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 USER MOD Single : A 62 THR OG1 : rot 37:sc= -0.22! USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= 0.147 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= 0.00428 X(o=0.0043,f=0) USER MOD Single : A 75 HIS : no HD1:sc= -0.159 X(o=-0.16,f=-0.11) USER MOD Single : A 76 CYS SG : rot -125:sc= 0.864 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 65.978 9.819 -3.960 1.00 1.00 N ATOM 878 CA GLY A 59 65.738 8.995 -2.743 1.00 1.00 C ATOM 879 C GLY A 59 65.000 7.712 -3.129 1.00 1.00 C ATOM 880 O GLY A 59 64.006 7.742 -3.827 1.00 1.00 O ATOM 0 HA2 GLY A 59 66.686 8.751 -2.264 1.00 1.00 H new ATOM 0 HA3 GLY A 59 65.151 9.560 -2.019 1.00 1.00 H new ATOM 884 N CYS A 60 65.479 6.585 -2.680 1.00 1.00 N ATOM 885 CA CYS A 60 64.808 5.299 -3.019 1.00 1.00 C ATOM 886 C CYS A 60 63.618 5.088 -2.080 1.00 1.00 C ATOM 887 O CYS A 60 62.688 4.370 -2.390 1.00 1.00 O ATOM 888 CB CYS A 60 65.804 4.146 -2.856 1.00 1.00 C ATOM 889 SG CYS A 60 66.489 3.705 -4.472 1.00 1.00 S ATOM 0 H CYS A 60 66.308 6.499 -2.092 1.00 1.00 H new ATOM 0 HA CYS A 60 64.457 5.328 -4.050 1.00 1.00 H new ATOM 0 HB2 CYS A 60 66.605 4.437 -2.177 1.00 1.00 H new ATOM 0 HB3 CYS A 60 65.308 3.283 -2.412 1.00 1.00 H new ATOM 0 HG CYS A 60 67.336 2.728 -4.333 1.00 1.00 H new ATOM 894 N GLY A 61 63.643 5.709 -0.933 1.00 1.00 N ATOM 895 CA GLY A 61 62.519 5.548 0.032 1.00 1.00 C ATOM 896 C GLY A 61 63.006 5.902 1.438 1.00 1.00 C ATOM 897 O GLY A 61 62.766 5.183 2.387 1.00 1.00 O ATOM 0 H GLY A 61 64.396 6.323 -0.622 1.00 1.00 H new ATOM 0 HA2 GLY A 61 61.687 6.193 -0.250 1.00 1.00 H new ATOM 0 HA3 GLY A 61 62.149 4.523 0.010 1.00 1.00 H new ATOM 901 N THR A 62 63.695 7.004 1.573 1.00 1.00 N ATOM 902 CA THR A 62 64.210 7.416 2.911 1.00 1.00 C ATOM 903 C THR A 62 64.987 6.259 3.549 1.00 1.00 C ATOM 904 O THR A 62 65.472 6.365 4.658 1.00 1.00 O ATOM 905 CB THR A 62 63.038 7.814 3.817 1.00 1.00 C ATOM 906 OG1 THR A 62 61.971 6.893 3.639 1.00 1.00 O ATOM 907 CG2 THR A 62 62.565 9.223 3.454 1.00 1.00 C ATOM 0 H THR A 62 63.924 7.640 0.809 1.00 1.00 H new ATOM 0 HA THR A 62 64.877 8.270 2.789 1.00 1.00 H new ATOM 0 HB THR A 62 63.361 7.800 4.858 1.00 1.00 H new ATOM 0 HG1 THR A 62 62.334 5.991 3.517 1.00 1.00 H new ATOM 0 HG21 THR A 62 61.732 9.505 4.098 1.00 1.00 H new ATOM 0 HG22 THR A 62 63.385 9.928 3.591 1.00 1.00 H new ATOM 0 HG23 THR A 62 62.241 9.241 2.413 1.00 1.00 H new ATOM 915 N ASP A 63 65.113 5.159 2.859 1.00 1.00 N ATOM 916 CA ASP A 63 65.864 4.005 3.427 1.00 1.00 C ATOM 917 C ASP A 63 67.357 4.340 3.461 1.00 1.00 C ATOM 918 O ASP A 63 68.191 3.520 3.137 1.00 1.00 O ATOM 919 CB ASP A 63 65.637 2.768 2.555 1.00 1.00 C ATOM 920 CG ASP A 63 65.777 3.150 1.080 1.00 1.00 C ATOM 921 OD1 ASP A 63 66.886 3.085 0.575 1.00 1.00 O ATOM 922 OD2 ASP A 63 64.774 3.502 0.482 1.00 1.00 O ATOM 0 H ASP A 63 64.728 5.010 1.926 1.00 1.00 H new ATOM 0 HA ASP A 63 65.512 3.803 4.439 1.00 1.00 H new ATOM 0 HB2 ASP A 63 66.359 1.992 2.811 1.00 1.00 H new ATOM 0 HB3 ASP A 63 64.646 2.355 2.742 1.00 1.00 H new ATOM 927 N ILE A 64 67.696 5.541 3.846 1.00 1.00 N ATOM 928 CA ILE A 64 69.134 5.936 3.895 1.00 1.00 C ATOM 929 C ILE A 64 69.244 7.368 4.395 1.00 1.00 C ATOM 930 O ILE A 64 70.182 7.733 5.075 1.00 1.00 O ATOM 931 CB ILE A 64 69.738 5.848 2.493 1.00 1.00 C ATOM 932 CG1 ILE A 64 71.138 6.465 2.503 1.00 1.00 C ATOM 933 CG2 ILE A 64 68.853 6.612 1.506 1.00 1.00 C ATOM 934 CD1 ILE A 64 71.873 6.086 1.216 1.00 1.00 C ATOM 0 H ILE A 64 67.038 6.267 4.129 1.00 1.00 H new ATOM 0 HA ILE A 64 69.671 5.266 4.567 1.00 1.00 H new ATOM 0 HB ILE A 64 69.802 4.803 2.190 1.00 1.00 H new ATOM 0 HG12 ILE A 64 71.068 7.549 2.588 1.00 1.00 H new ATOM 0 HG13 ILE A 64 71.696 6.112 3.370 1.00 1.00 H new ATOM 0 HG21 ILE A 64 69.284 6.549 0.507 1.00 1.00 H new ATOM 0 HG22 ILE A 64 67.855 6.175 1.499 1.00 1.00 H new ATOM 0 HG23 ILE A 64 68.789 7.657 1.808 1.00 1.00 H new ATOM 0 HD11 ILE A 64 72.870 6.526 1.224 1.00 1.00 H new ATOM 0 HD12 ILE A 64 71.955 5.001 1.150 1.00 1.00 H new ATOM 0 HD13 ILE A 64 71.318 6.461 0.356 1.00 1.00 H new ATOM 946 N THR A 65 68.289 8.180 4.061 1.00 1.00 N ATOM 947 CA THR A 65 68.327 9.597 4.515 1.00 1.00 C ATOM 948 C THR A 65 68.671 9.631 6.004 1.00 1.00 C ATOM 949 O THR A 65 69.023 10.659 6.548 1.00 1.00 O ATOM 950 CB THR A 65 66.959 10.245 4.288 1.00 1.00 C ATOM 951 OG1 THR A 65 66.618 10.157 2.912 1.00 1.00 O ATOM 952 CG2 THR A 65 67.011 11.714 4.711 1.00 1.00 C ATOM 0 H THR A 65 67.481 7.927 3.492 1.00 1.00 H new ATOM 0 HA THR A 65 69.080 10.146 3.950 1.00 1.00 H new ATOM 0 HB THR A 65 66.207 9.726 4.883 1.00 1.00 H new ATOM 0 HG1 THR A 65 65.741 10.570 2.765 1.00 1.00 H new ATOM 0 HG21 THR A 65 66.036 12.174 4.549 1.00 1.00 H new ATOM 0 HG22 THR A 65 67.272 11.779 5.767 1.00 1.00 H new ATOM 0 HG23 THR A 65 67.762 12.237 4.119 1.00 1.00 H new ATOM 960 N VAL A 66 68.575 8.509 6.665 1.00 1.00 N ATOM 961 CA VAL A 66 68.899 8.468 8.117 1.00 1.00 C ATOM 962 C VAL A 66 69.359 7.060 8.509 1.00 1.00 C ATOM 963 O VAL A 66 70.371 6.893 9.161 1.00 1.00 O ATOM 964 CB VAL A 66 67.656 8.844 8.933 1.00 1.00 C ATOM 965 CG1 VAL A 66 67.393 10.345 8.802 1.00 1.00 C ATOM 966 CG2 VAL A 66 66.447 8.068 8.405 1.00 1.00 C ATOM 0 H VAL A 66 68.286 7.619 6.260 1.00 1.00 H new ATOM 0 HA VAL A 66 69.699 9.179 8.323 1.00 1.00 H new ATOM 0 HB VAL A 66 67.821 8.594 9.981 1.00 1.00 H new ATOM 0 HG11 VAL A 66 66.510 10.612 9.382 1.00 1.00 H new ATOM 0 HG12 VAL A 66 68.254 10.899 9.176 1.00 1.00 H new ATOM 0 HG13 VAL A 66 67.228 10.595 7.754 1.00 1.00 H new ATOM 0 HG21 VAL A 66 65.563 8.334 8.984 1.00 1.00 H new ATOM 0 HG22 VAL A 66 66.283 8.318 7.357 1.00 1.00 H new ATOM 0 HG23 VAL A 66 66.633 6.998 8.498 1.00 1.00 H new ATOM 976 N ILE A 67 68.626 6.045 8.128 1.00 1.00 N ATOM 977 CA ILE A 67 69.028 4.654 8.493 1.00 1.00 C ATOM 978 C ILE A 67 68.841 3.720 7.296 1.00 1.00 C ATOM 979 O ILE A 67 67.733 3.357 6.954 1.00 1.00 O ATOM 980 CB ILE A 67 68.164 4.164 9.657 1.00 1.00 C ATOM 981 CG1 ILE A 67 68.176 5.209 10.775 1.00 1.00 C ATOM 982 CG2 ILE A 67 68.724 2.844 10.189 1.00 1.00 C ATOM 983 CD1 ILE A 67 67.374 4.689 11.969 1.00 1.00 C ATOM 0 H ILE A 67 67.768 6.119 7.581 1.00 1.00 H new ATOM 0 HA ILE A 67 70.078 4.653 8.785 1.00 1.00 H new ATOM 0 HB ILE A 67 67.142 4.012 9.311 1.00 1.00 H new ATOM 0 HG12 ILE A 67 69.201 5.422 11.077 1.00 1.00 H new ATOM 0 HG13 ILE A 67 67.749 6.145 10.416 1.00 1.00 H new ATOM 0 HG21 ILE A 67 68.108 2.495 11.018 1.00 1.00 H new ATOM 0 HG22 ILE A 67 68.717 2.099 9.393 1.00 1.00 H new ATOM 0 HG23 ILE A 67 69.746 2.996 10.535 1.00 1.00 H new ATOM 0 HD11 ILE A 67 67.383 5.433 12.765 1.00 1.00 H new ATOM 0 HD12 ILE A 67 66.346 4.499 11.661 1.00 1.00 H new ATOM 0 HD13 ILE A 67 67.821 3.764 12.333 1.00 1.00 H new ATOM 995 N CYS A 68 69.909 3.314 6.666 1.00 1.00 N ATOM 996 CA CYS A 68 69.777 2.388 5.504 1.00 1.00 C ATOM 997 C CYS A 68 70.044 0.952 5.967 1.00 1.00 C ATOM 998 O CYS A 68 70.763 0.726 6.920 1.00 1.00 O ATOM 999 CB CYS A 68 70.785 2.775 4.419 1.00 1.00 C ATOM 1000 SG CYS A 68 72.373 3.185 5.184 1.00 1.00 S ATOM 0 H CYS A 68 70.864 3.582 6.904 1.00 1.00 H new ATOM 0 HA CYS A 68 68.768 2.458 5.096 1.00 1.00 H new ATOM 0 HB2 CYS A 68 70.911 1.952 3.715 1.00 1.00 H new ATOM 0 HB3 CYS A 68 70.413 3.627 3.850 1.00 1.00 H new ATOM 0 HG CYS A 68 73.228 3.511 4.261 1.00 1.00 H new ATOM 1005 N PRO A 69 69.462 -0.013 5.300 1.00 1.00 N ATOM 1006 CA PRO A 69 69.625 -1.450 5.643 1.00 1.00 C ATOM 1007 C PRO A 69 71.007 -1.771 6.225 1.00 1.00 C ATOM 1008 O PRO A 69 71.151 -2.651 7.050 1.00 1.00 O ATOM 1009 CB PRO A 69 69.422 -2.139 4.297 1.00 1.00 C ATOM 1010 CG PRO A 69 68.448 -1.271 3.565 1.00 1.00 C ATOM 1011 CD PRO A 69 68.585 0.150 4.130 1.00 1.00 C ATOM 0 HA PRO A 69 68.930 -1.773 6.418 1.00 1.00 H new ATOM 0 HB2 PRO A 69 70.362 -2.226 3.752 1.00 1.00 H new ATOM 0 HB3 PRO A 69 69.033 -3.149 4.425 1.00 1.00 H new ATOM 0 HG2 PRO A 69 68.655 -1.280 2.495 1.00 1.00 H new ATOM 0 HG3 PRO A 69 67.431 -1.640 3.696 1.00 1.00 H new ATOM 0 HD2 PRO A 69 69.020 0.830 3.398 1.00 1.00 H new ATOM 0 HD3 PRO A 69 67.616 0.562 4.412 1.00 1.00 H new ATOM 1019 N TRP A 70 72.021 -1.064 5.810 1.00 1.00 N ATOM 1020 CA TRP A 70 73.382 -1.336 6.352 1.00 1.00 C ATOM 1021 C TRP A 70 73.380 -1.085 7.862 1.00 1.00 C ATOM 1022 O TRP A 70 73.680 -1.961 8.648 1.00 1.00 O ATOM 1023 CB TRP A 70 74.397 -0.407 5.676 1.00 1.00 C ATOM 1024 CG TRP A 70 75.658 -0.374 6.479 1.00 1.00 C ATOM 1025 CD1 TRP A 70 76.136 -1.401 7.217 1.00 1.00 C ATOM 1026 CD2 TRP A 70 76.608 0.721 6.636 1.00 1.00 C ATOM 1027 NE1 TRP A 70 77.317 -1.009 7.818 1.00 1.00 N ATOM 1028 CE2 TRP A 70 77.651 0.290 7.492 1.00 1.00 C ATOM 1029 CE3 TRP A 70 76.666 2.029 6.127 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 78.715 1.132 7.829 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 77.732 2.877 6.463 1.00 1.00 C ATOM 1032 CH2 TRP A 70 78.754 2.431 7.312 1.00 1.00 C ATOM 0 H TRP A 70 71.967 -0.313 5.122 1.00 1.00 H new ATOM 0 HA TRP A 70 73.657 -2.372 6.154 1.00 1.00 H new ATOM 0 HB2 TRP A 70 74.607 -0.755 4.665 1.00 1.00 H new ATOM 0 HB3 TRP A 70 73.983 0.598 5.588 1.00 1.00 H new ATOM 0 HD1 TRP A 70 75.671 -2.370 7.320 1.00 1.00 H new ATOM 0 HE1 TRP A 70 77.874 -1.607 8.428 1.00 1.00 H new ATOM 0 HE3 TRP A 70 75.884 2.384 5.472 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 79.500 0.782 8.483 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 77.765 3.880 6.065 1.00 1.00 H new ATOM 0 HH2 TRP A 70 79.571 3.090 7.567 1.00 1.00 H new ATOM 1043 N GLU A 71 73.043 0.106 8.270 1.00 1.00 N ATOM 1044 CA GLU A 71 73.021 0.418 9.726 1.00 1.00 C ATOM 1045 C GLU A 71 72.208 -0.650 10.463 1.00 1.00 C ATOM 1046 O GLU A 71 72.511 -1.012 11.583 1.00 1.00 O ATOM 1047 CB GLU A 71 72.376 1.791 9.938 1.00 1.00 C ATOM 1048 CG GLU A 71 73.390 2.888 9.610 1.00 1.00 C ATOM 1049 CD GLU A 71 72.744 4.260 9.813 1.00 1.00 C ATOM 1050 OE1 GLU A 71 72.378 4.560 10.938 1.00 1.00 O ATOM 1051 OE2 GLU A 71 72.625 4.986 8.840 1.00 1.00 O ATOM 0 H GLU A 71 72.781 0.878 7.657 1.00 1.00 H new ATOM 0 HA GLU A 71 74.039 0.429 10.115 1.00 1.00 H new ATOM 0 HB2 GLU A 71 71.496 1.893 9.303 1.00 1.00 H new ATOM 0 HB3 GLU A 71 72.038 1.890 10.969 1.00 1.00 H new ATOM 0 HG2 GLU A 71 74.267 2.790 10.249 1.00 1.00 H new ATOM 0 HG3 GLU A 71 73.733 2.785 8.580 1.00 1.00 H new ATOM 1058 N ALA A 72 71.174 -1.154 9.846 1.00 1.00 N ATOM 1059 CA ALA A 72 70.339 -2.193 10.513 1.00 1.00 C ATOM 1060 C ALA A 72 71.047 -3.550 10.455 1.00 1.00 C ATOM 1061 O ALA A 72 71.118 -4.265 11.435 1.00 1.00 O ATOM 1062 CB ALA A 72 68.989 -2.293 9.800 1.00 1.00 C ATOM 0 H ALA A 72 70.871 -0.891 8.908 1.00 1.00 H new ATOM 0 HA ALA A 72 70.185 -1.914 11.556 1.00 1.00 H new ATOM 0 HB1 ALA A 72 68.376 -3.052 10.286 1.00 1.00 H new ATOM 0 HB2 ALA A 72 68.480 -1.330 9.848 1.00 1.00 H new ATOM 0 HB3 ALA A 72 69.148 -2.568 8.757 1.00 1.00 H new ATOM 1068 N CYS A 73 71.565 -3.915 9.314 1.00 1.00 N ATOM 1069 CA CYS A 73 72.259 -5.229 9.195 1.00 1.00 C ATOM 1070 C CYS A 73 73.288 -5.371 10.319 1.00 1.00 C ATOM 1071 O CYS A 73 73.316 -6.360 11.024 1.00 1.00 O ATOM 1072 CB CYS A 73 72.965 -5.313 7.839 1.00 1.00 C ATOM 1073 SG CYS A 73 71.799 -5.906 6.588 1.00 1.00 S ATOM 0 H CYS A 73 71.538 -3.360 8.459 1.00 1.00 H new ATOM 0 HA CYS A 73 71.527 -6.033 9.273 1.00 1.00 H new ATOM 0 HB2 CYS A 73 73.351 -4.334 7.557 1.00 1.00 H new ATOM 0 HB3 CYS A 73 73.820 -5.986 7.903 1.00 1.00 H new ATOM 0 HG CYS A 73 72.397 -5.975 5.436 1.00 1.00 H new ATOM 1078 N ASN A 74 74.138 -4.395 10.488 1.00 1.00 N ATOM 1079 CA ASN A 74 75.170 -4.475 11.563 1.00 1.00 C ATOM 1080 C ASN A 74 76.200 -5.551 11.205 1.00 1.00 C ATOM 1081 O ASN A 74 77.322 -5.527 11.669 1.00 1.00 O ATOM 1082 CB ASN A 74 74.502 -4.825 12.898 1.00 1.00 C ATOM 1083 CG ASN A 74 75.377 -4.330 14.051 1.00 1.00 C ATOM 1084 OD1 ASN A 74 75.059 -3.347 14.692 1.00 1.00 O ATOM 1085 ND2 ASN A 74 76.474 -4.972 14.344 1.00 1.00 N ATOM 0 H ASN A 74 74.163 -3.543 9.927 1.00 1.00 H new ATOM 0 HA ASN A 74 75.670 -3.511 11.655 1.00 1.00 H new ATOM 0 HB2 ASN A 74 73.515 -4.367 12.954 1.00 1.00 H new ATOM 0 HB3 ASN A 74 74.358 -5.903 12.973 1.00 1.00 H new ATOM 0 HD21 ASN A 74 77.065 -4.649 15.111 1.00 1.00 H new ATOM 0 HD22 ASN A 74 76.741 -5.797 13.807 1.00 1.00 H new ATOM 1092 N HIS A 75 75.828 -6.492 10.380 1.00 1.00 N ATOM 1093 CA HIS A 75 76.788 -7.564 9.991 1.00 1.00 C ATOM 1094 C HIS A 75 77.897 -6.953 9.129 1.00 1.00 C ATOM 1095 O HIS A 75 78.707 -7.650 8.553 1.00 1.00 O ATOM 1096 CB HIS A 75 76.044 -8.646 9.194 1.00 1.00 C ATOM 1097 CG HIS A 75 76.706 -9.979 9.415 1.00 1.00 C ATOM 1098 ND1 HIS A 75 76.658 -10.634 10.636 1.00 1.00 N ATOM 1099 CD2 HIS A 75 77.434 -10.791 8.579 1.00 1.00 C ATOM 1100 CE1 HIS A 75 77.338 -11.787 10.505 1.00 1.00 C ATOM 1101 NE2 HIS A 75 77.830 -11.930 9.273 1.00 1.00 N ATOM 0 H HIS A 75 74.902 -6.565 9.959 1.00 1.00 H new ATOM 0 HA HIS A 75 77.227 -8.013 10.882 1.00 1.00 H new ATOM 0 HB2 HIS A 75 75.001 -8.690 9.507 1.00 1.00 H new ATOM 0 HB3 HIS A 75 76.048 -8.398 8.133 1.00 1.00 H new ATOM 0 HD2 HIS A 75 77.663 -10.578 7.545 1.00 1.00 H new ATOM 0 HE1 HIS A 75 77.469 -12.508 11.299 1.00 1.00 H new ATOM 0 HE2 HIS A 75 78.381 -12.710 8.915 1.00 1.00 H new ATOM 1110 N CYS A 76 77.935 -5.651 9.040 1.00 1.00 N ATOM 1111 CA CYS A 76 78.986 -4.987 8.218 1.00 1.00 C ATOM 1112 C CYS A 76 80.338 -5.102 8.926 1.00 1.00 C ATOM 1113 O CYS A 76 81.233 -5.784 8.467 1.00 1.00 O ATOM 1114 CB CYS A 76 78.627 -3.511 8.033 1.00 1.00 C ATOM 1115 SG CYS A 76 80.044 -2.624 7.339 1.00 1.00 S ATOM 0 H CYS A 76 77.282 -5.018 9.502 1.00 1.00 H new ATOM 0 HA CYS A 76 79.048 -5.471 7.243 1.00 1.00 H new ATOM 0 HB2 CYS A 76 77.766 -3.416 7.371 1.00 1.00 H new ATOM 0 HB3 CYS A 76 78.344 -3.072 8.990 1.00 1.00 H new ATOM 0 HG CYS A 76 80.347 -1.621 8.108 1.00 1.00 H new ATOM 1120 N GLU A 77 80.494 -4.441 10.042 1.00 1.00 N ATOM 1121 CA GLU A 77 81.790 -4.514 10.778 1.00 1.00 C ATOM 1122 C GLU A 77 82.036 -5.952 11.237 1.00 1.00 C ATOM 1123 O GLU A 77 81.700 -6.330 12.343 1.00 1.00 O ATOM 1124 CB GLU A 77 81.740 -3.585 11.994 1.00 1.00 C ATOM 1125 CG GLU A 77 81.946 -2.139 11.540 1.00 1.00 C ATOM 1126 CD GLU A 77 80.875 -1.768 10.513 1.00 1.00 C ATOM 1127 OE1 GLU A 77 79.741 -2.179 10.694 1.00 1.00 O ATOM 1128 OE2 GLU A 77 81.206 -1.079 9.562 1.00 1.00 O ATOM 0 H GLU A 77 79.781 -3.854 10.475 1.00 1.00 H new ATOM 0 HA GLU A 77 82.601 -4.202 10.120 1.00 1.00 H new ATOM 0 HB2 GLU A 77 80.781 -3.685 12.502 1.00 1.00 H new ATOM 0 HB3 GLU A 77 82.511 -3.866 12.711 1.00 1.00 H new ATOM 0 HG2 GLU A 77 81.892 -1.467 12.396 1.00 1.00 H new ATOM 0 HG3 GLU A 77 82.938 -2.021 11.105 1.00 1.00 H new ATOM 1135 N LEU A 78 82.622 -6.756 10.394 1.00 1.00 N ATOM 1136 CA LEU A 78 82.895 -8.172 10.770 1.00 1.00 C ATOM 1137 C LEU A 78 83.761 -8.820 9.688 1.00 1.00 C ATOM 1138 O LEU A 78 84.691 -9.548 9.972 1.00 1.00 O ATOM 1139 CB LEU A 78 81.570 -8.932 10.886 1.00 1.00 C ATOM 1140 CG LEU A 78 81.810 -10.287 11.555 1.00 1.00 C ATOM 1141 CD1 LEU A 78 81.801 -10.115 13.075 1.00 1.00 C ATOM 1142 CD2 LEU A 78 80.702 -11.259 11.146 1.00 1.00 C ATOM 0 H LEU A 78 82.925 -6.492 9.456 1.00 1.00 H new ATOM 0 HA LEU A 78 83.417 -8.205 11.726 1.00 1.00 H new ATOM 0 HB2 LEU A 78 80.855 -8.350 11.468 1.00 1.00 H new ATOM 0 HB3 LEU A 78 81.134 -9.076 9.897 1.00 1.00 H new ATOM 0 HG LEU A 78 82.776 -10.682 11.240 1.00 1.00 H new ATOM 0 HD11 LEU A 78 81.972 -11.080 13.551 1.00 1.00 H new ATOM 0 HD12 LEU A 78 82.589 -9.421 13.367 1.00 1.00 H new ATOM 0 HD13 LEU A 78 80.835 -9.721 13.391 1.00 1.00 H new ATOM 0 HD21 LEU A 78 80.871 -12.225 11.622 1.00 1.00 H new ATOM 0 HD22 LEU A 78 79.736 -10.864 11.461 1.00 1.00 H new ATOM 0 HD23 LEU A 78 80.707 -11.382 10.063 1.00 1.00 H new