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 44:sc= 0.385! USER MOD Single : A 62 THR OG1 : rot -71:sc= 1.11 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 110:sc= -1.8 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -0.0853 X(o=-0.085,f=0) USER MOD Single : A 75 HIS : no HD1:sc= -0.303 X(o=-0.3,f=-0.53) USER MOD Single : A 76 CYS SG : rot -9:sc= -0.841! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 85.480 4.682 -8.705 1.00 1.00 N ATOM 878 CA GLY A 59 86.721 3.861 -8.774 1.00 1.00 C ATOM 879 C GLY A 59 86.636 2.734 -7.744 1.00 1.00 C ATOM 880 O GLY A 59 87.598 2.039 -7.486 1.00 1.00 O ATOM 0 HA2 GLY A 59 86.842 3.447 -9.775 1.00 1.00 H new ATOM 0 HA3 GLY A 59 87.594 4.483 -8.579 1.00 1.00 H new ATOM 884 N CYS A 60 85.486 2.551 -7.155 1.00 1.00 N ATOM 885 CA CYS A 60 85.331 1.471 -6.141 1.00 1.00 C ATOM 886 C CYS A 60 85.239 0.118 -6.849 1.00 1.00 C ATOM 887 O CYS A 60 84.202 -0.258 -7.357 1.00 1.00 O ATOM 888 CB CYS A 60 84.053 1.710 -5.335 1.00 1.00 C ATOM 889 SG CYS A 60 82.649 1.872 -6.466 1.00 1.00 S ATOM 0 H CYS A 60 84.647 3.103 -7.333 1.00 1.00 H new ATOM 0 HA CYS A 60 86.191 1.474 -5.471 1.00 1.00 H new ATOM 0 HB2 CYS A 60 83.885 0.883 -4.646 1.00 1.00 H new ATOM 0 HB3 CYS A 60 84.154 2.612 -4.732 1.00 1.00 H new ATOM 0 HG CYS A 60 82.719 0.950 -7.380 1.00 1.00 H new ATOM 894 N GLY A 61 86.315 -0.618 -6.885 1.00 1.00 N ATOM 895 CA GLY A 61 86.283 -1.946 -7.557 1.00 1.00 C ATOM 896 C GLY A 61 85.697 -2.981 -6.598 1.00 1.00 C ATOM 897 O GLY A 61 84.513 -3.255 -6.615 1.00 1.00 O ATOM 0 H GLY A 61 87.214 -0.357 -6.479 1.00 1.00 H new ATOM 0 HA2 GLY A 61 85.682 -1.893 -8.465 1.00 1.00 H new ATOM 0 HA3 GLY A 61 87.289 -2.239 -7.857 1.00 1.00 H new ATOM 901 N THR A 62 86.517 -3.555 -5.758 1.00 1.00 N ATOM 902 CA THR A 62 86.014 -4.572 -4.789 1.00 1.00 C ATOM 903 C THR A 62 86.150 -4.030 -3.364 1.00 1.00 C ATOM 904 O THR A 62 86.822 -4.608 -2.533 1.00 1.00 O ATOM 905 CB THR A 62 86.838 -5.855 -4.926 1.00 1.00 C ATOM 906 OG1 THR A 62 86.640 -6.667 -3.778 1.00 1.00 O ATOM 907 CG2 THR A 62 88.321 -5.501 -5.054 1.00 1.00 C ATOM 0 H THR A 62 87.517 -3.362 -5.701 1.00 1.00 H new ATOM 0 HA THR A 62 84.966 -4.787 -4.998 1.00 1.00 H new ATOM 0 HB THR A 62 86.519 -6.399 -5.815 1.00 1.00 H new ATOM 0 HG1 THR A 62 87.090 -6.260 -3.008 1.00 1.00 H new ATOM 0 HG21 THR A 62 88.906 -6.415 -5.151 1.00 1.00 H new ATOM 0 HG22 THR A 62 88.472 -4.878 -5.936 1.00 1.00 H new ATOM 0 HG23 THR A 62 88.643 -4.957 -4.166 1.00 1.00 H new ATOM 915 N ASP A 63 85.516 -2.926 -3.076 1.00 1.00 N ATOM 916 CA ASP A 63 85.606 -2.349 -1.704 1.00 1.00 C ATOM 917 C ASP A 63 84.901 -3.280 -0.716 1.00 1.00 C ATOM 918 O ASP A 63 83.921 -2.919 -0.097 1.00 1.00 O ATOM 919 CB ASP A 63 84.928 -0.977 -1.681 1.00 1.00 C ATOM 920 CG ASP A 63 83.558 -1.073 -2.356 1.00 1.00 C ATOM 921 OD1 ASP A 63 83.470 -1.728 -3.381 1.00 1.00 O ATOM 922 OD2 ASP A 63 82.621 -0.490 -1.835 1.00 1.00 O ATOM 0 H ASP A 63 84.939 -2.398 -3.731 1.00 1.00 H new ATOM 0 HA ASP A 63 86.653 -2.241 -1.422 1.00 1.00 H new ATOM 0 HB2 ASP A 63 84.815 -0.632 -0.653 1.00 1.00 H new ATOM 0 HB3 ASP A 63 85.549 -0.244 -2.197 1.00 1.00 H new ATOM 927 N ILE A 64 85.391 -4.480 -0.569 1.00 1.00 N ATOM 928 CA ILE A 64 84.752 -5.438 0.370 1.00 1.00 C ATOM 929 C ILE A 64 83.248 -5.445 0.139 1.00 1.00 C ATOM 930 O ILE A 64 82.507 -4.711 0.759 1.00 1.00 O ATOM 931 CB ILE A 64 85.045 -5.036 1.813 1.00 1.00 C ATOM 932 CG1 ILE A 64 86.532 -4.706 1.957 1.00 1.00 C ATOM 933 CG2 ILE A 64 84.687 -6.192 2.748 1.00 1.00 C ATOM 934 CD1 ILE A 64 87.343 -6.004 1.986 1.00 1.00 C ATOM 0 H ILE A 64 86.210 -4.837 -1.062 1.00 1.00 H new ATOM 0 HA ILE A 64 85.156 -6.435 0.192 1.00 1.00 H new ATOM 0 HB ILE A 64 84.450 -4.161 2.074 1.00 1.00 H new ATOM 0 HG12 ILE A 64 86.858 -4.079 1.127 1.00 1.00 H new ATOM 0 HG13 ILE A 64 86.702 -4.138 2.871 1.00 1.00 H new ATOM 0 HG21 ILE A 64 84.896 -5.905 3.778 1.00 1.00 H new ATOM 0 HG22 ILE A 64 83.628 -6.428 2.645 1.00 1.00 H new ATOM 0 HG23 ILE A 64 85.281 -7.068 2.488 1.00 1.00 H new ATOM 0 HD11 ILE A 64 88.402 -5.769 2.089 1.00 1.00 H new ATOM 0 HD12 ILE A 64 87.023 -6.614 2.831 1.00 1.00 H new ATOM 0 HD13 ILE A 64 87.182 -6.555 1.059 1.00 1.00 H new ATOM 946 N THR A 65 82.794 -6.277 -0.751 1.00 1.00 N ATOM 947 CA THR A 65 81.338 -6.349 -1.029 1.00 1.00 C ATOM 948 C THR A 65 80.725 -7.455 -0.168 1.00 1.00 C ATOM 949 O THR A 65 79.792 -7.234 0.576 1.00 1.00 O ATOM 950 CB THR A 65 81.130 -6.670 -2.515 1.00 1.00 C ATOM 951 OG1 THR A 65 82.248 -6.207 -3.258 1.00 1.00 O ATOM 952 CG2 THR A 65 79.860 -5.979 -3.016 1.00 1.00 C ATOM 0 H THR A 65 83.372 -6.913 -1.300 1.00 1.00 H new ATOM 0 HA THR A 65 80.859 -5.398 -0.794 1.00 1.00 H new ATOM 0 HB THR A 65 81.029 -7.748 -2.644 1.00 1.00 H new ATOM 0 HG1 THR A 65 82.118 -6.413 -4.207 1.00 1.00 H new ATOM 0 HG21 THR A 65 79.714 -6.208 -4.072 1.00 1.00 H new ATOM 0 HG22 THR A 65 79.003 -6.335 -2.445 1.00 1.00 H new ATOM 0 HG23 THR A 65 79.958 -4.901 -2.889 1.00 1.00 H new ATOM 960 N VAL A 66 81.255 -8.645 -0.267 1.00 1.00 N ATOM 961 CA VAL A 66 80.722 -9.784 0.537 1.00 1.00 C ATOM 962 C VAL A 66 80.424 -9.320 1.967 1.00 1.00 C ATOM 963 O VAL A 66 79.300 -9.384 2.425 1.00 1.00 O ATOM 964 CB VAL A 66 81.762 -10.914 0.564 1.00 1.00 C ATOM 965 CG1 VAL A 66 81.478 -11.898 -0.572 1.00 1.00 C ATOM 966 CG2 VAL A 66 83.161 -10.321 0.385 1.00 1.00 C ATOM 0 H VAL A 66 82.040 -8.879 -0.875 1.00 1.00 H new ATOM 0 HA VAL A 66 79.799 -10.147 0.084 1.00 1.00 H new ATOM 0 HB VAL A 66 81.706 -11.436 1.519 1.00 1.00 H new ATOM 0 HG11 VAL A 66 82.216 -12.700 -0.552 1.00 1.00 H new ATOM 0 HG12 VAL A 66 80.481 -12.320 -0.447 1.00 1.00 H new ATOM 0 HG13 VAL A 66 81.534 -11.377 -1.528 1.00 1.00 H new ATOM 0 HG21 VAL A 66 83.901 -11.121 0.404 1.00 1.00 H new ATOM 0 HG22 VAL A 66 83.215 -9.799 -0.570 1.00 1.00 H new ATOM 0 HG23 VAL A 66 83.365 -9.619 1.194 1.00 1.00 H new ATOM 976 N ILE A 67 81.419 -8.851 2.674 1.00 1.00 N ATOM 977 CA ILE A 67 81.189 -8.378 4.073 1.00 1.00 C ATOM 978 C ILE A 67 81.914 -7.050 4.288 1.00 1.00 C ATOM 979 O ILE A 67 83.050 -7.010 4.719 1.00 1.00 O ATOM 980 CB ILE A 67 81.732 -9.417 5.059 1.00 1.00 C ATOM 981 CG1 ILE A 67 80.880 -10.686 4.981 1.00 1.00 C ATOM 982 CG2 ILE A 67 81.675 -8.852 6.480 1.00 1.00 C ATOM 983 CD1 ILE A 67 79.452 -10.370 5.430 1.00 1.00 C ATOM 0 H ILE A 67 82.381 -8.775 2.344 1.00 1.00 H new ATOM 0 HA ILE A 67 80.120 -8.241 4.238 1.00 1.00 H new ATOM 0 HB ILE A 67 82.765 -9.655 4.804 1.00 1.00 H new ATOM 0 HG12 ILE A 67 80.875 -11.071 3.961 1.00 1.00 H new ATOM 0 HG13 ILE A 67 81.308 -11.464 5.614 1.00 1.00 H new ATOM 0 HG21 ILE A 67 82.061 -9.592 7.181 1.00 1.00 H new ATOM 0 HG22 ILE A 67 82.280 -7.947 6.536 1.00 1.00 H new ATOM 0 HG23 ILE A 67 80.642 -8.614 6.736 1.00 1.00 H new ATOM 0 HD11 ILE A 67 78.845 -11.274 5.375 1.00 1.00 H new ATOM 0 HD12 ILE A 67 79.466 -10.005 6.457 1.00 1.00 H new ATOM 0 HD13 ILE A 67 79.026 -9.606 4.779 1.00 1.00 H new ATOM 995 N CYS A 68 81.257 -5.964 3.997 1.00 1.00 N ATOM 996 CA CYS A 68 81.883 -4.622 4.176 1.00 1.00 C ATOM 997 C CYS A 68 81.466 -4.047 5.536 1.00 1.00 C ATOM 998 O CYS A 68 80.613 -4.590 6.209 1.00 1.00 O ATOM 999 CB CYS A 68 81.414 -3.699 3.043 1.00 1.00 C ATOM 1000 SG CYS A 68 80.281 -2.452 3.704 1.00 1.00 S ATOM 0 H CYS A 68 80.302 -5.947 3.639 1.00 1.00 H new ATOM 0 HA CYS A 68 82.969 -4.705 4.145 1.00 1.00 H new ATOM 0 HB2 CYS A 68 82.272 -3.215 2.577 1.00 1.00 H new ATOM 0 HB3 CYS A 68 80.917 -4.282 2.268 1.00 1.00 H new ATOM 0 HG CYS A 68 80.858 -1.287 3.684 1.00 1.00 H new ATOM 1005 N PRO A 69 82.068 -2.955 5.944 1.00 1.00 N ATOM 1006 CA PRO A 69 81.756 -2.300 7.250 1.00 1.00 C ATOM 1007 C PRO A 69 80.253 -2.231 7.545 1.00 1.00 C ATOM 1008 O PRO A 69 79.829 -2.333 8.679 1.00 1.00 O ATOM 1009 CB PRO A 69 82.330 -0.894 7.082 1.00 1.00 C ATOM 1010 CG PRO A 69 83.475 -1.060 6.139 1.00 1.00 C ATOM 1011 CD PRO A 69 83.113 -2.223 5.209 1.00 1.00 C ATOM 0 HA PRO A 69 82.175 -2.857 8.088 1.00 1.00 H new ATOM 0 HB2 PRO A 69 81.584 -0.207 6.682 1.00 1.00 H new ATOM 0 HB3 PRO A 69 82.660 -0.485 8.037 1.00 1.00 H new ATOM 0 HG2 PRO A 69 83.643 -0.146 5.569 1.00 1.00 H new ATOM 0 HG3 PRO A 69 84.396 -1.271 6.682 1.00 1.00 H new ATOM 0 HD2 PRO A 69 82.748 -1.865 4.246 1.00 1.00 H new ATOM 0 HD3 PRO A 69 83.977 -2.856 5.007 1.00 1.00 H new ATOM 1019 N TRP A 70 79.446 -2.050 6.538 1.00 1.00 N ATOM 1020 CA TRP A 70 77.977 -1.963 6.768 1.00 1.00 C ATOM 1021 C TRP A 70 77.480 -3.253 7.431 1.00 1.00 C ATOM 1022 O TRP A 70 76.682 -3.220 8.346 1.00 1.00 O ATOM 1023 CB TRP A 70 77.264 -1.761 5.425 1.00 1.00 C ATOM 1024 CG TRP A 70 75.855 -2.251 5.528 1.00 1.00 C ATOM 1025 CD1 TRP A 70 74.891 -1.688 6.293 1.00 1.00 C ATOM 1026 CD2 TRP A 70 75.236 -3.389 4.860 1.00 1.00 C ATOM 1027 NE1 TRP A 70 73.721 -2.407 6.137 1.00 1.00 N ATOM 1028 CE2 TRP A 70 73.881 -3.464 5.265 1.00 1.00 C ATOM 1029 CE3 TRP A 70 75.711 -4.351 3.953 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 73.029 -4.462 4.784 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 74.859 -5.354 3.468 1.00 1.00 C ATOM 1032 CH2 TRP A 70 73.521 -5.411 3.882 1.00 1.00 C ATOM 0 H TRP A 70 79.740 -1.958 5.565 1.00 1.00 H new ATOM 0 HA TRP A 70 77.760 -1.120 7.424 1.00 1.00 H new ATOM 0 HB2 TRP A 70 77.274 -0.706 5.151 1.00 1.00 H new ATOM 0 HB3 TRP A 70 77.791 -2.300 4.637 1.00 1.00 H new ATOM 0 HD1 TRP A 70 75.016 -0.819 6.922 1.00 1.00 H new ATOM 0 HE1 TRP A 70 72.845 -2.183 6.609 1.00 1.00 H new ATOM 0 HE3 TRP A 70 76.740 -4.318 3.627 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 71.999 -4.500 5.106 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 75.236 -6.087 2.771 1.00 1.00 H new ATOM 0 HH2 TRP A 70 72.871 -6.187 3.505 1.00 1.00 H new ATOM 1043 N GLU A 71 77.942 -4.387 6.981 1.00 1.00 N ATOM 1044 CA GLU A 71 77.490 -5.667 7.591 1.00 1.00 C ATOM 1045 C GLU A 71 77.847 -5.669 9.078 1.00 1.00 C ATOM 1046 O GLU A 71 77.422 -6.525 9.829 1.00 1.00 O ATOM 1047 CB GLU A 71 78.187 -6.835 6.886 1.00 1.00 C ATOM 1048 CG GLU A 71 77.408 -7.210 5.624 1.00 1.00 C ATOM 1049 CD GLU A 71 76.430 -8.343 5.945 1.00 1.00 C ATOM 1050 OE1 GLU A 71 75.549 -8.125 6.759 1.00 1.00 O ATOM 1051 OE2 GLU A 71 76.580 -9.408 5.370 1.00 1.00 O ATOM 0 H GLU A 71 78.612 -4.482 6.218 1.00 1.00 H new ATOM 0 HA GLU A 71 76.411 -5.772 7.480 1.00 1.00 H new ATOM 0 HB2 GLU A 71 79.209 -6.559 6.626 1.00 1.00 H new ATOM 0 HB3 GLU A 71 78.249 -7.693 7.556 1.00 1.00 H new ATOM 0 HG2 GLU A 71 76.865 -6.343 5.248 1.00 1.00 H new ATOM 0 HG3 GLU A 71 78.096 -7.521 4.838 1.00 1.00 H new ATOM 1058 N ALA A 72 78.620 -4.711 9.510 1.00 1.00 N ATOM 1059 CA ALA A 72 78.998 -4.651 10.948 1.00 1.00 C ATOM 1060 C ALA A 72 77.786 -4.197 11.765 1.00 1.00 C ATOM 1061 O ALA A 72 77.593 -4.610 12.891 1.00 1.00 O ATOM 1062 CB ALA A 72 80.145 -3.654 11.132 1.00 1.00 C ATOM 0 H ALA A 72 79.006 -3.967 8.928 1.00 1.00 H new ATOM 0 HA ALA A 72 79.320 -5.636 11.287 1.00 1.00 H new ATOM 0 HB1 ALA A 72 80.423 -3.609 12.185 1.00 1.00 H new ATOM 0 HB2 ALA A 72 81.004 -3.975 10.543 1.00 1.00 H new ATOM 0 HB3 ALA A 72 79.826 -2.667 10.799 1.00 1.00 H new ATOM 1068 N CYS A 73 76.966 -3.352 11.201 1.00 1.00 N ATOM 1069 CA CYS A 73 75.763 -2.871 11.937 1.00 1.00 C ATOM 1070 C CYS A 73 74.827 -4.051 12.212 1.00 1.00 C ATOM 1071 O CYS A 73 74.376 -4.252 13.322 1.00 1.00 O ATOM 1072 CB CYS A 73 75.031 -1.827 11.089 1.00 1.00 C ATOM 1073 SG CYS A 73 75.815 -0.211 11.312 1.00 1.00 S ATOM 0 H CYS A 73 77.078 -2.974 10.260 1.00 1.00 H new ATOM 0 HA CYS A 73 76.070 -2.423 12.882 1.00 1.00 H new ATOM 0 HB2 CYS A 73 75.057 -2.114 10.038 1.00 1.00 H new ATOM 0 HB3 CYS A 73 73.982 -1.777 11.380 1.00 1.00 H new ATOM 0 HG CYS A 73 75.195 0.675 10.590 1.00 1.00 H new ATOM 1078 N ASN A 74 74.530 -4.828 11.206 1.00 1.00 N ATOM 1079 CA ASN A 74 73.620 -5.994 11.402 1.00 1.00 C ATOM 1080 C ASN A 74 72.229 -5.493 11.800 1.00 1.00 C ATOM 1081 O ASN A 74 71.850 -5.532 12.954 1.00 1.00 O ATOM 1082 CB ASN A 74 74.176 -6.906 12.501 1.00 1.00 C ATOM 1083 CG ASN A 74 73.598 -8.313 12.337 1.00 1.00 C ATOM 1084 OD1 ASN A 74 72.871 -8.787 13.187 1.00 1.00 O ATOM 1085 ND2 ASN A 74 73.892 -9.005 11.270 1.00 1.00 N ATOM 0 H ASN A 74 74.879 -4.706 10.255 1.00 1.00 H new ATOM 0 HA ASN A 74 73.549 -6.559 10.472 1.00 1.00 H new ATOM 0 HB2 ASN A 74 75.264 -6.939 12.445 1.00 1.00 H new ATOM 0 HB3 ASN A 74 73.920 -6.508 13.483 1.00 1.00 H new ATOM 0 HD21 ASN A 74 73.511 -9.944 11.150 1.00 1.00 H new ATOM 0 HD22 ASN A 74 74.502 -8.607 10.556 1.00 1.00 H new ATOM 1092 N HIS A 75 71.467 -5.023 10.852 1.00 1.00 N ATOM 1093 CA HIS A 75 70.102 -4.520 11.172 1.00 1.00 C ATOM 1094 C HIS A 75 69.257 -4.515 9.892 1.00 1.00 C ATOM 1095 O HIS A 75 68.612 -3.539 9.562 1.00 1.00 O ATOM 1096 CB HIS A 75 70.210 -3.096 11.746 1.00 1.00 C ATOM 1097 CG HIS A 75 69.892 -3.124 13.216 1.00 1.00 C ATOM 1098 ND1 HIS A 75 68.770 -3.766 13.717 1.00 1.00 N ATOM 1099 CD2 HIS A 75 70.540 -2.594 14.305 1.00 1.00 C ATOM 1100 CE1 HIS A 75 68.774 -3.609 15.053 1.00 1.00 C ATOM 1101 NE2 HIS A 75 69.830 -2.903 15.461 1.00 1.00 N ATOM 0 H HIS A 75 71.731 -4.965 9.868 1.00 1.00 H new ATOM 0 HA HIS A 75 69.626 -5.165 11.911 1.00 1.00 H new ATOM 0 HB2 HIS A 75 71.214 -2.703 11.587 1.00 1.00 H new ATOM 0 HB3 HIS A 75 69.522 -2.429 11.226 1.00 1.00 H new ATOM 0 HD2 HIS A 75 71.458 -2.026 14.269 1.00 1.00 H new ATOM 0 HE1 HIS A 75 68.017 -4.005 15.713 1.00 1.00 H new ATOM 0 HE2 HIS A 75 70.067 -2.644 16.419 1.00 1.00 H new ATOM 1110 N CYS A 76 69.253 -5.602 9.169 1.00 1.00 N ATOM 1111 CA CYS A 76 68.450 -5.661 7.915 1.00 1.00 C ATOM 1112 C CYS A 76 68.086 -7.114 7.608 1.00 1.00 C ATOM 1113 O CYS A 76 68.911 -8.003 7.683 1.00 1.00 O ATOM 1114 CB CYS A 76 69.265 -5.085 6.756 1.00 1.00 C ATOM 1115 SG CYS A 76 69.744 -3.382 7.140 1.00 1.00 S ATOM 0 H CYS A 76 69.771 -6.452 9.393 1.00 1.00 H new ATOM 0 HA CYS A 76 67.539 -5.077 8.043 1.00 1.00 H new ATOM 0 HB2 CYS A 76 70.153 -5.694 6.584 1.00 1.00 H new ATOM 0 HB3 CYS A 76 68.679 -5.111 5.837 1.00 1.00 H new ATOM 0 HG CYS A 76 69.123 -2.988 8.212 1.00 1.00 H new ATOM 1120 N GLU A 77 66.854 -7.357 7.265 1.00 1.00 N ATOM 1121 CA GLU A 77 66.420 -8.747 6.951 1.00 1.00 C ATOM 1122 C GLU A 77 67.012 -9.180 5.607 1.00 1.00 C ATOM 1123 O GLU A 77 68.072 -8.736 5.211 1.00 1.00 O ATOM 1124 CB GLU A 77 64.893 -8.790 6.869 1.00 1.00 C ATOM 1125 CG GLU A 77 64.416 -7.860 5.752 1.00 1.00 C ATOM 1126 CD GLU A 77 62.893 -7.732 5.809 1.00 1.00 C ATOM 1127 OE1 GLU A 77 62.225 -8.619 5.303 1.00 1.00 O ATOM 1128 OE2 GLU A 77 62.420 -6.750 6.357 1.00 1.00 O ATOM 0 H GLU A 77 66.124 -6.649 7.188 1.00 1.00 H new ATOM 0 HA GLU A 77 66.767 -9.422 7.733 1.00 1.00 H new ATOM 0 HB2 GLU A 77 64.557 -9.809 6.677 1.00 1.00 H new ATOM 0 HB3 GLU A 77 64.458 -8.485 7.821 1.00 1.00 H new ATOM 0 HG2 GLU A 77 64.878 -6.879 5.859 1.00 1.00 H new ATOM 0 HG3 GLU A 77 64.722 -8.252 4.782 1.00 1.00 H new ATOM 1135 N LEU A 78 66.333 -10.044 4.903 1.00 1.00 N ATOM 1136 CA LEU A 78 66.851 -10.509 3.584 1.00 1.00 C ATOM 1137 C LEU A 78 68.207 -11.193 3.784 1.00 1.00 C ATOM 1138 O LEU A 78 68.825 -11.075 4.823 1.00 1.00 O ATOM 1139 CB LEU A 78 67.009 -9.308 2.642 1.00 1.00 C ATOM 1140 CG LEU A 78 66.928 -9.781 1.189 1.00 1.00 C ATOM 1141 CD1 LEU A 78 65.465 -9.814 0.743 1.00 1.00 C ATOM 1142 CD2 LEU A 78 67.710 -8.816 0.296 1.00 1.00 C ATOM 0 H LEU A 78 65.440 -10.449 5.185 1.00 1.00 H new ATOM 0 HA LEU A 78 66.149 -11.218 3.145 1.00 1.00 H new ATOM 0 HB2 LEU A 78 66.229 -8.573 2.840 1.00 1.00 H new ATOM 0 HB3 LEU A 78 67.964 -8.815 2.822 1.00 1.00 H new ATOM 0 HG LEU A 78 67.355 -10.781 1.108 1.00 1.00 H new ATOM 0 HD11 LEU A 78 65.408 -10.151 -0.292 1.00 1.00 H new ATOM 0 HD12 LEU A 78 64.906 -10.500 1.379 1.00 1.00 H new ATOM 0 HD13 LEU A 78 65.037 -8.815 0.823 1.00 1.00 H new ATOM 0 HD21 LEU A 78 67.653 -9.152 -0.740 1.00 1.00 H new ATOM 0 HD22 LEU A 78 67.282 -7.817 0.378 1.00 1.00 H new ATOM 0 HD23 LEU A 78 68.753 -8.791 0.613 1.00 1.00 H new