU A 77 81.508 -1.384 9.408 1.00 1.00 C ATOM 1123 O GLU A 77 81.326 -2.146 10.337 1.00 1.00 O ATOM 1124 CB GLU A 77 79.594 0.222 9.586 1.00 1.00 C ATOM 1125 CG GLU A 77 78.683 -0.564 10.531 1.00 1.00 C ATOM 1126 CD GLU A 77 77.342 -0.829 9.846 1.00 1.00 C ATOM 1127 OE1 GLU A 77 76.763 0.117 9.336 1.00 1.00 O ATOM 1128 OE2 GLU A 77 76.916 -1.972 9.842 1.00 1.00 O ATOM 0 H GLU A 77 78.514 -1.862 8.704 1.00 1.00 H new ATOM 0 HA GLU A 77 80.711 -0.204 7.792 1.00 1.00 H new ATOM 0 HB2 GLU A 77 80.311 0.809 10.160 1.00 1.00 H new ATOM 0 HB3 GLU A 77 79.004 0.925 8.998 1.00 1.00 H new ATOM 0 HG2 GLU A 77 79.155 -1.507 10.807 1.00 1.00 H new ATOM 0 HG3 GLU A 77 78.528 -0.004 11.453 1.00 1.00 H new ATOM 1135 N LEU A 78 82.713 -1.073 9.013 1.00 1.00 N ATOM 1136 CA LEU A 78 83.899 -1.655 9.703 1.00 1.00 C ATOM 1137 C LEU A 78 83.699 -3.164 9.879 1.00 1.00 C ATOM 1138 O LEU A 78 83.876 -3.703 10.954 1.00 1.00 O ATOM 1139 CB LEU A 78 84.063 -0.995 11.076 1.00 1.00 C ATOM 1140 CG LEU A 78 84.699 0.386 10.907 1.00 1.00 C ATOM 1141 CD1 LEU A 78 83.790 1.266 10.048 1.00 1.00 C ATOM 1142 CD2 LEU A 78 84.882 1.033 12.282 1.00 1.00 C ATOM 0 H LEU A 78 82.927 -0.441 8.242 1.00 1.00 H new ATOM 0 HA LEU A 78 84.793 -1.477 9.105 1.00 1.00 H new ATOM 0 HB2 LEU A 78 83.093 -0.903 11.565 1.00 1.00 H new ATOM 0 HB3 LEU A 78 84.686 -1.618 11.718 1.00 1.00 H new ATOM 0 HG LEU A 78 85.669 0.282 10.420 1.00 1.00 H new ATOM 0 HD11 LEU A 78 84.244 2.250 9.928 1.00 1.00 H new ATOM 0 HD12 LEU A 78 83.657 0.806 9.069 1.00 1.00 H new ATOM 0 HD13 LEU A 78 82.820 1.371 10.534 1.00 1.00 H new ATOM 0 HD21 LEU A 78 85.335 2.017 12.164 1.00 1.00 H new ATOM 0 HD22 LEU A 78 83.912 1.136 12.768 1.00 1.00 H new ATOM 0 HD23 LEU A 78 85.530 0.407 12.895 1.00 1.00 H new