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 -32:sc= -0.724! USER MOD Single : A 62 THR OG1 : rot 55:sc= 0.254 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot -159:sc= -9.76! USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN :FLIP amide:sc= -1.59! C(o=-3.5!,f=-1.6!) USER MOD Single : A 75 HIS : no HD1:sc= -1.35! C(o=-1.3!,f=-2!) USER MOD Single : A 76 CYS SG : rot -1:sc= -1.73! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 71.239 -6.962 -6.199 1.00 1.00 N ATOM 878 CA GLY A 59 70.370 -6.177 -7.121 1.00 1.00 C ATOM 879 C GLY A 59 69.895 -4.911 -6.407 1.00 1.00 C ATOM 880 O GLY A 59 70.687 -4.113 -5.947 1.00 1.00 O ATOM 0 HA2 GLY A 59 70.921 -5.915 -8.024 1.00 1.00 H new ATOM 0 HA3 GLY A 59 69.514 -6.776 -7.432 1.00 1.00 H new ATOM 884 N CYS A 60 68.607 -4.722 -6.304 1.00 1.00 N ATOM 885 CA CYS A 60 68.085 -3.510 -5.612 1.00 1.00 C ATOM 886 C CYS A 60 66.723 -3.827 -4.991 1.00 1.00 C ATOM 887 O CYS A 60 65.762 -4.101 -5.681 1.00 1.00 O ATOM 888 CB CYS A 60 67.938 -2.366 -6.619 1.00 1.00 C ATOM 889 SG CYS A 60 69.399 -2.309 -7.686 1.00 1.00 S ATOM 0 H CYS A 60 67.895 -5.354 -6.669 1.00 1.00 H new ATOM 0 HA CYS A 60 68.781 -3.211 -4.828 1.00 1.00 H new ATOM 0 HB2 CYS A 60 67.041 -2.510 -7.221 1.00 1.00 H new ATOM 0 HB3 CYS A 60 67.821 -1.418 -6.094 1.00 1.00 H new ATOM 0 HG CYS A 60 70.440 -2.709 -7.018 1.00 1.00 H new ATOM 894 N GLY A 61 66.643 -3.797 -3.690 1.00 1.00 N ATOM 895 CA GLY A 61 65.355 -4.101 -3.006 1.00 1.00 C ATOM 896 C GLY A 61 65.658 -4.683 -1.626 1.00 1.00 C ATOM 897 O GLY A 61 64.954 -4.437 -0.666 1.00 1.00 O ATOM 0 H GLY A 61 67.419 -3.574 -3.067 1.00 1.00 H new ATOM 0 HA2 GLY A 61 64.755 -3.196 -2.911 1.00 1.00 H new ATOM 0 HA3 GLY A 61 64.772 -4.809 -3.595 1.00 1.00 H new ATOM 901 N THR A 62 66.710 -5.449 -1.520 1.00 1.00 N ATOM 902 CA THR A 62 67.075 -6.045 -0.205 1.00 1.00 C ATOM 903 C THR A 62 67.985 -5.074 0.550 1.00 1.00 C ATOM 904 O THR A 62 69.187 -5.243 0.599 1.00 1.00 O ATOM 905 CB THR A 62 67.817 -7.365 -0.433 1.00 1.00 C ATOM 906 OG1 THR A 62 68.835 -7.172 -1.404 1.00 1.00 O ATOM 907 CG2 THR A 62 66.833 -8.427 -0.927 1.00 1.00 C ATOM 0 H THR A 62 67.334 -5.688 -2.291 1.00 1.00 H new ATOM 0 HA THR A 62 66.173 -6.232 0.377 1.00 1.00 H new ATOM 0 HB THR A 62 68.266 -7.697 0.503 1.00 1.00 H new ATOM 0 HG1 THR A 62 69.421 -6.439 -1.122 1.00 1.00 H new ATOM 0 HG21 THR A 62 67.362 -9.366 -1.089 1.00 1.00 H new ATOM 0 HG22 THR A 62 66.052 -8.575 -0.181 1.00 1.00 H new ATOM 0 HG23 THR A 62 66.383 -8.098 -1.864 1.00 1.00 H new ATOM 915 N ASP A 63 67.421 -4.053 1.137 1.00 1.00 N ATOM 916 CA ASP A 63 68.253 -3.068 1.884 1.00 1.00 C ATOM 917 C ASP A 63 68.859 -3.737 3.120 1.00 1.00 C ATOM 918 O ASP A 63 69.345 -3.077 4.016 1.00 1.00 O ATOM 919 CB ASP A 63 67.379 -1.891 2.320 1.00 1.00 C ATOM 920 CG ASP A 63 66.658 -1.312 1.101 1.00 1.00 C ATOM 921 OD1 ASP A 63 66.276 -2.087 0.240 1.00 1.00 O ATOM 922 OD2 ASP A 63 66.499 -0.103 1.051 1.00 1.00 O ATOM 0 H ASP A 63 66.420 -3.859 1.131 1.00 1.00 H new ATOM 0 HA ASP A 63 69.054 -2.709 1.238 1.00 1.00 H new ATOM 0 HB2 ASP A 63 66.653 -2.219 3.063 1.00 1.00 H new ATOM 0 HB3 ASP A 63 67.993 -1.123 2.791 1.00 1.00 H new ATOM 927 N ILE A 64 68.835 -5.043 3.173 1.00 1.00 N ATOM 928 CA ILE A 64 69.410 -5.763 4.348 1.00 1.00 C ATOM 929 C ILE A 64 70.510 -6.710 3.872 1.00 1.00 C ATOM 930 O ILE A 64 71.344 -7.134 4.646 1.00 1.00 O ATOM 931 CB ILE A 64 68.313 -6.580 5.034 1.00 1.00 C ATOM 932 CG1 ILE A 64 67.366 -5.636 5.779 1.00 1.00 C ATOM 933 CG2 ILE A 64 68.947 -7.554 6.029 1.00 1.00 C ATOM 934 CD1 ILE A 64 66.114 -6.402 6.207 1.00 1.00 C ATOM 0 H ILE A 64 68.440 -5.645 2.450 1.00 1.00 H new ATOM 0 HA ILE A 64 69.822 -5.038 5.050 1.00 1.00 H new ATOM 0 HB ILE A 64 67.755 -7.140 4.284 1.00 1.00 H new ATOM 0 HG12 ILE A 64 67.866 -5.218 6.653 1.00 1.00 H new ATOM 0 HG13 ILE A 64 67.091 -4.799 5.138 1.00 1.00 H new ATOM 0 HG21 ILE A 64 68.165 -8.136 6.517 1.00 1.00 H new ATOM 0 HG22 ILE A 64 69.623 -8.226 5.500 1.00 1.00 H new ATOM 0 HG23 ILE A 64 69.506 -6.995 6.780 1.00 1.00 H new ATOM 0 HD11 ILE A 64 65.440 -5.730 6.738 1.00 1.00 H new ATOM 0 HD12 ILE A 64 65.611 -6.799 5.325 1.00 1.00 H new ATOM 0 HD13 ILE A 64 66.397 -7.224 6.864 1.00 1.00 H new ATOM 946 N THR A 65 70.504 -7.052 2.609 1.00 1.00 N ATOM 947 CA THR A 65 71.534 -7.988 2.064 1.00 1.00 C ATOM 948 C THR A 65 71.939 -8.995 3.145 1.00 1.00 C ATOM 949 O THR A 65 73.074 -9.417 3.229 1.00 1.00 O ATOM 950 CB THR A 65 72.755 -7.190 1.562 1.00 1.00 C ATOM 951 OG1 THR A 65 73.386 -7.906 0.510 1.00 1.00 O ATOM 952 CG2 THR A 65 73.744 -6.991 2.712 1.00 1.00 C ATOM 0 H THR A 65 69.823 -6.720 1.926 1.00 1.00 H new ATOM 0 HA THR A 65 71.118 -8.539 1.220 1.00 1.00 H new ATOM 0 HB THR A 65 72.428 -6.217 1.195 1.00 1.00 H new ATOM 0 HG1 THR A 65 74.161 -7.400 0.189 1.00 1.00 H new ATOM 0 HG21 THR A 65 74.606 -6.427 2.357 1.00 1.00 H new ATOM 0 HG22 THR A 65 73.258 -6.442 3.519 1.00 1.00 H new ATOM 0 HG23 THR A 65 74.073 -7.962 3.081 1.00 1.00 H new ATOM 960 N VAL A 66 71.003 -9.380 3.971 1.00 1.00 N ATOM 961 CA VAL A 66 71.299 -10.355 5.058 1.00 1.00 C ATOM 962 C VAL A 66 72.214 -9.700 6.096 1.00 1.00 C ATOM 963 O VAL A 66 72.026 -9.857 7.286 1.00 1.00 O ATOM 964 CB VAL A 66 71.984 -11.601 4.479 1.00 1.00 C ATOM 965 CG1 VAL A 66 71.832 -12.769 5.456 1.00 1.00 C ATOM 966 CG2 VAL A 66 71.331 -11.966 3.144 1.00 1.00 C ATOM 0 H VAL A 66 70.036 -9.056 3.938 1.00 1.00 H new ATOM 0 HA VAL A 66 70.364 -10.654 5.532 1.00 1.00 H new ATOM 0 HB VAL A 66 73.043 -11.394 4.323 1.00 1.00 H new ATOM 0 HG11 VAL A 66 72.318 -13.653 5.044 1.00 1.00 H new ATOM 0 HG12 VAL A 66 72.295 -12.510 6.408 1.00 1.00 H new ATOM 0 HG13 VAL A 66 70.774 -12.977 5.613 1.00 1.00 H new ATOM 0 HG21 VAL A 66 71.816 -12.851 2.731 1.00 1.00 H new ATOM 0 HG22 VAL A 66 70.272 -12.173 3.301 1.00 1.00 H new ATOM 0 HG23 VAL A 66 71.439 -11.135 2.447 1.00 1.00 H new ATOM 976 N ILE A 67 73.206 -8.969 5.658 1.00 1.00 N ATOM 977 CA ILE A 67 74.134 -8.306 6.623 1.00 1.00 C ATOM 978 C ILE A 67 74.413 -6.866 6.180 1.00 1.00 C ATOM 979 O ILE A 67 75.266 -6.619 5.350 1.00 1.00 O ATOM 980 CB ILE A 67 75.447 -9.090 6.687 1.00 1.00 C ATOM 981 CG1 ILE A 67 75.146 -10.565 6.963 1.00 1.00 C ATOM 982 CG2 ILE A 67 76.322 -8.531 7.810 1.00 1.00 C ATOM 983 CD1 ILE A 67 76.439 -11.288 7.345 1.00 1.00 C ATOM 0 H ILE A 67 73.414 -8.802 4.673 1.00 1.00 H new ATOM 0 HA ILE A 67 73.671 -8.288 7.610 1.00 1.00 H new ATOM 0 HB ILE A 67 75.972 -8.996 5.737 1.00 1.00 H new ATOM 0 HG12 ILE A 67 74.416 -10.654 7.768 1.00 1.00 H new ATOM 0 HG13 ILE A 67 74.705 -11.028 6.080 1.00 1.00 H new ATOM 0 HG21 ILE A 67 77.257 -9.090 7.855 1.00 1.00 H new ATOM 0 HG22 ILE A 67 76.536 -7.480 7.615 1.00 1.00 H new ATOM 0 HG23 ILE A 67 75.797 -8.624 8.761 1.00 1.00 H new ATOM 0 HD11 ILE A 67 76.224 -12.338 7.541 1.00 1.00 H new ATOM 0 HD12 ILE A 67 77.154 -11.211 6.526 1.00 1.00 H new ATOM 0 HD13 ILE A 67 76.861 -10.830 8.240 1.00 1.00 H new ATOM 995 N CYS A 68 73.713 -5.915 6.741 1.00 1.00 N ATOM 996 CA CYS A 68 73.945 -4.487 6.374 1.00 1.00 C ATOM 997 C CYS A 68 74.404 -3.722 7.618 1.00 1.00 C ATOM 998 O CYS A 68 74.134 -4.126 8.731 1.00 1.00 O ATOM 999 CB CYS A 68 72.643 -3.874 5.849 1.00 1.00 C ATOM 1000 SG CYS A 68 72.330 -4.465 4.167 1.00 1.00 S ATOM 0 H CYS A 68 72.987 -6.067 7.441 1.00 1.00 H new ATOM 0 HA CYS A 68 74.709 -4.425 5.599 1.00 1.00 H new ATOM 0 HB2 CYS A 68 71.813 -4.145 6.501 1.00 1.00 H new ATOM 0 HB3 CYS A 68 72.712 -2.786 5.856 1.00 1.00 H new ATOM 0 HG CYS A 68 71.517 -3.649 3.565 1.00 1.00 H new ATOM 1005 N PRO A 69 75.098 -2.626 7.438 1.00 1.00 N ATOM 1006 CA PRO A 69 75.601 -1.798 8.560 1.00 1.00 C ATOM 1007 C PRO A 69 74.699 -1.873 9.797 1.00 1.00 C ATOM 1008 O PRO A 69 75.161 -1.805 10.918 1.00 1.00 O ATOM 1009 CB PRO A 69 75.603 -0.387 7.967 1.00 1.00 C ATOM 1010 CG PRO A 69 75.768 -0.566 6.487 1.00 1.00 C ATOM 1011 CD PRO A 69 75.474 -2.035 6.148 1.00 1.00 C ATOM 0 HA PRO A 69 76.577 -2.129 8.915 1.00 1.00 H new ATOM 0 HB2 PRO A 69 74.674 0.135 8.197 1.00 1.00 H new ATOM 0 HB3 PRO A 69 76.415 0.210 8.382 1.00 1.00 H new ATOM 0 HG2 PRO A 69 75.089 0.093 5.946 1.00 1.00 H new ATOM 0 HG3 PRO A 69 76.780 -0.300 6.182 1.00 1.00 H new ATOM 0 HD2 PRO A 69 74.669 -2.123 5.418 1.00 1.00 H new ATOM 0 HD3 PRO A 69 76.347 -2.529 5.721 1.00 1.00 H new ATOM 1019 N TRP A 70 73.418 -2.015 9.601 1.00 1.00 N ATOM 1020 CA TRP A 70 72.493 -2.095 10.765 1.00 1.00 C ATOM 1021 C TRP A 70 72.656 -3.451 11.460 1.00 1.00 C ATOM 1022 O TRP A 70 71.824 -3.858 12.245 1.00 1.00 O ATOM 1023 CB TRP A 70 71.049 -1.938 10.278 1.00 1.00 C ATOM 1024 CG TRP A 70 71.004 -0.935 9.170 1.00 1.00 C ATOM 1025 CD1 TRP A 70 71.869 0.094 9.019 1.00 1.00 C ATOM 1026 CD2 TRP A 70 70.064 -0.846 8.060 1.00 1.00 C ATOM 1027 NE1 TRP A 70 71.521 0.809 7.888 1.00 1.00 N ATOM 1028 CE2 TRP A 70 70.415 0.270 7.262 1.00 1.00 C ATOM 1029 CE3 TRP A 70 68.953 -1.616 7.672 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 69.687 0.608 6.118 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 68.220 -1.279 6.524 1.00 1.00 C ATOM 1032 CH2 TRP A 70 68.585 -0.170 5.748 1.00 1.00 C ATOM 0 H TRP A 70 72.972 -2.079 8.686 1.00 1.00 H new ATOM 0 HA TRP A 70 72.728 -1.299 11.471 1.00 1.00 H new ATOM 0 HB2 TRP A 70 70.665 -2.897 9.931 1.00 1.00 H new ATOM 0 HB3 TRP A 70 70.409 -1.617 11.100 1.00 1.00 H new ATOM 0 HD1 TRP A 70 72.697 0.320 9.675 1.00 1.00 H new ATOM 0 HE1 TRP A 70 72.021 1.634 7.557 1.00 1.00 H new ATOM 0 HE3 TRP A 70 68.662 -2.473 8.262 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 69.973 1.463 5.524 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 67.369 -1.878 6.236 1.00 1.00 H new ATOM 0 HH2 TRP A 70 68.016 0.083 4.866 1.00 1.00 H new ATOM 1043 N GLU A 71 73.722 -4.154 11.177 1.00 1.00 N ATOM 1044 CA GLU A 71 73.933 -5.485 11.822 1.00 1.00 C ATOM 1045 C GLU A 71 75.427 -5.704 12.085 1.00 1.00 C ATOM 1046 O GLU A 71 75.887 -5.626 13.206 1.00 1.00 O ATOM 1047 CB GLU A 71 73.415 -6.591 10.896 1.00 1.00 C ATOM 1048 CG GLU A 71 71.886 -6.628 10.946 1.00 1.00 C ATOM 1049 CD GLU A 71 71.432 -7.136 12.315 1.00 1.00 C ATOM 1050 OE1 GLU A 71 72.260 -7.677 13.029 1.00 1.00 O ATOM 1051 OE2 GLU A 71 70.263 -6.976 12.627 1.00 1.00 O ATOM 0 H GLU A 71 74.454 -3.865 10.529 1.00 1.00 H new ATOM 0 HA GLU A 71 73.391 -5.514 12.767 1.00 1.00 H new ATOM 0 HB2 GLU A 71 73.751 -6.411 9.875 1.00 1.00 H new ATOM 0 HB3 GLU A 71 73.822 -7.555 11.201 1.00 1.00 H new ATOM 0 HG2 GLU A 71 71.481 -5.632 10.763 1.00 1.00 H new ATOM 0 HG3 GLU A 71 71.502 -7.277 10.160 1.00 1.00 H new ATOM 1058 N ALA A 72 76.186 -5.989 11.060 1.00 1.00 N ATOM 1059 CA ALA A 72 77.647 -6.225 11.254 1.00 1.00 C ATOM 1060 C ALA A 72 78.371 -4.890 11.442 1.00 1.00 C ATOM 1061 O ALA A 72 78.697 -4.501 12.546 1.00 1.00 O ATOM 1062 CB ALA A 72 78.213 -6.942 10.027 1.00 1.00 C ATOM 0 H ALA A 72 75.858 -6.069 10.098 1.00 1.00 H new ATOM 0 HA ALA A 72 77.796 -6.841 12.141 1.00 1.00 H new ATOM 0 HB1 ALA A 72 79.280 -7.115 10.167 1.00 1.00 H new ATOM 0 HB2 ALA A 72 77.704 -7.897 9.897 1.00 1.00 H new ATOM 0 HB3 ALA A 72 78.059 -6.325 9.142 1.00 1.00 H new ATOM 1068 N CYS A 73 78.627 -4.184 10.374 1.00 1.00 N ATOM 1069 CA CYS A 73 79.332 -2.877 10.495 1.00 1.00 C ATOM 1070 C CYS A 73 78.650 -2.033 11.575 1.00 1.00 C ATOM 1071 O CYS A 73 79.174 -1.031 12.018 1.00 1.00 O ATOM 1072 CB CYS A 73 79.272 -2.143 9.150 1.00 1.00 C ATOM 1073 SG CYS A 73 80.947 -1.700 8.627 1.00 1.00 S ATOM 0 H CYS A 73 78.378 -4.456 9.423 1.00 1.00 H new ATOM 0 HA CYS A 73 80.374 -3.043 10.770 1.00 1.00 H new ATOM 0 HB2 CYS A 73 78.801 -2.777 8.399 1.00 1.00 H new ATOM 0 HB3 CYS A 73 78.659 -1.246 9.240 1.00 1.00 H new ATOM 0 HG CYS A 73 80.895 -1.080 7.486 1.00 1.00 H new ATOM 1078 N ASN A 74 77.485 -2.437 12.000 1.00 1.00 N ATOM 1079 CA ASN A 74 76.765 -1.668 13.052 1.00 1.00 C ATOM 1080 C ASN A 74 76.554 -0.228 12.582 1.00 1.00 C ATOM 1081 O ASN A 74 76.490 0.049 11.400 1.00 1.00 O ATOM 1082 CB ASN A 74 77.590 -1.671 14.342 1.00 1.00 C ATOM 1083 CG ASN A 74 76.691 -1.302 15.523 1.00 1.00 C ATOM 1084 OD1 ASN A 74 76.924 -0.202 16.186 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 75.767 -2.021 15.847 1.00 1.00 N flip ATOM 0 H ASN A 74 77.000 -3.269 11.663 1.00 1.00 H new ATOM 0 HA ASN A 74 75.796 -2.131 13.240 1.00 1.00 H new ATOM 0 HB2 ASN A 74 78.032 -2.654 14.501 1.00 1.00 H new ATOM 0 HB3 ASN A 74 78.413 -0.961 14.262 1.00 1.00 H new ATOM 0 HD21 ASN A 74 75.584 -2.881 15.330 1.00 1.00 H new ATOM 0 HD22 ASN A 74 75.174 -1.765 16.636 1.00 1.00 H new ATOM 1092 N HIS A 75 76.440 0.690 13.500 1.00 1.00 N ATOM 1093 CA HIS A 75 76.226 2.112 13.114 1.00 1.00 C ATOM 1094 C HIS A 75 77.471 2.653 12.407 1.00 1.00 C ATOM 1095 O HIS A 75 77.552 3.823 12.093 1.00 1.00 O ATOM 1096 CB HIS A 75 75.954 2.941 14.371 1.00 1.00 C ATOM 1097 CG HIS A 75 75.852 4.395 14.001 1.00 1.00 C ATOM 1098 ND1 HIS A 75 75.217 4.821 12.844 1.00 1.00 N ATOM 1099 CD2 HIS A 75 76.300 5.535 14.626 1.00 1.00 C ATOM 1100 CE1 HIS A 75 75.298 6.163 12.806 1.00 1.00 C ATOM 1101 NE2 HIS A 75 75.947 6.646 13.867 1.00 1.00 N ATOM 0 H HIS A 75 76.486 0.516 14.504 1.00 1.00 H new ATOM 0 HA HIS A 75 75.374 2.177 12.437 1.00 1.00 H new ATOM 0 HB2 HIS A 75 75.030 2.610 14.845 1.00 1.00 H new ATOM 0 HB3 HIS A 75 76.754 2.795 15.096 1.00 1.00 H new ATOM 0 HD2 HIS A 75 76.841 5.563 15.560 1.00 1.00 H new ATOM 0 HE1 HIS A 75 74.889 6.774 12.015 1.00 1.00 H new ATOM 0 HE2 HIS A 75 76.143 7.625 14.077 1.00 1.00 H new ATOM 1110 N CYS A 76 78.445 1.816 12.157 1.00 1.00 N ATOM 1111 CA CYS A 76 79.678 2.290 11.476 1.00 1.00 C ATOM 1112 C CYS A 76 80.487 3.155 12.441 1.00 1.00 C ATOM 1113 O CYS A 76 79.982 3.640 13.434 1.00 1.00 O ATOM 1114 CB CYS A 76 79.302 3.109 10.237 1.00 1.00 C ATOM 1115 SG CYS A 76 77.809 2.415 9.485 1.00 1.00 S ATOM 0 H CYS A 76 78.436 0.825 12.397 1.00 1.00 H new ATOM 0 HA CYS A 76 80.276 1.433 11.168 1.00 1.00 H new ATOM 0 HB2 CYS A 76 79.133 4.150 10.513 1.00 1.00 H new ATOM 0 HB3 CYS A 76 80.122 3.099 9.519 1.00 1.00 H new ATOM 0 HG CYS A 76 77.430 1.370 10.158 1.00 1.00 H new ATOM 1120 N GLU A 77 81.737 3.340 12.155 1.00 1.00 N ATOM 1121 CA GLU A 77 82.596 4.165 13.051 1.00 1.00 C ATOM 1122 C GLU A 77 81.896 5.501 13.330 1.00 1.00 C ATOM 1123 O GLU A 77 81.113 5.982 12.537 1.00 1.00 O ATOM 1124 CB GLU A 77 83.950 4.413 12.366 1.00 1.00 C ATOM 1125 CG GLU A 77 85.080 3.919 13.271 1.00 1.00 C ATOM 1126 CD GLU A 77 85.169 4.811 14.511 1.00 1.00 C ATOM 1127 OE1 GLU A 77 85.671 5.917 14.386 1.00 1.00 O ATOM 1128 OE2 GLU A 77 84.735 4.374 15.563 1.00 1.00 O ATOM 0 H GLU A 77 82.209 2.956 11.336 1.00 1.00 H new ATOM 0 HA GLU A 77 82.762 3.643 13.994 1.00 1.00 H new ATOM 0 HB2 GLU A 77 83.985 3.895 11.408 1.00 1.00 H new ATOM 0 HB3 GLU A 77 84.075 5.476 12.158 1.00 1.00 H new ATOM 0 HG2 GLU A 77 84.898 2.885 13.566 1.00 1.00 H new ATOM 0 HG3 GLU A 77 86.026 3.935 12.730 1.00 1.00 H new ATOM 1135 N LEU A 78 82.168 6.090 14.464 1.00 1.00 N ATOM 1136 CA LEU A 78 81.520 7.386 14.825 1.00 1.00 C ATOM 1137 C LEU A 78 81.435 8.309 13.605 1.00 1.00 C ATOM 1138 O LEU A 78 80.487 9.053 13.453 1.00 1.00 O ATOM 1139 CB LEU A 78 82.336 8.067 15.925 1.00 1.00 C ATOM 1140 CG LEU A 78 83.722 8.430 15.389 1.00 1.00 C ATOM 1141 CD1 LEU A 78 83.735 9.897 14.956 1.00 1.00 C ATOM 1142 CD2 LEU A 78 84.765 8.215 16.488 1.00 1.00 C ATOM 0 H LEU A 78 82.817 5.726 15.162 1.00 1.00 H new ATOM 0 HA LEU A 78 80.508 7.187 15.179 1.00 1.00 H new ATOM 0 HB2 LEU A 78 81.822 8.964 16.270 1.00 1.00 H new ATOM 0 HB3 LEU A 78 82.430 7.404 16.785 1.00 1.00 H new ATOM 0 HG LEU A 78 83.957 7.797 14.533 1.00 1.00 H new ATOM 0 HD11 LEU A 78 84.723 10.155 14.574 1.00 1.00 H new ATOM 0 HD12 LEU A 78 82.992 10.052 14.174 1.00 1.00 H new ATOM 0 HD13 LEU A 78 83.500 10.531 15.811 1.00 1.00 H new ATOM 0 HD21 LEU A 78 85.753 8.473 16.107 1.00 1.00 H new ATOM 0 HD22 LEU A 78 84.529 8.848 17.343 1.00 1.00 H new ATOM 0 HD23 LEU A 78 84.757 7.170 16.798 1.00 1.00 H new