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 -11:sc= -0.94! USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.0781 USER MOD Single : A 65 THR OG1 : rot -140:sc= 0 USER MOD Single : A 68 CYS SG : rot 33:sc= -0.936 USER MOD Single : A 73 CYS SG : rot -59:sc= 0.23 USER MOD Single : A 74 ASN :FLIP amide:sc= -2.11 F(o=-2.8!,f=-2.1) USER MOD Single : A 75 HIS : no HD1:sc= -1.71 K(o=-1.7,f=-2.7!) USER MOD Single : A 76 CYS SG : rot 180:sc= -1.75! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 76.140 15.407 1.190 1.00 1.00 N ATOM 878 CA GLY A 59 75.481 16.338 0.231 1.00 1.00 C ATOM 879 C GLY A 59 74.723 15.536 -0.829 1.00 1.00 C ATOM 880 O GLY A 59 75.150 15.426 -1.961 1.00 1.00 O ATOM 0 HA2 GLY A 59 74.794 16.997 0.763 1.00 1.00 H new ATOM 0 HA3 GLY A 59 76.228 16.973 -0.245 1.00 1.00 H new ATOM 884 N CYS A 60 73.599 14.977 -0.470 1.00 1.00 N ATOM 885 CA CYS A 60 72.808 14.183 -1.453 1.00 1.00 C ATOM 886 C CYS A 60 71.340 14.162 -1.025 1.00 1.00 C ATOM 887 O CYS A 60 70.446 14.358 -1.824 1.00 1.00 O ATOM 888 CB CYS A 60 73.343 12.751 -1.502 1.00 1.00 C ATOM 889 SG CYS A 60 75.090 12.775 -1.974 1.00 1.00 S ATOM 0 H CYS A 60 73.194 15.036 0.464 1.00 1.00 H new ATOM 0 HA CYS A 60 72.895 14.637 -2.440 1.00 1.00 H new ATOM 0 HB2 CYS A 60 73.225 12.274 -0.529 1.00 1.00 H new ATOM 0 HB3 CYS A 60 72.770 12.162 -2.218 1.00 1.00 H new ATOM 0 HG CYS A 60 75.414 13.967 -2.379 1.00 1.00 H new ATOM 894 N GLY A 61 71.091 13.925 0.231 1.00 1.00 N ATOM 895 CA GLY A 61 69.686 13.888 0.727 1.00 1.00 C ATOM 896 C GLY A 61 69.697 13.918 2.255 1.00 1.00 C ATOM 897 O GLY A 61 68.826 14.487 2.883 1.00 1.00 O ATOM 0 H GLY A 61 71.804 13.754 0.941 1.00 1.00 H new ATOM 0 HA2 GLY A 61 69.127 14.739 0.338 1.00 1.00 H new ATOM 0 HA3 GLY A 61 69.185 12.988 0.372 1.00 1.00 H new ATOM 901 N THR A 62 70.687 13.316 2.855 1.00 1.00 N ATOM 902 CA THR A 62 70.777 13.310 4.342 1.00 1.00 C ATOM 903 C THR A 62 69.618 12.510 4.936 1.00 1.00 C ATOM 904 O THR A 62 69.807 11.453 5.504 1.00 1.00 O ATOM 905 CB THR A 62 70.727 14.752 4.860 1.00 1.00 C ATOM 906 OG1 THR A 62 71.408 15.604 3.950 1.00 1.00 O ATOM 907 CG2 THR A 62 71.398 14.827 6.233 1.00 1.00 C ATOM 0 H THR A 62 71.442 12.825 2.376 1.00 1.00 H new ATOM 0 HA THR A 62 71.716 12.845 4.642 1.00 1.00 H new ATOM 0 HB THR A 62 69.688 15.071 4.949 1.00 1.00 H new ATOM 0 HG1 THR A 62 71.375 16.527 4.279 1.00 1.00 H new ATOM 0 HG21 THR A 62 71.362 15.853 6.600 1.00 1.00 H new ATOM 0 HG22 THR A 62 70.874 14.173 6.930 1.00 1.00 H new ATOM 0 HG23 THR A 62 72.437 14.509 6.148 1.00 1.00 H new ATOM 915 N ASP A 63 68.423 13.011 4.822 1.00 1.00 N ATOM 916 CA ASP A 63 67.255 12.287 5.392 1.00 1.00 C ATOM 917 C ASP A 63 67.278 10.822 4.948 1.00 1.00 C ATOM 918 O ASP A 63 66.858 10.493 3.858 1.00 1.00 O ATOM 919 CB ASP A 63 65.963 12.942 4.899 1.00 1.00 C ATOM 920 CG ASP A 63 65.878 14.372 5.436 1.00 1.00 C ATOM 921 OD1 ASP A 63 66.658 15.198 4.991 1.00 1.00 O ATOM 922 OD2 ASP A 63 65.034 14.617 6.282 1.00 1.00 O ATOM 0 H ASP A 63 68.203 13.892 4.358 1.00 1.00 H new ATOM 0 HA ASP A 63 67.303 12.333 6.480 1.00 1.00 H new ATOM 0 HB2 ASP A 63 65.940 12.950 3.809 1.00 1.00 H new ATOM 0 HB3 ASP A 63 65.100 12.365 5.232 1.00 1.00 H new ATOM 927 N ILE A 64 67.748 9.941 5.797 1.00 1.00 N ATOM 928 CA ILE A 64 67.779 8.490 5.447 1.00 1.00 C ATOM 929 C ILE A 64 68.746 8.235 4.286 1.00 1.00 C ATOM 930 O ILE A 64 69.425 7.228 4.240 1.00 1.00 O ATOM 931 CB ILE A 64 66.375 8.046 5.032 1.00 1.00 C ATOM 932 CG1 ILE A 64 65.362 8.520 6.077 1.00 1.00 C ATOM 933 CG2 ILE A 64 66.329 6.520 4.935 1.00 1.00 C ATOM 934 CD1 ILE A 64 63.943 8.294 5.552 1.00 1.00 C ATOM 0 H ILE A 64 68.113 10.168 6.722 1.00 1.00 H new ATOM 0 HA ILE A 64 68.116 7.926 6.317 1.00 1.00 H new ATOM 0 HB ILE A 64 66.129 8.479 4.062 1.00 1.00 H new ATOM 0 HG12 ILE A 64 65.506 7.977 7.011 1.00 1.00 H new ATOM 0 HG13 ILE A 64 65.516 9.577 6.295 1.00 1.00 H new ATOM 0 HG21 ILE A 64 65.329 6.204 4.639 1.00 1.00 H new ATOM 0 HG22 ILE A 64 67.051 6.181 4.192 1.00 1.00 H new ATOM 0 HG23 ILE A 64 66.575 6.086 5.904 1.00 1.00 H new ATOM 0 HD11 ILE A 64 63.222 8.632 6.296 1.00 1.00 H new ATOM 0 HD12 ILE A 64 63.803 8.857 4.629 1.00 1.00 H new ATOM 0 HD13 ILE A 64 63.792 7.232 5.356 1.00 1.00 H new ATOM 946 N THR A 65 68.797 9.128 3.342 1.00 1.00 N ATOM 947 CA THR A 65 69.696 8.938 2.169 1.00 1.00 C ATOM 948 C THR A 65 71.114 8.590 2.627 1.00 1.00 C ATOM 949 O THR A 65 71.576 7.480 2.451 1.00 1.00 O ATOM 950 CB THR A 65 69.730 10.226 1.344 1.00 1.00 C ATOM 951 OG1 THR A 65 68.408 10.572 0.955 1.00 1.00 O ATOM 952 CG2 THR A 65 70.592 10.014 0.098 1.00 1.00 C ATOM 0 H THR A 65 68.251 9.989 3.331 1.00 1.00 H new ATOM 0 HA THR A 65 69.313 8.117 1.563 1.00 1.00 H new ATOM 0 HB THR A 65 70.155 11.031 1.944 1.00 1.00 H new ATOM 0 HG1 THR A 65 68.415 10.905 0.033 1.00 1.00 H new ATOM 0 HG21 THR A 65 70.615 10.932 -0.489 1.00 1.00 H new ATOM 0 HG22 THR A 65 71.606 9.749 0.398 1.00 1.00 H new ATOM 0 HG23 THR A 65 70.170 9.209 -0.504 1.00 1.00 H new ATOM 960 N VAL A 66 71.819 9.531 3.192 1.00 1.00 N ATOM 961 CA VAL A 66 73.216 9.249 3.630 1.00 1.00 C ATOM 962 C VAL A 66 73.236 8.115 4.656 1.00 1.00 C ATOM 963 O VAL A 66 73.985 7.168 4.518 1.00 1.00 O ATOM 964 CB VAL A 66 73.839 10.509 4.241 1.00 1.00 C ATOM 965 CG1 VAL A 66 73.674 11.682 3.273 1.00 1.00 C ATOM 966 CG2 VAL A 66 73.136 10.835 5.560 1.00 1.00 C ATOM 0 H VAL A 66 71.490 10.480 3.369 1.00 1.00 H new ATOM 0 HA VAL A 66 73.797 8.946 2.759 1.00 1.00 H new ATOM 0 HB VAL A 66 74.899 10.337 4.425 1.00 1.00 H new ATOM 0 HG11 VAL A 66 74.117 12.578 3.708 1.00 1.00 H new ATOM 0 HG12 VAL A 66 74.173 11.450 2.332 1.00 1.00 H new ATOM 0 HG13 VAL A 66 72.614 11.855 3.088 1.00 1.00 H new ATOM 0 HG21 VAL A 66 73.578 11.731 5.996 1.00 1.00 H new ATOM 0 HG22 VAL A 66 72.076 11.007 5.374 1.00 1.00 H new ATOM 0 HG23 VAL A 66 73.253 10.000 6.251 1.00 1.00 H new ATOM 976 N ILE A 67 72.430 8.190 5.683 1.00 1.00 N ATOM 977 CA ILE A 67 72.433 7.096 6.699 1.00 1.00 C ATOM 978 C ILE A 67 71.005 6.736 7.081 1.00 1.00 C ATOM 979 O ILE A 67 70.322 7.487 7.749 1.00 1.00 O ATOM 980 CB ILE A 67 73.182 7.532 7.959 1.00 1.00 C ATOM 981 CG1 ILE A 67 74.667 7.706 7.633 1.00 1.00 C ATOM 982 CG2 ILE A 67 73.021 6.466 9.044 1.00 1.00 C ATOM 983 CD1 ILE A 67 75.364 8.423 8.792 1.00 1.00 C ATOM 0 H ILE A 67 71.777 8.953 5.861 1.00 1.00 H new ATOM 0 HA ILE A 67 72.932 6.231 6.262 1.00 1.00 H new ATOM 0 HB ILE A 67 72.773 8.477 8.316 1.00 1.00 H new ATOM 0 HG12 ILE A 67 75.129 6.734 7.462 1.00 1.00 H new ATOM 0 HG13 ILE A 67 74.784 8.280 6.714 1.00 1.00 H new ATOM 0 HG21 ILE A 67 73.555 6.777 9.942 1.00 1.00 H new ATOM 0 HG22 ILE A 67 71.963 6.340 9.276 1.00 1.00 H new ATOM 0 HG23 ILE A 67 73.430 5.520 8.688 1.00 1.00 H new ATOM 0 HD11 ILE A 67 76.422 8.547 8.560 1.00 1.00 H new ATOM 0 HD12 ILE A 67 74.908 9.402 8.941 1.00 1.00 H new ATOM 0 HD13 ILE A 67 75.259 7.832 9.702 1.00 1.00 H new ATOM 995 N CYS A 68 70.556 5.585 6.687 1.00 1.00 N ATOM 996 CA CYS A 68 69.177 5.167 7.055 1.00 1.00 C ATOM 997 C CYS A 68 69.235 4.345 8.348 1.00 1.00 C ATOM 998 O CYS A 68 70.131 3.548 8.541 1.00 1.00 O ATOM 999 CB CYS A 68 68.583 4.331 5.924 1.00 1.00 C ATOM 1000 SG CYS A 68 69.649 2.904 5.599 1.00 1.00 S ATOM 0 H CYS A 68 71.081 4.914 6.126 1.00 1.00 H new ATOM 0 HA CYS A 68 68.548 6.043 7.213 1.00 1.00 H new ATOM 0 HB2 CYS A 68 67.581 3.996 6.193 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.485 4.937 5.023 1.00 1.00 H new ATOM 0 HG CYS A 68 70.209 2.519 6.707 1.00 1.00 H new ATOM 1005 N PRO A 69 68.308 4.562 9.251 1.00 1.00 N ATOM 1006 CA PRO A 69 68.289 3.852 10.566 1.00 1.00 C ATOM 1007 C PRO A 69 68.072 2.338 10.448 1.00 1.00 C ATOM 1008 O PRO A 69 68.448 1.590 11.328 1.00 1.00 O ATOM 1009 CB PRO A 69 67.133 4.509 11.335 1.00 1.00 C ATOM 1010 CG PRO A 69 66.275 5.159 10.299 1.00 1.00 C ATOM 1011 CD PRO A 69 67.184 5.501 9.117 1.00 1.00 C ATOM 0 HA PRO A 69 69.254 3.944 11.065 1.00 1.00 H new ATOM 0 HB2 PRO A 69 66.569 3.768 11.902 1.00 1.00 H new ATOM 0 HB3 PRO A 69 67.506 5.242 12.051 1.00 1.00 H new ATOM 0 HG2 PRO A 69 65.473 4.490 9.988 1.00 1.00 H new ATOM 0 HG3 PRO A 69 65.804 6.058 10.697 1.00 1.00 H new ATOM 0 HD2 PRO A 69 66.668 5.373 8.166 1.00 1.00 H new ATOM 0 HD3 PRO A 69 67.521 6.537 9.159 1.00 1.00 H new ATOM 1019 N TRP A 70 67.471 1.867 9.388 1.00 1.00 N ATOM 1020 CA TRP A 70 67.255 0.393 9.280 1.00 1.00 C ATOM 1021 C TRP A 70 68.541 -0.293 8.804 1.00 1.00 C ATOM 1022 O TRP A 70 68.582 -1.498 8.657 1.00 1.00 O ATOM 1023 CB TRP A 70 66.102 0.075 8.309 1.00 1.00 C ATOM 1024 CG TRP A 70 65.933 1.201 7.340 1.00 1.00 C ATOM 1025 CD1 TRP A 70 65.503 2.443 7.659 1.00 1.00 C ATOM 1026 CD2 TRP A 70 66.183 1.210 5.904 1.00 1.00 C ATOM 1027 NE1 TRP A 70 65.472 3.215 6.513 1.00 1.00 N ATOM 1028 CE2 TRP A 70 65.882 2.501 5.404 1.00 1.00 C ATOM 1029 CE3 TRP A 70 66.635 0.237 4.996 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 66.026 2.813 4.050 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 66.781 0.547 3.635 1.00 1.00 C ATOM 1032 CH2 TRP A 70 66.477 1.830 3.162 1.00 1.00 C ATOM 0 H TRP A 70 67.126 2.425 8.607 1.00 1.00 H new ATOM 0 HA TRP A 70 66.988 0.015 10.267 1.00 1.00 H new ATOM 0 HB2 TRP A 70 66.311 -0.851 7.773 1.00 1.00 H new ATOM 0 HB3 TRP A 70 65.178 -0.080 8.865 1.00 1.00 H new ATOM 0 HD1 TRP A 70 65.228 2.777 8.649 1.00 1.00 H new ATOM 0 HE1 TRP A 70 65.182 4.193 6.489 1.00 1.00 H new ATOM 0 HE3 TRP A 70 66.872 -0.756 5.348 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 65.791 3.804 3.692 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 67.130 -0.209 2.947 1.00 1.00 H new ATOM 0 HH2 TRP A 70 66.591 2.060 2.113 1.00 1.00 H new ATOM 1043 N GLU A 71 69.597 0.450 8.570 1.00 1.00 N ATOM 1044 CA GLU A 71 70.868 -0.195 8.113 1.00 1.00 C ATOM 1045 C GLU A 71 72.063 0.511 8.752 1.00 1.00 C ATOM 1046 O GLU A 71 73.126 0.600 8.170 1.00 1.00 O ATOM 1047 CB GLU A 71 70.984 -0.101 6.590 1.00 1.00 C ATOM 1048 CG GLU A 71 69.669 -0.545 5.947 1.00 1.00 C ATOM 1049 CD GLU A 71 69.407 -2.015 6.282 1.00 1.00 C ATOM 1050 OE1 GLU A 71 70.365 -2.768 6.342 1.00 1.00 O ATOM 1051 OE2 GLU A 71 68.253 -2.362 6.473 1.00 1.00 O ATOM 0 H GLU A 71 69.634 1.464 8.674 1.00 1.00 H new ATOM 0 HA GLU A 71 70.858 -1.243 8.411 1.00 1.00 H new ATOM 0 HB2 GLU A 71 71.217 0.922 6.295 1.00 1.00 H new ATOM 0 HB3 GLU A 71 71.803 -0.729 6.238 1.00 1.00 H new ATOM 0 HG2 GLU A 71 68.848 0.073 6.309 1.00 1.00 H new ATOM 0 HG3 GLU A 71 69.717 -0.410 4.866 1.00 1.00 H new ATOM 1058 N ALA A 72 71.903 1.007 9.945 1.00 1.00 N ATOM 1059 CA ALA A 72 73.038 1.698 10.618 1.00 1.00 C ATOM 1060 C ALA A 72 74.229 0.742 10.698 1.00 1.00 C ATOM 1061 O ALA A 72 74.073 -0.436 10.951 1.00 1.00 O ATOM 1062 CB ALA A 72 72.620 2.111 12.030 1.00 1.00 C ATOM 0 H ALA A 72 71.038 0.965 10.483 1.00 1.00 H new ATOM 0 HA ALA A 72 73.316 2.586 10.050 1.00 1.00 H new ATOM 0 HB1 ALA A 72 73.451 2.617 12.522 1.00 1.00 H new ATOM 0 HB2 ALA A 72 71.766 2.786 11.974 1.00 1.00 H new ATOM 0 HB3 ALA A 72 72.345 1.225 12.602 1.00 1.00 H new ATOM 1068 N CYS A 73 75.419 1.233 10.483 1.00 1.00 N ATOM 1069 CA CYS A 73 76.611 0.340 10.547 1.00 1.00 C ATOM 1070 C CYS A 73 76.563 -0.472 11.844 1.00 1.00 C ATOM 1071 O CYS A 73 76.787 0.046 12.920 1.00 1.00 O ATOM 1072 CB CYS A 73 77.895 1.181 10.512 1.00 1.00 C ATOM 1073 SG CYS A 73 77.466 2.934 10.367 1.00 1.00 S ATOM 0 H CYS A 73 75.617 2.210 10.267 1.00 1.00 H new ATOM 0 HA CYS A 73 76.605 -0.335 9.691 1.00 1.00 H new ATOM 0 HB2 CYS A 73 78.478 1.012 11.418 1.00 1.00 H new ATOM 0 HB3 CYS A 73 78.518 0.878 9.671 1.00 1.00 H new ATOM 0 HG CYS A 73 76.776 3.124 9.281 1.00 1.00 H new ATOM 1078 N ASN A 74 76.267 -1.741 11.751 1.00 1.00 N ATOM 1079 CA ASN A 74 76.199 -2.587 12.978 1.00 1.00 C ATOM 1080 C ASN A 74 76.761 -3.979 12.679 1.00 1.00 C ATOM 1081 O ASN A 74 77.913 -4.264 12.943 1.00 1.00 O ATOM 1082 CB ASN A 74 74.741 -2.714 13.425 1.00 1.00 C ATOM 1083 CG ASN A 74 74.273 -1.387 14.025 1.00 1.00 C ATOM 1084 OD1 ASN A 74 73.511 -0.598 13.319 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 74.604 -1.065 15.149 1.00 1.00 N flip ATOM 0 H ASN A 74 76.069 -2.229 10.877 1.00 1.00 H new ATOM 0 HA ASN A 74 76.788 -2.123 13.769 1.00 1.00 H new ATOM 0 HB2 ASN A 74 74.112 -2.984 12.577 1.00 1.00 H new ATOM 0 HB3 ASN A 74 74.643 -3.512 14.161 1.00 1.00 H new ATOM 0 HD21 ASN A 74 75.200 -1.682 15.702 1.00 1.00 H new ATOM 0 HD22 ASN A 74 74.286 -0.178 15.540 1.00 1.00 H new ATOM 1092 N HIS A 75 75.956 -4.852 12.136 1.00 1.00 N ATOM 1093 CA HIS A 75 76.442 -6.229 11.827 1.00 1.00 C ATOM 1094 C HIS A 75 77.085 -6.252 10.439 1.00 1.00 C ATOM 1095 O HIS A 75 76.893 -7.175 9.672 1.00 1.00 O ATOM 1096 CB HIS A 75 75.262 -7.202 11.857 1.00 1.00 C ATOM 1097 CG HIS A 75 75.761 -8.603 11.632 1.00 1.00 C ATOM 1098 ND1 HIS A 75 75.614 -9.254 10.416 1.00 1.00 N ATOM 1099 CD2 HIS A 75 76.407 -9.491 12.458 1.00 1.00 C ATOM 1100 CE1 HIS A 75 76.159 -10.477 10.541 1.00 1.00 C ATOM 1101 NE2 HIS A 75 76.655 -10.671 11.764 1.00 1.00 N ATOM 0 H HIS A 75 74.982 -4.672 11.893 1.00 1.00 H new ATOM 0 HA HIS A 75 77.182 -6.526 12.571 1.00 1.00 H new ATOM 0 HB2 HIS A 75 74.748 -7.137 12.816 1.00 1.00 H new ATOM 0 HB3 HIS A 75 74.537 -6.935 11.088 1.00 1.00 H new ATOM 0 HD2 HIS A 75 76.680 -9.302 13.486 1.00 1.00 H new ATOM 0 HE1 HIS A 75 76.191 -11.211 9.749 1.00 1.00 H new ATOM 0 HE2 HIS A 75 77.119 -11.508 12.116 1.00 1.00 H new ATOM 1110 N CYS A 76 77.850 -5.247 10.109 1.00 1.00 N ATOM 1111 CA CYS A 76 78.506 -5.217 8.771 1.00 1.00 C ATOM 1112 C CYS A 76 79.852 -4.495 8.880 1.00 1.00 C ATOM 1113 O CYS A 76 80.433 -4.092 7.893 1.00 1.00 O ATOM 1114 CB CYS A 76 77.606 -4.477 7.777 1.00 1.00 C ATOM 1115 SG CYS A 76 75.871 -4.745 8.218 1.00 1.00 S ATOM 0 H CYS A 76 78.049 -4.446 10.708 1.00 1.00 H new ATOM 0 HA CYS A 76 78.668 -6.237 8.422 1.00 1.00 H new ATOM 0 HB2 CYS A 76 77.834 -3.411 7.787 1.00 1.00 H new ATOM 0 HB3 CYS A 76 77.794 -4.834 6.764 1.00 1.00 H new ATOM 0 HG CYS A 76 75.107 -4.115 7.376 1.00 1.00 H new ATOM 1120 N GLU A 77 80.349 -4.329 10.074 1.00 1.00 N ATOM 1121 CA GLU A 77 81.655 -3.633 10.249 1.00 1.00 C ATOM 1122 C GLU A 77 82.702 -4.278 9.336 1.00 1.00 C ATOM 1123 O GLU A 77 83.711 -3.682 9.014 1.00 1.00 O ATOM 1124 CB GLU A 77 82.098 -3.746 11.717 1.00 1.00 C ATOM 1125 CG GLU A 77 82.579 -2.381 12.214 1.00 1.00 C ATOM 1126 CD GLU A 77 83.811 -1.952 11.415 1.00 1.00 C ATOM 1127 OE1 GLU A 77 83.642 -1.539 10.280 1.00 1.00 O ATOM 1128 OE2 GLU A 77 84.902 -2.043 11.952 1.00 1.00 O ATOM 0 H GLU A 77 79.907 -4.645 10.937 1.00 1.00 H new ATOM 0 HA GLU A 77 81.551 -2.581 9.985 1.00 1.00 H new ATOM 0 HB2 GLU A 77 81.269 -4.097 12.332 1.00 1.00 H new ATOM 0 HB3 GLU A 77 82.898 -4.481 11.811 1.00 1.00 H new ATOM 0 HG2 GLU A 77 81.786 -1.642 12.104 1.00 1.00 H new ATOM 0 HG3 GLU A 77 82.821 -2.433 13.276 1.00 1.00 H new ATOM 1135 N LEU A 78 82.470 -5.493 8.915 1.00 1.00 N ATOM 1136 CA LEU A 78 83.451 -6.175 8.022 1.00 1.00 C ATOM 1137 C LEU A 78 83.165 -5.791 6.568 1.00 1.00 C ATOM 1138 O LEU A 78 82.057 -5.925 6.089 1.00 1.00 O ATOM 1139 CB LEU A 78 83.317 -7.693 8.185 1.00 1.00 C ATOM 1140 CG LEU A 78 84.037 -8.138 9.459 1.00 1.00 C ATOM 1141 CD1 LEU A 78 85.548 -7.992 9.270 1.00 1.00 C ATOM 1142 CD2 LEU A 78 83.585 -7.264 10.631 1.00 1.00 C ATOM 0 H LEU A 78 81.644 -6.042 9.151 1.00 1.00 H new ATOM 0 HA LEU A 78 84.463 -5.868 8.288 1.00 1.00 H new ATOM 0 HB2 LEU A 78 82.264 -7.972 8.234 1.00 1.00 H new ATOM 0 HB3 LEU A 78 83.742 -8.201 7.319 1.00 1.00 H new ATOM 0 HG LEU A 78 83.796 -9.180 9.667 1.00 1.00 H new ATOM 0 HD11 LEU A 78 86.061 -8.309 10.178 1.00 1.00 H new ATOM 0 HD12 LEU A 78 85.872 -8.613 8.435 1.00 1.00 H new ATOM 0 HD13 LEU A 78 85.790 -6.950 9.062 1.00 1.00 H new ATOM 0 HD21 LEU A 78 84.097 -7.580 11.540 1.00 1.00 H new ATOM 0 HD22 LEU A 78 83.827 -6.222 10.422 1.00 1.00 H new ATOM 0 HD23 LEU A 78 82.508 -7.367 10.767 1.00 1.00 H new