USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=8 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 Set 1.1: A 74 ASN :FLIP amide:sc= -2.41! C(o=-8.9!,f=-2.1!) USER MOD Set 1.2: A 75 HIS : no HE2:sc= 0.292! C(o=-2.1!,f=-11!) USER MOD Single : A 60 CYS SG : rot 5:sc= 0.439 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.0162 USER MOD Single : A 68 CYS SG : rot 2:sc= -0.57 USER MOD Single : A 73 CYS SG : rot 180:sc= 0.153 USER MOD Single : A 76 CYS SG : rot -46:sc= -0.0948 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 71.028 2.779 12.727 1.00 1.00 N ATOM 878 CA GLY A 59 70.494 3.204 11.401 1.00 1.00 C ATOM 879 C GLY A 59 71.429 2.714 10.293 1.00 1.00 C ATOM 880 O GLY A 59 72.451 3.311 10.021 1.00 1.00 O ATOM 0 HA2 GLY A 59 69.493 2.798 11.253 1.00 1.00 H new ATOM 0 HA3 GLY A 59 70.406 4.290 11.364 1.00 1.00 H new ATOM 884 N CYS A 60 71.087 1.628 9.652 1.00 1.00 N ATOM 885 CA CYS A 60 71.955 1.096 8.563 1.00 1.00 C ATOM 886 C CYS A 60 71.079 0.492 7.463 1.00 1.00 C ATOM 887 O CYS A 60 71.318 -0.604 6.998 1.00 1.00 O ATOM 888 CB CYS A 60 72.878 0.015 9.129 1.00 1.00 C ATOM 889 SG CYS A 60 74.132 0.784 10.184 1.00 1.00 S ATOM 0 H CYS A 60 70.243 1.086 9.836 1.00 1.00 H new ATOM 0 HA CYS A 60 72.555 1.906 8.148 1.00 1.00 H new ATOM 0 HB2 CYS A 60 72.299 -0.709 9.703 1.00 1.00 H new ATOM 0 HB3 CYS A 60 73.357 -0.532 8.316 1.00 1.00 H new ATOM 0 HG CYS A 60 73.887 2.056 10.292 1.00 1.00 H new ATOM 894 N GLY A 61 70.064 1.199 7.045 1.00 1.00 N ATOM 895 CA GLY A 61 69.174 0.664 5.976 1.00 1.00 C ATOM 896 C GLY A 61 68.589 -0.678 6.419 1.00 1.00 C ATOM 897 O GLY A 61 68.368 -1.564 5.618 1.00 1.00 O ATOM 0 H GLY A 61 69.813 2.123 7.397 1.00 1.00 H new ATOM 0 HA2 GLY A 61 68.371 1.372 5.769 1.00 1.00 H new ATOM 0 HA3 GLY A 61 69.735 0.540 5.050 1.00 1.00 H new ATOM 901 N THR A 62 68.336 -0.835 7.689 1.00 1.00 N ATOM 902 CA THR A 62 67.765 -2.119 8.182 1.00 1.00 C ATOM 903 C THR A 62 66.314 -2.237 7.721 1.00 1.00 C ATOM 904 O THR A 62 65.724 -3.299 7.764 1.00 1.00 O ATOM 905 CB THR A 62 67.819 -2.145 9.710 1.00 1.00 C ATOM 906 OG1 THR A 62 66.684 -1.471 10.233 1.00 1.00 O ATOM 907 CG2 THR A 62 69.094 -1.450 10.190 1.00 1.00 C ATOM 0 H THR A 62 68.500 -0.129 8.407 1.00 1.00 H new ATOM 0 HA THR A 62 68.342 -2.953 7.784 1.00 1.00 H new ATOM 0 HB THR A 62 67.820 -3.179 10.056 1.00 1.00 H new ATOM 0 HG1 THR A 62 66.716 -1.488 11.212 1.00 1.00 H new ATOM 0 HG21 THR A 62 69.131 -1.469 11.279 1.00 1.00 H new ATOM 0 HG22 THR A 62 69.964 -1.969 9.788 1.00 1.00 H new ATOM 0 HG23 THR A 62 69.097 -0.416 9.845 1.00 1.00 H new ATOM 915 N ASP A 63 65.733 -1.157 7.277 1.00 1.00 N ATOM 916 CA ASP A 63 64.321 -1.213 6.812 1.00 1.00 C ATOM 917 C ASP A 63 64.165 -2.381 5.839 1.00 1.00 C ATOM 918 O ASP A 63 63.070 -2.821 5.550 1.00 1.00 O ATOM 919 CB ASP A 63 63.964 0.095 6.104 1.00 1.00 C ATOM 920 CG ASP A 63 62.465 0.118 5.797 1.00 1.00 C ATOM 921 OD1 ASP A 63 61.723 -0.524 6.521 1.00 1.00 O ATOM 922 OD2 ASP A 63 62.086 0.777 4.843 1.00 1.00 O ATOM 0 H ASP A 63 66.175 -0.240 7.217 1.00 1.00 H new ATOM 0 HA ASP A 63 63.656 -1.352 7.665 1.00 1.00 H new ATOM 0 HB2 ASP A 63 64.230 0.945 6.732 1.00 1.00 H new ATOM 0 HB3 ASP A 63 64.536 0.189 5.181 1.00 1.00 H new ATOM 927 N ILE A 64 65.259 -2.891 5.334 1.00 1.00 N ATOM 928 CA ILE A 64 65.185 -4.039 4.381 1.00 1.00 C ATOM 929 C ILE A 64 66.276 -5.054 4.721 1.00 1.00 C ATOM 930 O ILE A 64 66.050 -6.247 4.711 1.00 1.00 O ATOM 931 CB ILE A 64 65.371 -3.538 2.946 1.00 1.00 C ATOM 932 CG1 ILE A 64 64.146 -2.721 2.530 1.00 1.00 C ATOM 933 CG2 ILE A 64 65.529 -4.733 2.004 1.00 1.00 C ATOM 934 CD1 ILE A 64 63.068 -3.659 1.983 1.00 1.00 C ATOM 0 H ILE A 64 66.202 -2.561 5.541 1.00 1.00 H new ATOM 0 HA ILE A 64 64.208 -4.515 4.466 1.00 1.00 H new ATOM 0 HB ILE A 64 66.262 -2.913 2.892 1.00 1.00 H new ATOM 0 HG12 ILE A 64 63.760 -2.165 3.384 1.00 1.00 H new ATOM 0 HG13 ILE A 64 64.424 -1.989 1.772 1.00 1.00 H new ATOM 0 HG21 ILE A 64 65.661 -4.376 0.983 1.00 1.00 H new ATOM 0 HG22 ILE A 64 66.400 -5.317 2.300 1.00 1.00 H new ATOM 0 HG23 ILE A 64 64.638 -5.359 2.057 1.00 1.00 H new ATOM 0 HD11 ILE A 64 62.195 -3.077 1.687 1.00 1.00 H new ATOM 0 HD12 ILE A 64 63.457 -4.195 1.118 1.00 1.00 H new ATOM 0 HD13 ILE A 64 62.782 -4.374 2.755 1.00 1.00 H new ATOM 946 N THR A 65 67.453 -4.590 5.030 1.00 1.00 N ATOM 947 CA THR A 65 68.561 -5.523 5.382 1.00 1.00 C ATOM 948 C THR A 65 68.940 -6.373 4.167 1.00 1.00 C ATOM 949 O THR A 65 69.946 -6.138 3.528 1.00 1.00 O ATOM 950 CB THR A 65 68.121 -6.438 6.531 1.00 1.00 C ATOM 951 OG1 THR A 65 67.359 -5.688 7.466 1.00 1.00 O ATOM 952 CG2 THR A 65 69.354 -7.019 7.224 1.00 1.00 C ATOM 0 H THR A 65 67.698 -3.600 5.054 1.00 1.00 H new ATOM 0 HA THR A 65 69.428 -4.940 5.693 1.00 1.00 H new ATOM 0 HB THR A 65 67.513 -7.251 6.135 1.00 1.00 H new ATOM 0 HG1 THR A 65 67.076 -6.272 8.200 1.00 1.00 H new ATOM 0 HG21 THR A 65 69.040 -7.669 8.041 1.00 1.00 H new ATOM 0 HG22 THR A 65 69.938 -7.595 6.506 1.00 1.00 H new ATOM 0 HG23 THR A 65 69.965 -6.208 7.621 1.00 1.00 H new ATOM 960 N VAL A 66 68.153 -7.368 3.848 1.00 1.00 N ATOM 961 CA VAL A 66 68.488 -8.233 2.679 1.00 1.00 C ATOM 962 C VAL A 66 68.908 -7.353 1.498 1.00 1.00 C ATOM 963 O VAL A 66 70.082 -7.179 1.238 1.00 1.00 O ATOM 964 CB VAL A 66 67.272 -9.093 2.292 1.00 1.00 C ATOM 965 CG1 VAL A 66 67.462 -10.515 2.822 1.00 1.00 C ATOM 966 CG2 VAL A 66 66.006 -8.488 2.903 1.00 1.00 C ATOM 0 H VAL A 66 67.297 -7.618 4.344 1.00 1.00 H new ATOM 0 HA VAL A 66 69.312 -8.895 2.945 1.00 1.00 H new ATOM 0 HB VAL A 66 67.177 -9.120 1.206 1.00 1.00 H new ATOM 0 HG11 VAL A 66 66.600 -11.124 2.548 1.00 1.00 H new ATOM 0 HG12 VAL A 66 68.364 -10.947 2.389 1.00 1.00 H new ATOM 0 HG13 VAL A 66 67.557 -10.489 3.908 1.00 1.00 H new ATOM 0 HG21 VAL A 66 65.144 -9.096 2.630 1.00 1.00 H new ATOM 0 HG22 VAL A 66 66.102 -8.462 3.988 1.00 1.00 H new ATOM 0 HG23 VAL A 66 65.869 -7.474 2.527 1.00 1.00 H new ATOM 976 N ILE A 67 67.968 -6.795 0.779 1.00 1.00 N ATOM 977 CA ILE A 67 68.343 -5.930 -0.382 1.00 1.00 C ATOM 978 C ILE A 67 67.508 -4.645 -0.387 1.00 1.00 C ATOM 979 O ILE A 67 66.457 -4.580 -0.993 1.00 1.00 O ATOM 980 CB ILE A 67 68.092 -6.695 -1.684 1.00 1.00 C ATOM 981 CG1 ILE A 67 69.039 -7.895 -1.760 1.00 1.00 C ATOM 982 CG2 ILE A 67 68.345 -5.771 -2.877 1.00 1.00 C ATOM 983 CD1 ILE A 67 68.627 -8.798 -2.924 1.00 1.00 C ATOM 0 H ILE A 67 66.966 -6.899 0.942 1.00 1.00 H new ATOM 0 HA ILE A 67 69.397 -5.667 -0.297 1.00 1.00 H new ATOM 0 HB ILE A 67 67.059 -7.043 -1.707 1.00 1.00 H new ATOM 0 HG12 ILE A 67 70.065 -7.554 -1.896 1.00 1.00 H new ATOM 0 HG13 ILE A 67 69.011 -8.454 -0.825 1.00 1.00 H new ATOM 0 HG21 ILE A 67 68.166 -6.316 -3.804 1.00 1.00 H new ATOM 0 HG22 ILE A 67 67.672 -4.915 -2.824 1.00 1.00 H new ATOM 0 HG23 ILE A 67 69.377 -5.422 -2.855 1.00 1.00 H new ATOM 0 HD11 ILE A 67 69.302 -9.653 -2.978 1.00 1.00 H new ATOM 0 HD12 ILE A 67 67.607 -9.150 -2.768 1.00 1.00 H new ATOM 0 HD13 ILE A 67 68.678 -8.236 -3.856 1.00 1.00 H new ATOM 995 N CYS A 68 67.979 -3.616 0.264 1.00 1.00 N ATOM 996 CA CYS A 68 67.225 -2.331 0.275 1.00 1.00 C ATOM 997 C CYS A 68 67.206 -1.740 -1.140 1.00 1.00 C ATOM 998 O CYS A 68 68.166 -1.851 -1.876 1.00 1.00 O ATOM 999 CB CYS A 68 67.906 -1.349 1.234 1.00 1.00 C ATOM 1000 SG CYS A 68 69.258 -0.505 0.376 1.00 1.00 S ATOM 0 H CYS A 68 68.854 -3.610 0.789 1.00 1.00 H new ATOM 0 HA CYS A 68 66.202 -2.510 0.607 1.00 1.00 H new ATOM 0 HB2 CYS A 68 67.182 -0.620 1.600 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.290 -1.881 2.104 1.00 1.00 H new ATOM 0 HG CYS A 68 69.309 -0.911 -0.858 1.00 1.00 H new ATOM 1005 N PRO A 69 66.122 -1.109 -1.524 1.00 1.00 N ATOM 1006 CA PRO A 69 65.988 -0.490 -2.873 1.00 1.00 C ATOM 1007 C PRO A 69 67.277 0.202 -3.334 1.00 1.00 C ATOM 1008 O PRO A 69 67.609 0.198 -4.503 1.00 1.00 O ATOM 1009 CB PRO A 69 64.870 0.535 -2.678 1.00 1.00 C ATOM 1010 CG PRO A 69 64.010 -0.029 -1.593 1.00 1.00 C ATOM 1011 CD PRO A 69 64.907 -0.912 -0.717 1.00 1.00 C ATOM 0 HA PRO A 69 65.779 -1.233 -3.643 1.00 1.00 H new ATOM 0 HB2 PRO A 69 65.272 1.508 -2.397 1.00 1.00 H new ATOM 0 HB3 PRO A 69 64.302 0.678 -3.597 1.00 1.00 H new ATOM 0 HG2 PRO A 69 63.562 0.770 -1.002 1.00 1.00 H new ATOM 0 HG3 PRO A 69 63.191 -0.611 -2.015 1.00 1.00 H new ATOM 0 HD2 PRO A 69 65.135 -0.429 0.233 1.00 1.00 H new ATOM 0 HD3 PRO A 69 64.425 -1.862 -0.485 1.00 1.00 H new ATOM 1019 N TRP A 70 68.001 0.801 -2.428 1.00 1.00 N ATOM 1020 CA TRP A 70 69.261 1.498 -2.819 1.00 1.00 C ATOM 1021 C TRP A 70 70.360 0.470 -3.101 1.00 1.00 C ATOM 1022 O TRP A 70 71.525 0.714 -2.857 1.00 1.00 O ATOM 1023 CB TRP A 70 69.708 2.420 -1.682 1.00 1.00 C ATOM 1024 CG TRP A 70 68.869 3.657 -1.684 1.00 1.00 C ATOM 1025 CD1 TRP A 70 68.894 4.611 -2.642 1.00 1.00 C ATOM 1026 CD2 TRP A 70 67.884 4.091 -0.700 1.00 1.00 C ATOM 1027 NE1 TRP A 70 67.988 5.603 -2.311 1.00 1.00 N ATOM 1028 CE2 TRP A 70 67.341 5.328 -1.123 1.00 1.00 C ATOM 1029 CE3 TRP A 70 67.414 3.538 0.504 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 66.365 5.992 -0.375 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 66.435 4.201 1.257 1.00 1.00 C ATOM 1032 CH2 TRP A 70 65.911 5.425 0.820 1.00 1.00 C ATOM 0 H TRP A 70 67.775 0.838 -1.434 1.00 1.00 H new ATOM 0 HA TRP A 70 69.080 2.086 -3.719 1.00 1.00 H new ATOM 0 HB2 TRP A 70 69.615 1.906 -0.725 1.00 1.00 H new ATOM 0 HB3 TRP A 70 70.759 2.681 -1.803 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.519 4.600 -3.522 1.00 1.00 H new ATOM 0 HE1 TRP A 70 67.819 6.435 -2.876 1.00 1.00 H new ATOM 0 HE3 TRP A 70 67.810 2.595 0.851 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 65.965 6.935 -0.717 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 66.082 3.766 2.180 1.00 1.00 H new ATOM 0 HH2 TRP A 70 65.157 5.930 1.406 1.00 1.00 H new ATOM 1043 N GLU A 71 70.003 -0.675 -3.617 1.00 1.00 N ATOM 1044 CA GLU A 71 71.031 -1.716 -3.919 1.00 1.00 C ATOM 1045 C GLU A 71 70.668 -2.419 -5.227 1.00 1.00 C ATOM 1046 O GLU A 71 71.478 -3.101 -5.824 1.00 1.00 O ATOM 1047 CB GLU A 71 71.071 -2.743 -2.784 1.00 1.00 C ATOM 1048 CG GLU A 71 71.748 -2.126 -1.558 1.00 1.00 C ATOM 1049 CD GLU A 71 73.240 -1.937 -1.840 1.00 1.00 C ATOM 1050 OE1 GLU A 71 73.809 -2.786 -2.505 1.00 1.00 O ATOM 1051 OE2 GLU A 71 73.787 -0.946 -1.385 1.00 1.00 O ATOM 0 H GLU A 71 69.043 -0.936 -3.843 1.00 1.00 H new ATOM 0 HA GLU A 71 72.009 -1.244 -4.014 1.00 1.00 H new ATOM 0 HB2 GLU A 71 70.059 -3.061 -2.532 1.00 1.00 H new ATOM 0 HB3 GLU A 71 71.615 -3.632 -3.103 1.00 1.00 H new ATOM 0 HG2 GLU A 71 71.288 -1.167 -1.319 1.00 1.00 H new ATOM 0 HG3 GLU A 71 71.610 -2.771 -0.690 1.00 1.00 H new ATOM 1058 N ALA A 72 69.454 -2.257 -5.679 1.00 1.00 N ATOM 1059 CA ALA A 72 69.036 -2.915 -6.949 1.00 1.00 C ATOM 1060 C ALA A 72 69.633 -2.156 -8.136 1.00 1.00 C ATOM 1061 O ALA A 72 69.340 -2.444 -9.279 1.00 1.00 O ATOM 1062 CB ALA A 72 67.510 -2.900 -7.051 1.00 1.00 C ATOM 0 H ALA A 72 68.734 -1.697 -5.223 1.00 1.00 H new ATOM 0 HA ALA A 72 69.392 -3.945 -6.960 1.00 1.00 H new ATOM 0 HB1 ALA A 72 67.203 -3.381 -7.980 1.00 1.00 H new ATOM 0 HB2 ALA A 72 67.083 -3.439 -6.205 1.00 1.00 H new ATOM 0 HB3 ALA A 72 67.155 -1.870 -7.041 1.00 1.00 H new ATOM 1068 N CYS A 73 70.469 -1.189 -7.873 1.00 1.00 N ATOM 1069 CA CYS A 73 71.084 -0.413 -8.986 1.00 1.00 C ATOM 1070 C CYS A 73 71.829 -1.368 -9.921 1.00 1.00 C ATOM 1071 O CYS A 73 72.995 -1.654 -9.733 1.00 1.00 O ATOM 1072 CB CYS A 73 72.065 0.614 -8.410 1.00 1.00 C ATOM 1073 SG CYS A 73 72.740 -0.005 -6.849 1.00 1.00 S ATOM 0 H CYS A 73 70.752 -0.903 -6.936 1.00 1.00 H new ATOM 0 HA CYS A 73 70.305 0.105 -9.545 1.00 1.00 H new ATOM 0 HB2 CYS A 73 72.872 0.800 -9.119 1.00 1.00 H new ATOM 0 HB3 CYS A 73 71.558 1.565 -8.248 1.00 1.00 H new ATOM 0 HG CYS A 73 73.574 0.865 -6.361 1.00 1.00 H new ATOM 1078 N ASN A 74 71.163 -1.864 -10.928 1.00 1.00 N ATOM 1079 CA ASN A 74 71.829 -2.801 -11.875 1.00 1.00 C ATOM 1080 C ASN A 74 72.348 -4.018 -11.107 1.00 1.00 C ATOM 1081 O ASN A 74 71.861 -4.344 -10.042 1.00 1.00 O ATOM 1082 CB ASN A 74 72.999 -2.089 -12.561 1.00 1.00 C ATOM 1083 CG ASN A 74 73.394 -2.857 -13.823 1.00 1.00 C ATOM 1084 OD1 ASN A 74 72.827 -4.005 -14.079 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 74.228 -2.409 -14.585 1.00 1.00 N flip ATOM 0 H ASN A 74 70.185 -1.660 -11.135 1.00 1.00 H new ATOM 0 HA ASN A 74 71.112 -3.127 -12.629 1.00 1.00 H new ATOM 0 HB2 ASN A 74 72.717 -1.068 -12.817 1.00 1.00 H new ATOM 0 HB3 ASN A 74 73.848 -2.024 -11.881 1.00 1.00 H new ATOM 0 HD21 ASN A 74 74.671 -1.512 -14.386 1.00 1.00 H new ATOM 0 HD22 ASN A 74 74.485 -2.930 -15.424 1.00 1.00 H new ATOM 1092 N HIS A 75 73.333 -4.692 -11.639 1.00 1.00 N ATOM 1093 CA HIS A 75 73.891 -5.892 -10.946 1.00 1.00 C ATOM 1094 C HIS A 75 75.351 -5.627 -10.573 1.00 1.00 C ATOM 1095 O HIS A 75 75.969 -4.703 -11.063 1.00 1.00 O ATOM 1096 CB HIS A 75 73.816 -7.099 -11.884 1.00 1.00 C ATOM 1097 CG HIS A 75 74.294 -6.701 -13.254 1.00 1.00 C ATOM 1098 ND1 HIS A 75 75.116 -5.604 -13.460 1.00 1.00 N ATOM 1099 CD2 HIS A 75 74.073 -7.245 -14.496 1.00 1.00 C ATOM 1100 CE1 HIS A 75 75.359 -5.520 -14.780 1.00 1.00 C ATOM 1101 NE2 HIS A 75 74.748 -6.495 -15.455 1.00 1.00 N ATOM 0 H HIS A 75 73.778 -4.462 -12.528 1.00 1.00 H new ATOM 0 HA HIS A 75 73.315 -6.096 -10.043 1.00 1.00 H new ATOM 0 HB2 HIS A 75 74.428 -7.913 -11.496 1.00 1.00 H new ATOM 0 HB3 HIS A 75 72.792 -7.468 -11.938 1.00 1.00 H new ATOM 0 HD1 HIS A 75 75.472 -4.975 -12.741 1.00 1.00 H new ATOM 0 HD2 HIS A 75 73.470 -8.118 -14.697 1.00 1.00 H new ATOM 0 HE1 HIS A 75 75.973 -4.758 -15.237 1.00 1.00 H new ATOM 1110 N CYS A 76 75.909 -6.430 -9.708 1.00 1.00 N ATOM 1111 CA CYS A 76 77.328 -6.221 -9.305 1.00 1.00 C ATOM 1112 C CYS A 76 77.938 -7.555 -8.866 1.00 1.00 C ATOM 1113 O CYS A 76 79.037 -7.606 -8.352 1.00 1.00 O ATOM 1114 CB CYS A 76 77.388 -5.226 -8.144 1.00 1.00 C ATOM 1115 SG CYS A 76 79.081 -4.612 -7.960 1.00 1.00 S ATOM 0 H CYS A 76 75.443 -7.221 -9.263 1.00 1.00 H new ATOM 0 HA CYS A 76 77.890 -5.826 -10.151 1.00 1.00 H new ATOM 0 HB2 CYS A 76 76.707 -4.395 -8.328 1.00 1.00 H new ATOM 0 HB3 CYS A 76 77.062 -5.707 -7.222 1.00 1.00 H new ATOM 0 HG CYS A 76 79.913 -5.610 -8.015 1.00 1.00 H new ATOM 1120 N GLU A 77 77.234 -8.635 -9.065 1.00 1.00 N ATOM 1121 CA GLU A 77 77.780 -9.960 -8.658 1.00 1.00 C ATOM 1122 C GLU A 77 79.183 -10.132 -9.244 1.00 1.00 C ATOM 1123 O GLU A 77 80.126 -10.437 -8.541 1.00 1.00 O ATOM 1124 CB GLU A 77 76.867 -11.071 -9.180 1.00 1.00 C ATOM 1125 CG GLU A 77 75.473 -10.916 -8.569 1.00 1.00 C ATOM 1126 CD GLU A 77 75.536 -11.216 -7.070 1.00 1.00 C ATOM 1127 OE1 GLU A 77 76.480 -11.869 -6.656 1.00 1.00 O ATOM 1128 OE2 GLU A 77 74.640 -10.787 -6.362 1.00 1.00 O ATOM 0 H GLU A 77 76.307 -8.658 -9.490 1.00 1.00 H new ATOM 0 HA GLU A 77 77.831 -10.015 -7.571 1.00 1.00 H new ATOM 0 HB2 GLU A 77 76.806 -11.025 -10.267 1.00 1.00 H new ATOM 0 HB3 GLU A 77 77.281 -12.046 -8.925 1.00 1.00 H new ATOM 0 HG2 GLU A 77 75.103 -9.904 -8.733 1.00 1.00 H new ATOM 0 HG3 GLU A 77 74.773 -11.594 -9.057 1.00 1.00 H new ATOM 1135 N LEU A 78 79.329 -9.937 -10.526 1.00 1.00 N ATOM 1136 CA LEU A 78 80.672 -10.085 -11.153 1.00 1.00 C ATOM 1137 C LEU A 78 81.487 -8.812 -10.910 1.00 1.00 C ATOM 1138 O LEU A 78 82.688 -8.789 -11.088 1.00 1.00 O ATOM 1139 CB LEU A 78 80.511 -10.313 -12.660 1.00 1.00 C ATOM 1140 CG LEU A 78 80.162 -11.779 -12.920 1.00 1.00 C ATOM 1141 CD1 LEU A 78 78.883 -12.142 -12.164 1.00 1.00 C ATOM 1142 CD2 LEU A 78 79.944 -11.992 -14.420 1.00 1.00 C ATOM 0 H LEU A 78 78.577 -9.682 -11.166 1.00 1.00 H new ATOM 0 HA LEU A 78 81.189 -10.938 -10.713 1.00 1.00 H new ATOM 0 HB2 LEU A 78 79.727 -9.666 -13.055 1.00 1.00 H new ATOM 0 HB3 LEU A 78 81.433 -10.050 -13.179 1.00 1.00 H new ATOM 0 HG LEU A 78 80.979 -12.413 -12.576 1.00 1.00 H new ATOM 0 HD11 LEU A 78 78.635 -13.187 -12.350 1.00 1.00 H new ATOM 0 HD12 LEU A 78 79.036 -11.990 -11.096 1.00 1.00 H new ATOM 0 HD13 LEU A 78 78.065 -11.508 -12.507 1.00 1.00 H new ATOM 0 HD21 LEU A 78 79.695 -13.037 -14.607 1.00 1.00 H new ATOM 0 HD22 LEU A 78 79.127 -11.357 -14.763 1.00 1.00 H new ATOM 0 HD23 LEU A 78 80.855 -11.734 -14.960 1.00 1.00 H new