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 180:sc= -0.926! USER MOD Single : A 62 THR OG1 : rot -175:sc= -2.99! USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 135:sc= -5.68! USER MOD Single : A 73 CYS SG : rot 180:sc= -0.0565 USER MOD Single : A 74 ASN :FLIP amide:sc= -4.55! C(o=-5.7!,f=-4.5!) USER MOD Single : A 75 HIS : no HD1:sc= -5.66! C(o=-5.7!,f=-7.2!) USER MOD Single : A 76 CYS SG : rot -35:sc= -0.741! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 68.114 8.696 -0.588 1.00 1.00 N ATOM 878 CA GLY A 59 67.499 9.547 -1.648 1.00 1.00 C ATOM 879 C GLY A 59 68.607 10.294 -2.392 1.00 1.00 C ATOM 880 O GLY A 59 68.530 11.488 -2.609 1.00 1.00 O ATOM 0 HA2 GLY A 59 66.929 8.930 -2.343 1.00 1.00 H new ATOM 0 HA3 GLY A 59 66.800 10.256 -1.204 1.00 1.00 H new ATOM 884 N CYS A 60 69.640 9.598 -2.776 1.00 1.00 N ATOM 885 CA CYS A 60 70.765 10.256 -3.498 1.00 1.00 C ATOM 886 C CYS A 60 70.328 10.601 -4.924 1.00 1.00 C ATOM 887 O CYS A 60 69.631 11.570 -5.151 1.00 1.00 O ATOM 888 CB CYS A 60 71.960 9.302 -3.540 1.00 1.00 C ATOM 889 SG CYS A 60 73.254 9.997 -4.598 1.00 1.00 S ATOM 0 H CYS A 60 69.754 8.596 -2.620 1.00 1.00 H new ATOM 0 HA CYS A 60 71.048 11.173 -2.980 1.00 1.00 H new ATOM 0 HB2 CYS A 60 72.346 9.142 -2.533 1.00 1.00 H new ATOM 0 HB3 CYS A 60 71.649 8.329 -3.920 1.00 1.00 H new ATOM 0 HG CYS A 60 74.270 9.186 -4.631 1.00 1.00 H new ATOM 894 N GLY A 61 70.734 9.817 -5.888 1.00 1.00 N ATOM 895 CA GLY A 61 70.345 10.098 -7.304 1.00 1.00 C ATOM 896 C GLY A 61 69.668 8.865 -7.902 1.00 1.00 C ATOM 897 O GLY A 61 68.462 8.815 -8.044 1.00 1.00 O ATOM 0 H GLY A 61 71.319 8.992 -5.757 1.00 1.00 H new ATOM 0 HA2 GLY A 61 69.669 10.952 -7.344 1.00 1.00 H new ATOM 0 HA3 GLY A 61 71.226 10.361 -7.889 1.00 1.00 H new ATOM 901 N THR A 62 70.433 7.869 -8.255 1.00 1.00 N ATOM 902 CA THR A 62 69.833 6.638 -8.846 1.00 1.00 C ATOM 903 C THR A 62 70.663 5.420 -8.438 1.00 1.00 C ATOM 904 O THR A 62 70.245 4.291 -8.602 1.00 1.00 O ATOM 905 CB THR A 62 69.817 6.760 -10.371 1.00 1.00 C ATOM 906 OG1 THR A 62 69.182 5.618 -10.929 1.00 1.00 O ATOM 907 CG2 THR A 62 71.252 6.855 -10.893 1.00 1.00 C ATOM 0 H THR A 62 71.448 7.854 -8.160 1.00 1.00 H new ATOM 0 HA THR A 62 68.813 6.519 -8.482 1.00 1.00 H new ATOM 0 HB THR A 62 69.269 7.657 -10.658 1.00 1.00 H new ATOM 0 HG1 THR A 62 69.240 5.656 -11.907 1.00 1.00 H new ATOM 0 HG21 THR A 62 71.239 6.942 -11.979 1.00 1.00 H new ATOM 0 HG22 THR A 62 71.738 7.732 -10.465 1.00 1.00 H new ATOM 0 HG23 THR A 62 71.803 5.959 -10.607 1.00 1.00 H new ATOM 915 N ASP A 63 71.834 5.637 -7.904 1.00 1.00 N ATOM 916 CA ASP A 63 72.684 4.488 -7.481 1.00 1.00 C ATOM 917 C ASP A 63 72.051 3.821 -6.259 1.00 1.00 C ATOM 918 O ASP A 63 72.650 3.732 -5.206 1.00 1.00 O ATOM 919 CB ASP A 63 74.083 4.994 -7.123 1.00 1.00 C ATOM 920 CG ASP A 63 75.040 3.807 -7.001 1.00 1.00 C ATOM 921 OD1 ASP A 63 74.606 2.767 -6.532 1.00 1.00 O ATOM 922 OD2 ASP A 63 76.190 3.957 -7.379 1.00 1.00 O ATOM 0 H ASP A 63 72.239 6.559 -7.742 1.00 1.00 H new ATOM 0 HA ASP A 63 72.760 3.766 -8.294 1.00 1.00 H new ATOM 0 HB2 ASP A 63 74.438 5.684 -7.888 1.00 1.00 H new ATOM 0 HB3 ASP A 63 74.052 5.547 -6.184 1.00 1.00 H new ATOM 927 N ILE A 64 70.839 3.355 -6.394 1.00 1.00 N ATOM 928 CA ILE A 64 70.149 2.693 -5.251 1.00 1.00 C ATOM 929 C ILE A 64 69.084 1.747 -5.807 1.00 1.00 C ATOM 930 O ILE A 64 68.671 0.807 -5.157 1.00 1.00 O ATOM 931 CB ILE A 64 69.484 3.753 -4.360 1.00 1.00 C ATOM 932 CG1 ILE A 64 70.560 4.658 -3.757 1.00 1.00 C ATOM 933 CG2 ILE A 64 68.711 3.063 -3.235 1.00 1.00 C ATOM 934 CD1 ILE A 64 69.931 5.566 -2.699 1.00 1.00 C ATOM 0 H ILE A 64 70.293 3.405 -7.254 1.00 1.00 H new ATOM 0 HA ILE A 64 70.871 2.135 -4.655 1.00 1.00 H new ATOM 0 HB ILE A 64 68.797 4.351 -4.958 1.00 1.00 H new ATOM 0 HG12 ILE A 64 71.349 4.054 -3.310 1.00 1.00 H new ATOM 0 HG13 ILE A 64 71.024 5.260 -4.539 1.00 1.00 H new ATOM 0 HG21 ILE A 64 68.239 3.815 -2.603 1.00 1.00 H new ATOM 0 HG22 ILE A 64 67.945 2.417 -3.663 1.00 1.00 H new ATOM 0 HG23 ILE A 64 69.397 2.464 -2.636 1.00 1.00 H new ATOM 0 HD11 ILE A 64 70.698 6.210 -2.270 1.00 1.00 H new ATOM 0 HD12 ILE A 64 69.157 6.180 -3.160 1.00 1.00 H new ATOM 0 HD13 ILE A 64 69.488 4.955 -1.912 1.00 1.00 H new ATOM 946 N THR A 65 68.645 1.986 -7.014 1.00 1.00 N ATOM 947 CA THR A 65 67.613 1.103 -7.631 1.00 1.00 C ATOM 948 C THR A 65 68.011 0.804 -9.077 1.00 1.00 C ATOM 949 O THR A 65 67.945 -0.322 -9.529 1.00 1.00 O ATOM 950 CB THR A 65 66.256 1.808 -7.609 1.00 1.00 C ATOM 951 OG1 THR A 65 65.865 2.036 -6.263 1.00 1.00 O ATOM 952 CG2 THR A 65 65.212 0.933 -8.305 1.00 1.00 C ATOM 0 H THR A 65 68.958 2.759 -7.602 1.00 1.00 H new ATOM 0 HA THR A 65 67.543 0.172 -7.069 1.00 1.00 H new ATOM 0 HB THR A 65 66.333 2.761 -8.132 1.00 1.00 H new ATOM 0 HG1 THR A 65 64.996 2.489 -6.247 1.00 1.00 H new ATOM 0 HG21 THR A 65 64.246 1.437 -8.288 1.00 1.00 H new ATOM 0 HG22 THR A 65 65.513 0.759 -9.338 1.00 1.00 H new ATOM 0 HG23 THR A 65 65.132 -0.022 -7.785 1.00 1.00 H new ATOM 960 N VAL A 66 68.430 1.803 -9.804 1.00 1.00 N ATOM 961 CA VAL A 66 68.835 1.575 -11.219 1.00 1.00 C ATOM 962 C VAL A 66 70.252 0.999 -11.257 1.00 1.00 C ATOM 963 O VAL A 66 70.529 0.061 -11.978 1.00 1.00 O ATOM 964 CB VAL A 66 68.808 2.902 -11.982 1.00 1.00 C ATOM 965 CG1 VAL A 66 68.843 2.627 -13.487 1.00 1.00 C ATOM 966 CG2 VAL A 66 67.527 3.663 -11.633 1.00 1.00 C ATOM 0 H VAL A 66 68.509 2.767 -9.479 1.00 1.00 H new ATOM 0 HA VAL A 66 68.142 0.874 -11.684 1.00 1.00 H new ATOM 0 HB VAL A 66 69.675 3.500 -11.702 1.00 1.00 H new ATOM 0 HG11 VAL A 66 68.824 3.572 -14.030 1.00 1.00 H new ATOM 0 HG12 VAL A 66 69.754 2.084 -13.736 1.00 1.00 H new ATOM 0 HG13 VAL A 66 67.976 2.029 -13.768 1.00 1.00 H new ATOM 0 HG21 VAL A 66 67.506 4.608 -12.175 1.00 1.00 H new ATOM 0 HG22 VAL A 66 66.660 3.064 -11.913 1.00 1.00 H new ATOM 0 HG23 VAL A 66 67.501 3.859 -10.561 1.00 1.00 H new ATOM 976 N ILE A 67 71.154 1.557 -10.489 1.00 1.00 N ATOM 977 CA ILE A 67 72.558 1.045 -10.484 1.00 1.00 C ATOM 978 C ILE A 67 72.990 0.712 -9.053 1.00 1.00 C ATOM 979 O ILE A 67 73.508 1.548 -8.340 1.00 1.00 O ATOM 980 CB ILE A 67 73.493 2.111 -11.055 1.00 1.00 C ATOM 981 CG1 ILE A 67 72.902 2.663 -12.354 1.00 1.00 C ATOM 982 CG2 ILE A 67 74.861 1.490 -11.342 1.00 1.00 C ATOM 983 CD1 ILE A 67 73.852 3.707 -12.944 1.00 1.00 C ATOM 0 H ILE A 67 70.979 2.345 -9.865 1.00 1.00 H new ATOM 0 HA ILE A 67 72.608 0.144 -11.095 1.00 1.00 H new ATOM 0 HB ILE A 67 73.606 2.920 -10.333 1.00 1.00 H new ATOM 0 HG12 ILE A 67 72.746 1.854 -13.067 1.00 1.00 H new ATOM 0 HG13 ILE A 67 71.927 3.111 -12.161 1.00 1.00 H new ATOM 0 HG21 ILE A 67 75.528 2.250 -11.749 1.00 1.00 H new ATOM 0 HG22 ILE A 67 75.283 1.095 -10.418 1.00 1.00 H new ATOM 0 HG23 ILE A 67 74.749 0.681 -12.064 1.00 1.00 H new ATOM 0 HD11 ILE A 67 73.431 4.100 -13.869 1.00 1.00 H new ATOM 0 HD12 ILE A 67 73.986 4.521 -12.232 1.00 1.00 H new ATOM 0 HD13 ILE A 67 74.817 3.245 -13.152 1.00 1.00 H new ATOM 995 N CYS A 68 72.791 -0.510 -8.638 1.00 1.00 N ATOM 996 CA CYS A 68 73.198 -0.924 -7.264 1.00 1.00 C ATOM 997 C CYS A 68 74.365 -1.912 -7.368 1.00 1.00 C ATOM 998 O CYS A 68 74.580 -2.518 -8.399 1.00 1.00 O ATOM 999 CB CYS A 68 72.008 -1.592 -6.567 1.00 1.00 C ATOM 1000 SG CYS A 68 71.066 -0.344 -5.655 1.00 1.00 S ATOM 0 H CYS A 68 72.360 -1.246 -9.197 1.00 1.00 H new ATOM 0 HA CYS A 68 73.510 -0.054 -6.686 1.00 1.00 H new ATOM 0 HB2 CYS A 68 71.369 -2.080 -7.303 1.00 1.00 H new ATOM 0 HB3 CYS A 68 72.360 -2.367 -5.886 1.00 1.00 H new ATOM 0 HG CYS A 68 69.795 -0.518 -5.868 1.00 1.00 H new ATOM 1005 N PRO A 69 75.124 -2.067 -6.315 1.00 1.00 N ATOM 1006 CA PRO A 69 76.295 -2.981 -6.285 1.00 1.00 C ATOM 1007 C PRO A 69 76.130 -4.212 -7.187 1.00 1.00 C ATOM 1008 O PRO A 69 77.085 -4.695 -7.762 1.00 1.00 O ATOM 1009 CB PRO A 69 76.364 -3.379 -4.815 1.00 1.00 C ATOM 1010 CG PRO A 69 75.883 -2.173 -4.072 1.00 1.00 C ATOM 1011 CD PRO A 69 74.953 -1.396 -5.016 1.00 1.00 C ATOM 0 HA PRO A 69 77.199 -2.505 -6.664 1.00 1.00 H new ATOM 0 HB2 PRO A 69 75.737 -4.247 -4.610 1.00 1.00 H new ATOM 0 HB3 PRO A 69 77.380 -3.644 -4.524 1.00 1.00 H new ATOM 0 HG2 PRO A 69 75.353 -2.466 -3.166 1.00 1.00 H new ATOM 0 HG3 PRO A 69 76.723 -1.551 -3.763 1.00 1.00 H new ATOM 0 HD2 PRO A 69 73.917 -1.437 -4.679 1.00 1.00 H new ATOM 0 HD3 PRO A 69 75.229 -0.343 -5.071 1.00 1.00 H new ATOM 1019 N TRP A 70 74.937 -4.727 -7.321 1.00 1.00 N ATOM 1020 CA TRP A 70 74.749 -5.923 -8.194 1.00 1.00 C ATOM 1021 C TRP A 70 74.667 -5.485 -9.657 1.00 1.00 C ATOM 1022 O TRP A 70 74.073 -6.151 -10.481 1.00 1.00 O ATOM 1023 CB TRP A 70 73.473 -6.677 -7.802 1.00 1.00 C ATOM 1024 CG TRP A 70 72.360 -5.703 -7.584 1.00 1.00 C ATOM 1025 CD1 TRP A 70 71.768 -4.971 -8.555 1.00 1.00 C ATOM 1026 CD2 TRP A 70 71.695 -5.344 -6.337 1.00 1.00 C ATOM 1027 NE1 TRP A 70 70.783 -4.184 -7.986 1.00 1.00 N ATOM 1028 CE2 TRP A 70 70.699 -4.378 -6.621 1.00 1.00 C ATOM 1029 CE3 TRP A 70 71.858 -5.756 -5.004 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 69.893 -3.841 -5.614 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 71.050 -5.220 -3.990 1.00 1.00 C ATOM 1032 CH2 TRP A 70 70.070 -4.265 -4.293 1.00 1.00 C ATOM 0 H TRP A 70 74.092 -4.376 -6.869 1.00 1.00 H new ATOM 0 HA TRP A 70 75.601 -6.591 -8.064 1.00 1.00 H new ATOM 0 HB2 TRP A 70 73.202 -7.385 -8.585 1.00 1.00 H new ATOM 0 HB3 TRP A 70 73.645 -7.256 -6.895 1.00 1.00 H new ATOM 0 HD1 TRP A 70 72.023 -4.997 -9.604 1.00 1.00 H new ATOM 0 HE1 TRP A 70 70.191 -3.539 -8.510 1.00 1.00 H new ATOM 0 HE3 TRP A 70 72.611 -6.491 -4.758 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 69.140 -3.105 -5.854 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 71.184 -5.546 -2.969 1.00 1.00 H new ATOM 0 HH2 TRP A 70 69.452 -3.857 -3.507 1.00 1.00 H new ATOM 1043 N GLU A 71 75.267 -4.372 -9.986 1.00 1.00 N ATOM 1044 CA GLU A 71 75.234 -3.886 -11.398 1.00 1.00 C ATOM 1045 C GLU A 71 76.571 -3.218 -11.734 1.00 1.00 C ATOM 1046 O GLU A 71 77.339 -3.711 -12.536 1.00 1.00 O ATOM 1047 CB GLU A 71 74.099 -2.862 -11.563 1.00 1.00 C ATOM 1048 CG GLU A 71 72.787 -3.588 -11.869 1.00 1.00 C ATOM 1049 CD GLU A 71 72.388 -3.330 -13.323 1.00 1.00 C ATOM 1050 OE1 GLU A 71 73.223 -3.525 -14.190 1.00 1.00 O ATOM 1051 OE2 GLU A 71 71.252 -2.941 -13.545 1.00 1.00 O ATOM 0 H GLU A 71 75.780 -3.776 -9.336 1.00 1.00 H new ATOM 0 HA GLU A 71 75.064 -4.728 -12.069 1.00 1.00 H new ATOM 0 HB2 GLU A 71 73.995 -2.271 -10.653 1.00 1.00 H new ATOM 0 HB3 GLU A 71 74.338 -2.167 -12.369 1.00 1.00 H new ATOM 0 HG2 GLU A 71 72.903 -4.658 -11.697 1.00 1.00 H new ATOM 0 HG3 GLU A 71 72.002 -3.240 -11.198 1.00 1.00 H new ATOM 1058 N ALA A 72 76.848 -2.093 -11.132 1.00 1.00 N ATOM 1059 CA ALA A 72 78.128 -1.383 -11.420 1.00 1.00 C ATOM 1060 C ALA A 72 79.290 -2.063 -10.688 1.00 1.00 C ATOM 1061 O ALA A 72 80.269 -2.454 -11.293 1.00 1.00 O ATOM 1062 CB ALA A 72 78.017 0.070 -10.955 1.00 1.00 C ATOM 0 H ALA A 72 76.242 -1.634 -10.452 1.00 1.00 H new ATOM 0 HA ALA A 72 78.318 -1.416 -12.493 1.00 1.00 H new ATOM 0 HB1 ALA A 72 78.951 0.591 -11.164 1.00 1.00 H new ATOM 0 HB2 ALA A 72 77.201 0.561 -11.486 1.00 1.00 H new ATOM 0 HB3 ALA A 72 77.820 0.095 -9.883 1.00 1.00 H new ATOM 1068 N CYS A 73 79.200 -2.198 -9.392 1.00 1.00 N ATOM 1069 CA CYS A 73 80.312 -2.839 -8.634 1.00 1.00 C ATOM 1070 C CYS A 73 80.368 -4.334 -8.962 1.00 1.00 C ATOM 1071 O CYS A 73 80.868 -5.129 -8.190 1.00 1.00 O ATOM 1072 CB CYS A 73 80.085 -2.650 -7.132 1.00 1.00 C ATOM 1073 SG CYS A 73 81.663 -2.805 -6.259 1.00 1.00 S ATOM 0 H CYS A 73 78.407 -1.893 -8.827 1.00 1.00 H new ATOM 0 HA CYS A 73 81.256 -2.374 -8.919 1.00 1.00 H new ATOM 0 HB2 CYS A 73 79.646 -1.671 -6.940 1.00 1.00 H new ATOM 0 HB3 CYS A 73 79.379 -3.394 -6.764 1.00 1.00 H new ATOM 0 HG CYS A 73 81.471 -2.643 -4.984 1.00 1.00 H new ATOM 1078 N ASN A 74 79.864 -4.721 -10.105 1.00 1.00 N ATOM 1079 CA ASN A 74 79.889 -6.162 -10.500 1.00 1.00 C ATOM 1080 C ASN A 74 79.582 -7.049 -9.290 1.00 1.00 C ATOM 1081 O ASN A 74 80.322 -7.961 -8.977 1.00 1.00 O ATOM 1082 CB ASN A 74 81.270 -6.519 -11.058 1.00 1.00 C ATOM 1083 CG ASN A 74 82.328 -6.326 -9.970 1.00 1.00 C ATOM 1084 OD1 ASN A 74 82.942 -5.179 -9.870 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 82.598 -7.228 -9.202 1.00 1.00 N flip ATOM 0 H ASN A 74 79.433 -4.097 -10.787 1.00 1.00 H new ATOM 0 HA ASN A 74 79.131 -6.330 -11.265 1.00 1.00 H new ATOM 0 HB2 ASN A 74 81.277 -7.552 -11.407 1.00 1.00 H new ATOM 0 HB3 ASN A 74 81.500 -5.890 -11.918 1.00 1.00 H new ATOM 0 HD21 ASN A 74 82.118 -8.125 -9.280 1.00 1.00 H new ATOM 0 HD22 ASN A 74 83.304 -7.088 -8.480 1.00 1.00 H new ATOM 1092 N HIS A 75 78.490 -6.793 -8.620 1.00 1.00 N ATOM 1093 CA HIS A 75 78.112 -7.619 -7.432 1.00 1.00 C ATOM 1094 C HIS A 75 79.349 -7.938 -6.588 1.00 1.00 C ATOM 1095 O HIS A 75 80.404 -7.361 -6.765 1.00 1.00 O ATOM 1096 CB HIS A 75 77.464 -8.927 -7.902 1.00 1.00 C ATOM 1097 CG HIS A 75 78.283 -9.523 -9.014 1.00 1.00 C ATOM 1098 ND1 HIS A 75 78.128 -9.135 -10.336 1.00 1.00 N ATOM 1099 CD2 HIS A 75 79.270 -10.480 -9.016 1.00 1.00 C ATOM 1100 CE1 HIS A 75 78.998 -9.848 -11.074 1.00 1.00 C ATOM 1101 NE2 HIS A 75 79.716 -10.680 -10.318 1.00 1.00 N ATOM 0 H HIS A 75 77.838 -6.042 -8.845 1.00 1.00 H new ATOM 0 HA HIS A 75 77.405 -7.055 -6.823 1.00 1.00 H new ATOM 0 HB2 HIS A 75 77.394 -9.629 -7.071 1.00 1.00 H new ATOM 0 HB3 HIS A 75 76.447 -8.738 -8.246 1.00 1.00 H new ATOM 0 HD2 HIS A 75 79.641 -10.996 -8.143 1.00 1.00 H new ATOM 0 HE1 HIS A 75 79.102 -9.758 -12.145 1.00 1.00 H new ATOM 0 HE2 HIS A 75 80.440 -11.327 -10.630 1.00 1.00 H new ATOM 1110 N CYS A 76 79.220 -8.852 -5.664 1.00 1.00 N ATOM 1111 CA CYS A 76 80.378 -9.215 -4.798 1.00 1.00 C ATOM 1112 C CYS A 76 80.249 -10.678 -4.365 1.00 1.00 C ATOM 1113 O CYS A 76 80.351 -10.999 -3.198 1.00 1.00 O ATOM 1114 CB CYS A 76 80.391 -8.317 -3.559 1.00 1.00 C ATOM 1115 SG CYS A 76 79.908 -6.636 -4.026 1.00 1.00 S ATOM 0 H CYS A 76 78.359 -9.364 -5.471 1.00 1.00 H new ATOM 0 HA CYS A 76 81.305 -9.079 -5.354 1.00 1.00 H new ATOM 0 HB2 CYS A 76 79.706 -8.708 -2.807 1.00 1.00 H new ATOM 0 HB3 CYS A 76 81.385 -8.310 -3.112 1.00 1.00 H new ATOM 0 HG CYS A 76 80.362 -6.368 -5.214 1.00 1.00 H new ATOM 1120 N GLU A 77 80.023 -11.568 -5.293 1.00 1.00 N ATOM 1121 CA GLU A 77 79.884 -13.006 -4.928 1.00 1.00 C ATOM 1122 C GLU A 77 81.084 -13.437 -4.082 1.00 1.00 C ATOM 1123 O GLU A 77 81.108 -14.518 -3.526 1.00 1.00 O ATOM 1124 CB GLU A 77 79.825 -13.854 -6.200 1.00 1.00 C ATOM 1125 CG GLU A 77 78.495 -13.611 -6.915 1.00 1.00 C ATOM 1126 CD GLU A 77 78.555 -14.205 -8.324 1.00 1.00 C ATOM 1127 OE1 GLU A 77 79.579 -14.047 -8.968 1.00 1.00 O ATOM 1128 OE2 GLU A 77 77.577 -14.807 -8.734 1.00 1.00 O ATOM 0 H GLU A 77 79.929 -11.361 -6.287 1.00 1.00 H new ATOM 0 HA GLU A 77 78.967 -13.147 -4.356 1.00 1.00 H new ATOM 0 HB2 GLU A 77 80.656 -13.599 -6.858 1.00 1.00 H new ATOM 0 HB3 GLU A 77 79.928 -14.910 -5.951 1.00 1.00 H new ATOM 0 HG2 GLU A 77 77.679 -14.065 -6.352 1.00 1.00 H new ATOM 0 HG3 GLU A 77 78.289 -12.542 -6.968 1.00 1.00 H new ATOM 1135 N LEU A 78 82.080 -12.601 -3.978 1.00 1.00 N ATOM 1136 CA LEU A 78 83.277 -12.963 -3.166 1.00 1.00 C ATOM 1137 C LEU A 78 82.823 -13.481 -1.799 1.00 1.00 C ATOM 1138 O LEU A 78 81.660 -13.412 -1.453 1.00 1.00 O ATOM 1139 CB LEU A 78 84.161 -11.725 -2.976 1.00 1.00 C ATOM 1140 CG LEU A 78 85.001 -11.495 -4.234 1.00 1.00 C ATOM 1141 CD1 LEU A 78 86.028 -12.620 -4.376 1.00 1.00 C ATOM 1142 CD2 LEU A 78 84.087 -11.483 -5.461 1.00 1.00 C ATOM 0 H LEU A 78 82.117 -11.683 -4.420 1.00 1.00 H new ATOM 0 HA LEU A 78 83.846 -13.738 -3.680 1.00 1.00 H new ATOM 0 HB2 LEU A 78 83.541 -10.851 -2.776 1.00 1.00 H new ATOM 0 HB3 LEU A 78 84.812 -11.860 -2.112 1.00 1.00 H new ATOM 0 HG LEU A 78 85.518 -10.539 -4.155 1.00 1.00 H new ATOM 0 HD11 LEU A 78 86.626 -12.456 -5.272 1.00 1.00 H new ATOM 0 HD12 LEU A 78 86.679 -12.631 -3.502 1.00 1.00 H new ATOM 0 HD13 LEU A 78 85.511 -13.577 -4.455 1.00 1.00 H new ATOM 0 HD21 LEU A 78 84.684 -11.319 -6.358 1.00 1.00 H new ATOM 0 HD22 LEU A 78 83.570 -12.439 -5.539 1.00 1.00 H new ATOM 0 HD23 LEU A 78 83.355 -10.682 -5.361 1.00 1.00 H new