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 Single : A 60 CYS SG : rot 31:sc= 0.292 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.439 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 58:sc= -4.96! USER MOD Single : A 73 CYS SG : rot 180:sc= 0.313 USER MOD Single : A 74 ASN :FLIP amide:sc= -1.06 F(o=-5.4!,f=-1.1) USER MOD Single : A 75 HIS : no HD1:sc= -0.6 K(o=-0.6,f=-1.7) USER MOD Single : A 76 CYS SG : rot 54:sc= 0.256! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 69.522 8.194 -5.590 1.00 1.00 N ATOM 878 CA GLY A 59 70.317 6.979 -5.933 1.00 1.00 C ATOM 879 C GLY A 59 69.582 6.185 -7.013 1.00 1.00 C ATOM 880 O GLY A 59 69.968 6.176 -8.165 1.00 1.00 O ATOM 0 HA2 GLY A 59 71.307 7.266 -6.286 1.00 1.00 H new ATOM 0 HA3 GLY A 59 70.461 6.362 -5.046 1.00 1.00 H new ATOM 884 N CYS A 60 68.517 5.524 -6.650 1.00 1.00 N ATOM 885 CA CYS A 60 67.743 4.735 -7.649 1.00 1.00 C ATOM 886 C CYS A 60 66.267 4.721 -7.243 1.00 1.00 C ATOM 887 O CYS A 60 65.487 3.924 -7.725 1.00 1.00 O ATOM 888 CB CYS A 60 68.279 3.300 -7.696 1.00 1.00 C ATOM 889 SG CYS A 60 69.539 3.169 -8.988 1.00 1.00 S ATOM 0 H CYS A 60 68.148 5.497 -5.699 1.00 1.00 H new ATOM 0 HA CYS A 60 67.846 5.188 -8.635 1.00 1.00 H new ATOM 0 HB2 CYS A 60 68.704 3.027 -6.730 1.00 1.00 H new ATOM 0 HB3 CYS A 60 67.465 2.603 -7.895 1.00 1.00 H new ATOM 0 HG CYS A 60 70.148 4.310 -9.117 1.00 1.00 H new ATOM 894 N GLY A 61 65.883 5.600 -6.358 1.00 1.00 N ATOM 895 CA GLY A 61 64.463 5.647 -5.914 1.00 1.00 C ATOM 896 C GLY A 61 64.337 6.640 -4.760 1.00 1.00 C ATOM 897 O GLY A 61 63.255 7.060 -4.402 1.00 1.00 O ATOM 0 H GLY A 61 66.495 6.290 -5.922 1.00 1.00 H new ATOM 0 HA2 GLY A 61 63.819 5.947 -6.741 1.00 1.00 H new ATOM 0 HA3 GLY A 61 64.134 4.657 -5.597 1.00 1.00 H new ATOM 901 N THR A 62 65.444 7.020 -4.180 1.00 1.00 N ATOM 902 CA THR A 62 65.407 7.989 -3.050 1.00 1.00 C ATOM 903 C THR A 62 64.832 7.307 -1.808 1.00 1.00 C ATOM 904 O THR A 62 65.387 7.388 -0.730 1.00 1.00 O ATOM 905 CB THR A 62 64.536 9.191 -3.433 1.00 1.00 C ATOM 906 OG1 THR A 62 64.632 9.416 -4.832 1.00 1.00 O ATOM 907 CG2 THR A 62 65.016 10.433 -2.680 1.00 1.00 C ATOM 0 H THR A 62 66.376 6.699 -4.443 1.00 1.00 H new ATOM 0 HA THR A 62 66.418 8.333 -2.834 1.00 1.00 H new ATOM 0 HB THR A 62 63.499 8.987 -3.168 1.00 1.00 H new ATOM 0 HG1 THR A 62 64.074 10.183 -5.079 1.00 1.00 H new ATOM 0 HG21 THR A 62 64.396 11.287 -2.953 1.00 1.00 H new ATOM 0 HG22 THR A 62 64.941 10.259 -1.607 1.00 1.00 H new ATOM 0 HG23 THR A 62 66.054 10.639 -2.943 1.00 1.00 H new ATOM 915 N ASP A 63 63.727 6.630 -1.949 1.00 1.00 N ATOM 916 CA ASP A 63 63.123 5.941 -0.777 1.00 1.00 C ATOM 917 C ASP A 63 64.057 4.822 -0.317 1.00 1.00 C ATOM 918 O ASP A 63 63.980 3.706 -0.791 1.00 1.00 O ATOM 919 CB ASP A 63 61.773 5.345 -1.179 1.00 1.00 C ATOM 920 CG ASP A 63 60.819 6.470 -1.586 1.00 1.00 C ATOM 921 OD1 ASP A 63 61.227 7.618 -1.523 1.00 1.00 O ATOM 922 OD2 ASP A 63 59.696 6.163 -1.953 1.00 1.00 O ATOM 0 H ASP A 63 63.216 6.524 -2.826 1.00 1.00 H new ATOM 0 HA ASP A 63 62.977 6.654 0.035 1.00 1.00 H new ATOM 0 HB2 ASP A 63 61.903 4.647 -2.006 1.00 1.00 H new ATOM 0 HB3 ASP A 63 61.351 4.779 -0.348 1.00 1.00 H new ATOM 927 N ILE A 64 64.946 5.109 0.597 1.00 1.00 N ATOM 928 CA ILE A 64 65.883 4.054 1.075 1.00 1.00 C ATOM 929 C ILE A 64 66.647 3.500 -0.131 1.00 1.00 C ATOM 930 O ILE A 64 67.432 2.581 -0.021 1.00 1.00 O ATOM 931 CB ILE A 64 65.071 2.935 1.761 1.00 1.00 C ATOM 932 CG1 ILE A 64 65.009 3.202 3.267 1.00 1.00 C ATOM 933 CG2 ILE A 64 65.747 1.586 1.512 1.00 1.00 C ATOM 934 CD1 ILE A 64 64.286 4.526 3.521 1.00 1.00 C ATOM 0 H ILE A 64 65.063 6.025 1.031 1.00 1.00 H new ATOM 0 HA ILE A 64 66.593 4.464 1.793 1.00 1.00 H new ATOM 0 HB ILE A 64 64.061 2.916 1.351 1.00 1.00 H new ATOM 0 HG12 ILE A 64 64.487 2.388 3.770 1.00 1.00 H new ATOM 0 HG13 ILE A 64 66.016 3.240 3.682 1.00 1.00 H new ATOM 0 HG21 ILE A 64 65.173 0.796 1.997 1.00 1.00 H new ATOM 0 HG22 ILE A 64 65.794 1.395 0.440 1.00 1.00 H new ATOM 0 HG23 ILE A 64 66.757 1.604 1.922 1.00 1.00 H new ATOM 0 HD11 ILE A 64 64.242 4.716 4.593 1.00 1.00 H new ATOM 0 HD12 ILE A 64 64.827 5.336 3.031 1.00 1.00 H new ATOM 0 HD13 ILE A 64 63.274 4.471 3.120 1.00 1.00 H new ATOM 946 N THR A 65 66.416 4.051 -1.286 1.00 1.00 N ATOM 947 CA THR A 65 67.115 3.549 -2.498 1.00 1.00 C ATOM 948 C THR A 65 67.124 2.022 -2.468 1.00 1.00 C ATOM 949 O THR A 65 68.145 1.388 -2.637 1.00 1.00 O ATOM 950 CB THR A 65 68.552 4.081 -2.534 1.00 1.00 C ATOM 951 OG1 THR A 65 68.528 5.495 -2.663 1.00 1.00 O ATOM 952 CG2 THR A 65 69.295 3.471 -3.724 1.00 1.00 C ATOM 0 H THR A 65 65.774 4.827 -1.444 1.00 1.00 H new ATOM 0 HA THR A 65 66.594 3.896 -3.391 1.00 1.00 H new ATOM 0 HB THR A 65 69.064 3.808 -1.611 1.00 1.00 H new ATOM 0 HG1 THR A 65 69.446 5.837 -2.684 1.00 1.00 H new ATOM 0 HG21 THR A 65 70.317 3.850 -3.748 1.00 1.00 H new ATOM 0 HG22 THR A 65 69.313 2.386 -3.624 1.00 1.00 H new ATOM 0 HG23 THR A 65 68.785 3.742 -4.649 1.00 1.00 H new ATOM 960 N VAL A 66 65.980 1.435 -2.246 1.00 1.00 N ATOM 961 CA VAL A 66 65.884 -0.049 -2.193 1.00 1.00 C ATOM 962 C VAL A 66 66.557 -0.572 -0.922 1.00 1.00 C ATOM 963 O VAL A 66 65.913 -1.142 -0.064 1.00 1.00 O ATOM 964 CB VAL A 66 66.559 -0.667 -3.425 1.00 1.00 C ATOM 965 CG1 VAL A 66 66.034 -2.088 -3.637 1.00 1.00 C ATOM 966 CG2 VAL A 66 66.241 0.182 -4.658 1.00 1.00 C ATOM 0 H VAL A 66 65.099 1.927 -2.098 1.00 1.00 H new ATOM 0 HA VAL A 66 64.831 -0.331 -2.184 1.00 1.00 H new ATOM 0 HB VAL A 66 67.638 -0.698 -3.271 1.00 1.00 H new ATOM 0 HG11 VAL A 66 66.514 -2.526 -4.512 1.00 1.00 H new ATOM 0 HG12 VAL A 66 66.258 -2.694 -2.759 1.00 1.00 H new ATOM 0 HG13 VAL A 66 64.955 -2.058 -3.791 1.00 1.00 H new ATOM 0 HG21 VAL A 66 66.720 -0.255 -5.534 1.00 1.00 H new ATOM 0 HG22 VAL A 66 65.162 0.212 -4.811 1.00 1.00 H new ATOM 0 HG23 VAL A 66 66.614 1.195 -4.508 1.00 1.00 H new ATOM 976 N ILE A 67 67.847 -0.394 -0.794 1.00 1.00 N ATOM 977 CA ILE A 67 68.552 -0.897 0.425 1.00 1.00 C ATOM 978 C ILE A 67 69.538 0.152 0.953 1.00 1.00 C ATOM 979 O ILE A 67 70.639 0.282 0.455 1.00 1.00 O ATOM 980 CB ILE A 67 69.325 -2.175 0.079 1.00 1.00 C ATOM 981 CG1 ILE A 67 68.335 -3.291 -0.264 1.00 1.00 C ATOM 982 CG2 ILE A 67 70.174 -2.600 1.279 1.00 1.00 C ATOM 983 CD1 ILE A 67 67.857 -3.963 1.024 1.00 1.00 C ATOM 0 H ILE A 67 68.441 0.076 -1.477 1.00 1.00 H new ATOM 0 HA ILE A 67 67.807 -1.103 1.193 1.00 1.00 H new ATOM 0 HB ILE A 67 69.974 -1.986 -0.776 1.00 1.00 H new ATOM 0 HG12 ILE A 67 67.485 -2.882 -0.810 1.00 1.00 H new ATOM 0 HG13 ILE A 67 68.810 -4.025 -0.915 1.00 1.00 H new ATOM 0 HG21 ILE A 67 70.723 -3.509 1.033 1.00 1.00 H new ATOM 0 HG22 ILE A 67 70.878 -1.806 1.526 1.00 1.00 H new ATOM 0 HG23 ILE A 67 69.526 -2.789 2.135 1.00 1.00 H new ATOM 0 HD11 ILE A 67 67.152 -4.758 0.780 1.00 1.00 H new ATOM 0 HD12 ILE A 67 68.711 -4.386 1.553 1.00 1.00 H new ATOM 0 HD13 ILE A 67 67.366 -3.225 1.659 1.00 1.00 H new ATOM 995 N CYS A 68 69.169 0.871 1.981 1.00 1.00 N ATOM 996 CA CYS A 68 70.100 1.878 2.572 1.00 1.00 C ATOM 997 C CYS A 68 70.483 1.421 3.983 1.00 1.00 C ATOM 998 O CYS A 68 69.735 0.721 4.635 1.00 1.00 O ATOM 999 CB CYS A 68 69.409 3.245 2.652 1.00 1.00 C ATOM 1000 SG CYS A 68 69.312 3.976 0.999 1.00 1.00 S ATOM 0 H CYS A 68 68.260 0.804 2.438 1.00 1.00 H new ATOM 0 HA CYS A 68 70.990 1.966 1.948 1.00 1.00 H new ATOM 0 HB2 CYS A 68 68.409 3.134 3.070 1.00 1.00 H new ATOM 0 HB3 CYS A 68 69.963 3.905 3.320 1.00 1.00 H new ATOM 0 HG CYS A 68 68.665 3.173 0.207 1.00 1.00 H new ATOM 1005 N PRO A 69 71.640 1.804 4.463 1.00 1.00 N ATOM 1006 CA PRO A 69 72.106 1.410 5.822 1.00 1.00 C ATOM 1007 C PRO A 69 71.035 1.665 6.887 1.00 1.00 C ATOM 1008 O PRO A 69 71.171 1.267 8.026 1.00 1.00 O ATOM 1009 CB PRO A 69 73.352 2.282 6.072 1.00 1.00 C ATOM 1010 CG PRO A 69 73.416 3.258 4.940 1.00 1.00 C ATOM 1011 CD PRO A 69 72.623 2.653 3.781 1.00 1.00 C ATOM 0 HA PRO A 69 72.324 0.344 5.881 1.00 1.00 H new ATOM 0 HB2 PRO A 69 73.278 2.800 7.028 1.00 1.00 H new ATOM 0 HB3 PRO A 69 74.253 1.670 6.109 1.00 1.00 H new ATOM 0 HG2 PRO A 69 72.995 4.219 5.235 1.00 1.00 H new ATOM 0 HG3 PRO A 69 74.450 3.440 4.646 1.00 1.00 H new ATOM 0 HD2 PRO A 69 72.142 3.422 3.176 1.00 1.00 H new ATOM 0 HD3 PRO A 69 73.262 2.075 3.113 1.00 1.00 H new ATOM 1019 N TRP A 70 69.969 2.322 6.519 1.00 1.00 N ATOM 1020 CA TRP A 70 68.887 2.597 7.505 1.00 1.00 C ATOM 1021 C TRP A 70 68.031 1.340 7.670 1.00 1.00 C ATOM 1022 O TRP A 70 67.470 1.091 8.719 1.00 1.00 O ATOM 1023 CB TRP A 70 68.014 3.750 7.003 1.00 1.00 C ATOM 1024 CG TRP A 70 68.840 4.991 6.887 1.00 1.00 C ATOM 1025 CD1 TRP A 70 70.166 5.068 7.141 1.00 1.00 C ATOM 1026 CD2 TRP A 70 68.420 6.330 6.493 1.00 1.00 C ATOM 1027 NE1 TRP A 70 70.588 6.367 6.928 1.00 1.00 N ATOM 1028 CE2 TRP A 70 69.550 7.184 6.528 1.00 1.00 C ATOM 1029 CE3 TRP A 70 67.184 6.882 6.113 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 69.453 8.538 6.196 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 67.084 8.240 5.780 1.00 1.00 C ATOM 1032 CH2 TRP A 70 68.215 9.067 5.821 1.00 1.00 C ATOM 0 H TRP A 70 69.801 2.680 5.579 1.00 1.00 H new ATOM 0 HA TRP A 70 69.326 2.872 8.464 1.00 1.00 H new ATOM 0 HB2 TRP A 70 67.581 3.497 6.035 1.00 1.00 H new ATOM 0 HB3 TRP A 70 67.184 3.916 7.689 1.00 1.00 H new ATOM 0 HD1 TRP A 70 70.793 4.248 7.459 1.00 1.00 H new ATOM 0 HE1 TRP A 70 71.550 6.683 7.051 1.00 1.00 H new ATOM 0 HE3 TRP A 70 66.305 6.255 6.077 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 70.328 9.171 6.229 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 66.129 8.652 5.490 1.00 1.00 H new ATOM 0 HH2 TRP A 70 68.130 10.112 5.563 1.00 1.00 H new ATOM 1043 N GLU A 71 67.932 0.539 6.641 1.00 1.00 N ATOM 1044 CA GLU A 71 67.120 -0.708 6.737 1.00 1.00 C ATOM 1045 C GLU A 71 68.039 -1.875 7.097 1.00 1.00 C ATOM 1046 O GLU A 71 67.744 -2.665 7.972 1.00 1.00 O ATOM 1047 CB GLU A 71 66.449 -0.988 5.387 1.00 1.00 C ATOM 1048 CG GLU A 71 65.169 -0.158 5.269 1.00 1.00 C ATOM 1049 CD GLU A 71 64.032 -0.864 6.008 1.00 1.00 C ATOM 1050 OE1 GLU A 71 63.764 -2.011 5.687 1.00 1.00 O ATOM 1051 OE2 GLU A 71 63.448 -0.247 6.884 1.00 1.00 O ATOM 0 H GLU A 71 68.379 0.696 5.738 1.00 1.00 H new ATOM 0 HA GLU A 71 66.354 -0.589 7.504 1.00 1.00 H new ATOM 0 HB2 GLU A 71 67.130 -0.742 4.573 1.00 1.00 H new ATOM 0 HB3 GLU A 71 66.216 -2.049 5.298 1.00 1.00 H new ATOM 0 HG2 GLU A 71 65.328 0.836 5.688 1.00 1.00 H new ATOM 0 HG3 GLU A 71 64.906 -0.023 4.220 1.00 1.00 H new ATOM 1058 N ALA A 72 69.152 -1.987 6.427 1.00 1.00 N ATOM 1059 CA ALA A 72 70.092 -3.100 6.729 1.00 1.00 C ATOM 1060 C ALA A 72 70.864 -2.777 8.009 1.00 1.00 C ATOM 1061 O ALA A 72 70.380 -2.077 8.876 1.00 1.00 O ATOM 1062 CB ALA A 72 71.075 -3.269 5.567 1.00 1.00 C ATOM 0 H ALA A 72 69.451 -1.356 5.684 1.00 1.00 H new ATOM 0 HA ALA A 72 69.531 -4.025 6.865 1.00 1.00 H new ATOM 0 HB1 ALA A 72 71.764 -4.084 5.789 1.00 1.00 H new ATOM 0 HB2 ALA A 72 70.524 -3.497 4.655 1.00 1.00 H new ATOM 0 HB3 ALA A 72 71.638 -2.346 5.430 1.00 1.00 H new ATOM 1068 N CYS A 73 72.058 -3.283 8.135 1.00 1.00 N ATOM 1069 CA CYS A 73 72.860 -3.007 9.360 1.00 1.00 C ATOM 1070 C CYS A 73 73.516 -1.628 9.243 1.00 1.00 C ATOM 1071 O CYS A 73 74.513 -1.460 8.570 1.00 1.00 O ATOM 1072 CB CYS A 73 73.945 -4.081 9.517 1.00 1.00 C ATOM 1073 SG CYS A 73 74.078 -5.032 7.983 1.00 1.00 S ATOM 0 H CYS A 73 72.514 -3.877 7.442 1.00 1.00 H new ATOM 0 HA CYS A 73 72.206 -3.024 10.232 1.00 1.00 H new ATOM 0 HB2 CYS A 73 74.902 -3.615 9.753 1.00 1.00 H new ATOM 0 HB3 CYS A 73 73.699 -4.743 10.348 1.00 1.00 H new ATOM 0 HG CYS A 73 74.998 -5.941 8.114 1.00 1.00 H new ATOM 1078 N ASN A 74 72.971 -0.640 9.901 1.00 1.00 N ATOM 1079 CA ASN A 74 73.576 0.719 9.831 1.00 1.00 C ATOM 1080 C ASN A 74 75.077 0.609 10.104 1.00 1.00 C ATOM 1081 O ASN A 74 75.892 1.151 9.383 1.00 1.00 O ATOM 1082 CB ASN A 74 72.930 1.623 10.883 1.00 1.00 C ATOM 1083 CG ASN A 74 71.407 1.501 10.795 1.00 1.00 C ATOM 1084 OD1 ASN A 74 70.838 0.365 11.090 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 70.729 2.450 10.455 1.00 1.00 N flip ATOM 0 H ASN A 74 72.136 -0.716 10.482 1.00 1.00 H new ATOM 0 HA ASN A 74 73.410 1.146 8.842 1.00 1.00 H new ATOM 0 HB2 ASN A 74 73.271 1.341 11.879 1.00 1.00 H new ATOM 0 HB3 ASN A 74 73.232 2.658 10.724 1.00 1.00 H new ATOM 0 HD21 ASN A 74 71.174 3.338 10.224 1.00 1.00 H new ATOM 0 HD22 ASN A 74 69.715 2.359 10.400 1.00 1.00 H new ATOM 1092 N HIS A 75 75.448 -0.098 11.137 1.00 1.00 N ATOM 1093 CA HIS A 75 76.894 -0.256 11.453 1.00 1.00 C ATOM 1094 C HIS A 75 77.640 -0.666 10.180 1.00 1.00 C ATOM 1095 O HIS A 75 77.065 -1.235 9.273 1.00 1.00 O ATOM 1096 CB HIS A 75 77.061 -1.340 12.528 1.00 1.00 C ATOM 1097 CG HIS A 75 78.223 -0.991 13.417 1.00 1.00 C ATOM 1098 ND1 HIS A 75 78.157 0.030 14.353 1.00 1.00 N ATOM 1099 CD2 HIS A 75 79.487 -1.519 13.525 1.00 1.00 C ATOM 1100 CE1 HIS A 75 79.346 0.086 14.979 1.00 1.00 C ATOM 1101 NE2 HIS A 75 80.191 -0.835 14.511 1.00 1.00 N ATOM 0 H HIS A 75 74.810 -0.573 11.776 1.00 1.00 H new ATOM 0 HA HIS A 75 77.301 0.684 11.825 1.00 1.00 H new ATOM 0 HB2 HIS A 75 76.149 -1.424 13.120 1.00 1.00 H new ATOM 0 HB3 HIS A 75 77.227 -2.310 12.059 1.00 1.00 H new ATOM 0 HD2 HIS A 75 79.874 -2.338 12.936 1.00 1.00 H new ATOM 0 HE1 HIS A 75 79.587 0.789 15.763 1.00 1.00 H new ATOM 0 HE2 HIS A 75 81.151 -1.002 14.813 1.00 1.00 H new ATOM 1110 N CYS A 76 78.910 -0.382 10.098 1.00 1.00 N ATOM 1111 CA CYS A 76 79.672 -0.761 8.875 1.00 1.00 C ATOM 1112 C CYS A 76 81.172 -0.737 9.173 1.00 1.00 C ATOM 1113 O CYS A 76 81.915 0.037 8.602 1.00 1.00 O ATOM 1114 CB CYS A 76 79.360 0.232 7.753 1.00 1.00 C ATOM 1115 SG CYS A 76 79.951 1.878 8.221 1.00 1.00 S ATOM 0 H CYS A 76 79.451 0.093 10.820 1.00 1.00 H new ATOM 0 HA CYS A 76 79.382 -1.765 8.566 1.00 1.00 H new ATOM 0 HB2 CYS A 76 79.838 -0.088 6.827 1.00 1.00 H new ATOM 0 HB3 CYS A 76 78.287 0.259 7.565 1.00 1.00 H new ATOM 0 HG CYS A 76 81.206 1.810 8.553 1.00 1.00 H new ATOM 1120 N GLU A 77 81.629 -1.584 10.056 1.00 1.00 N ATOM 1121 CA GLU A 77 83.084 -1.609 10.372 1.00 1.00 C ATOM 1122 C GLU A 77 83.847 -2.110 9.144 1.00 1.00 C ATOM 1123 O GLU A 77 83.479 -3.093 8.532 1.00 1.00 O ATOM 1124 CB GLU A 77 83.338 -2.548 11.557 1.00 1.00 C ATOM 1125 CG GLU A 77 83.077 -1.801 12.867 1.00 1.00 C ATOM 1126 CD GLU A 77 83.329 -2.739 14.049 1.00 1.00 C ATOM 1127 OE1 GLU A 77 84.160 -3.622 13.913 1.00 1.00 O ATOM 1128 OE2 GLU A 77 82.686 -2.558 15.070 1.00 1.00 O ATOM 0 H GLU A 77 81.059 -2.257 10.570 1.00 1.00 H new ATOM 0 HA GLU A 77 83.423 -0.607 10.635 1.00 1.00 H new ATOM 0 HB2 GLU A 77 82.689 -3.421 11.488 1.00 1.00 H new ATOM 0 HB3 GLU A 77 84.365 -2.912 11.532 1.00 1.00 H new ATOM 0 HG2 GLU A 77 83.727 -0.929 12.936 1.00 1.00 H new ATOM 0 HG3 GLU A 77 82.050 -1.436 12.891 1.00 1.00 H new ATOM 1135 N LEU A 78 84.898 -1.436 8.768 1.00 1.00 N ATOM 1136 CA LEU A 78 85.671 -1.870 7.569 1.00 1.00 C ATOM 1137 C LEU A 78 86.456 -3.147 7.893 1.00 1.00 C ATOM 1138 O LEU A 78 87.611 -3.278 7.545 1.00 1.00 O ATOM 1139 CB LEU A 78 86.639 -0.747 7.159 1.00 1.00 C ATOM 1140 CG LEU A 78 86.735 -0.679 5.634 1.00 1.00 C ATOM 1141 CD1 LEU A 78 87.199 -2.031 5.090 1.00 1.00 C ATOM 1142 CD2 LEU A 78 85.360 -0.342 5.052 1.00 1.00 C ATOM 0 H LEU A 78 85.255 -0.604 9.238 1.00 1.00 H new ATOM 0 HA LEU A 78 84.987 -2.077 6.746 1.00 1.00 H new ATOM 0 HB2 LEU A 78 86.292 0.208 7.554 1.00 1.00 H new ATOM 0 HB3 LEU A 78 87.625 -0.929 7.587 1.00 1.00 H new ATOM 0 HG LEU A 78 87.451 0.092 5.350 1.00 1.00 H new ATOM 0 HD11 LEU A 78 87.267 -1.982 4.003 1.00 1.00 H new ATOM 0 HD12 LEU A 78 88.178 -2.274 5.504 1.00 1.00 H new ATOM 0 HD13 LEU A 78 86.483 -2.803 5.374 1.00 1.00 H new ATOM 0 HD21 LEU A 78 85.427 -0.293 3.965 1.00 1.00 H new ATOM 0 HD22 LEU A 78 84.645 -1.114 5.337 1.00 1.00 H new ATOM 0 HD23 LEU A 78 85.027 0.621 5.439 1.00 1.00 H new