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 Set 1.1: A 62 THR OG1 : rot -16:sc= 1.32 USER MOD Set 1.2: A 68 CYS SG : rot -58:sc= -0.0264 USER MOD Single : A 60 CYS SG : rot 180:sc= 0.0297 USER MOD Single : A 65 THR OG1 : rot -61:sc= 0.823 USER MOD Single : A 73 CYS SG : rot 180:sc= 0.0084 USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 HIS : no HD1:sc= -0.351 K(o=-0.35,f=-1.3) USER MOD Single : A 76 CYS SG : rot 6:sc= -0.152 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 80.435 11.524 -7.888 1.00 1.00 N ATOM 878 CA GLY A 59 81.273 10.672 -8.781 1.00 1.00 C ATOM 879 C GLY A 59 82.035 9.641 -7.945 1.00 1.00 C ATOM 880 O GLY A 59 82.218 9.803 -6.755 1.00 1.00 O ATOM 0 HA2 GLY A 59 80.643 10.167 -9.513 1.00 1.00 H new ATOM 0 HA3 GLY A 59 81.975 11.293 -9.338 1.00 1.00 H new ATOM 884 N CYS A 60 82.484 8.581 -8.562 1.00 1.00 N ATOM 885 CA CYS A 60 83.237 7.538 -7.810 1.00 1.00 C ATOM 886 C CYS A 60 84.258 6.879 -8.740 1.00 1.00 C ATOM 887 O CYS A 60 85.447 7.109 -8.636 1.00 1.00 O ATOM 888 CB CYS A 60 82.261 6.480 -7.281 1.00 1.00 C ATOM 889 SG CYS A 60 80.721 6.552 -8.230 1.00 1.00 S ATOM 0 H CYS A 60 82.361 8.393 -9.557 1.00 1.00 H new ATOM 0 HA CYS A 60 83.757 7.999 -6.970 1.00 1.00 H new ATOM 0 HB2 CYS A 60 82.705 5.488 -7.362 1.00 1.00 H new ATOM 0 HB3 CYS A 60 82.058 6.653 -6.224 1.00 1.00 H new ATOM 0 HG CYS A 60 79.894 5.654 -7.784 1.00 1.00 H new ATOM 894 N GLY A 61 83.804 6.063 -9.649 1.00 1.00 N ATOM 895 CA GLY A 61 84.747 5.390 -10.589 1.00 1.00 C ATOM 896 C GLY A 61 84.144 4.063 -11.053 1.00 1.00 C ATOM 897 O GLY A 61 83.405 4.010 -12.016 1.00 1.00 O ATOM 0 H GLY A 61 82.820 5.832 -9.783 1.00 1.00 H new ATOM 0 HA2 GLY A 61 84.942 6.033 -11.447 1.00 1.00 H new ATOM 0 HA3 GLY A 61 85.704 5.215 -10.098 1.00 1.00 H new ATOM 901 N THR A 62 84.455 2.991 -10.374 1.00 1.00 N ATOM 902 CA THR A 62 83.901 1.663 -10.769 1.00 1.00 C ATOM 903 C THR A 62 82.422 1.805 -11.124 1.00 1.00 C ATOM 904 O THR A 62 81.575 1.900 -10.260 1.00 1.00 O ATOM 905 CB THR A 62 84.052 0.681 -9.602 1.00 1.00 C ATOM 906 OG1 THR A 62 82.925 0.791 -8.745 1.00 1.00 O ATOM 907 CG2 THR A 62 85.325 1.007 -8.819 1.00 1.00 C ATOM 0 H THR A 62 85.070 2.978 -9.561 1.00 1.00 H new ATOM 0 HA THR A 62 84.445 1.289 -11.636 1.00 1.00 H new ATOM 0 HB THR A 62 84.117 -0.336 -9.989 1.00 1.00 H new ATOM 0 HG1 THR A 62 82.448 1.626 -8.937 1.00 1.00 H new ATOM 0 HG21 THR A 62 85.431 0.308 -7.989 1.00 1.00 H new ATOM 0 HG22 THR A 62 86.189 0.922 -9.478 1.00 1.00 H new ATOM 0 HG23 THR A 62 85.263 2.024 -8.431 1.00 1.00 H new ATOM 915 N ASP A 63 82.104 1.809 -12.391 1.00 1.00 N ATOM 916 CA ASP A 63 80.677 1.925 -12.794 1.00 1.00 C ATOM 917 C ASP A 63 79.959 0.654 -12.352 1.00 1.00 C ATOM 918 O ASP A 63 79.468 -0.108 -13.160 1.00 1.00 O ATOM 919 CB ASP A 63 80.578 2.070 -14.315 1.00 1.00 C ATOM 920 CG ASP A 63 81.305 3.342 -14.755 1.00 1.00 C ATOM 921 OD1 ASP A 63 81.771 4.064 -13.889 1.00 1.00 O ATOM 922 OD2 ASP A 63 81.384 3.573 -15.950 1.00 1.00 O ATOM 0 H ASP A 63 82.770 1.737 -13.160 1.00 1.00 H new ATOM 0 HA ASP A 63 80.222 2.800 -12.330 1.00 1.00 H new ATOM 0 HB2 ASP A 63 81.017 1.200 -14.803 1.00 1.00 H new ATOM 0 HB3 ASP A 63 79.532 2.112 -14.620 1.00 1.00 H new ATOM 927 N ILE A 64 79.923 0.416 -11.066 1.00 1.00 N ATOM 928 CA ILE A 64 79.271 -0.811 -10.527 1.00 1.00 C ATOM 929 C ILE A 64 79.450 -1.968 -11.501 1.00 1.00 C ATOM 930 O ILE A 64 78.550 -2.327 -12.231 1.00 1.00 O ATOM 931 CB ILE A 64 77.779 -0.559 -10.272 1.00 1.00 C ATOM 932 CG1 ILE A 64 77.058 -1.899 -10.104 1.00 1.00 C ATOM 933 CG2 ILE A 64 77.178 0.197 -11.459 1.00 1.00 C ATOM 934 CD1 ILE A 64 75.741 -1.680 -9.357 1.00 1.00 C ATOM 0 H ILE A 64 80.324 1.030 -10.358 1.00 1.00 H new ATOM 0 HA ILE A 64 79.744 -1.069 -9.580 1.00 1.00 H new ATOM 0 HB ILE A 64 77.661 0.035 -9.366 1.00 1.00 H new ATOM 0 HG12 ILE A 64 76.865 -2.345 -11.080 1.00 1.00 H new ATOM 0 HG13 ILE A 64 77.689 -2.597 -9.554 1.00 1.00 H new ATOM 0 HG21 ILE A 64 76.118 0.376 -11.278 1.00 1.00 H new ATOM 0 HG22 ILE A 64 77.691 1.151 -11.580 1.00 1.00 H new ATOM 0 HG23 ILE A 64 77.296 -0.396 -12.366 1.00 1.00 H new ATOM 0 HD11 ILE A 64 75.228 -2.634 -9.237 1.00 1.00 H new ATOM 0 HD12 ILE A 64 75.946 -1.253 -8.375 1.00 1.00 H new ATOM 0 HD13 ILE A 64 75.110 -0.997 -9.925 1.00 1.00 H new ATOM 946 N THR A 65 80.601 -2.572 -11.507 1.00 1.00 N ATOM 947 CA THR A 65 80.804 -3.725 -12.411 1.00 1.00 C ATOM 948 C THR A 65 79.979 -4.875 -11.843 1.00 1.00 C ATOM 949 O THR A 65 80.462 -5.973 -11.652 1.00 1.00 O ATOM 950 CB THR A 65 82.287 -4.110 -12.457 1.00 1.00 C ATOM 951 OG1 THR A 65 82.443 -5.293 -13.227 1.00 1.00 O ATOM 952 CG2 THR A 65 82.798 -4.353 -11.036 1.00 1.00 C ATOM 0 H THR A 65 81.402 -2.318 -10.929 1.00 1.00 H new ATOM 0 HA THR A 65 80.495 -3.484 -13.428 1.00 1.00 H new ATOM 0 HB THR A 65 82.859 -3.301 -12.912 1.00 1.00 H new ATOM 0 HG1 THR A 65 81.942 -6.024 -12.809 1.00 1.00 H new ATOM 0 HG21 THR A 65 83.853 -4.627 -11.070 1.00 1.00 H new ATOM 0 HG22 THR A 65 82.678 -3.444 -10.446 1.00 1.00 H new ATOM 0 HG23 THR A 65 82.228 -5.161 -10.578 1.00 1.00 H new ATOM 960 N VAL A 66 78.733 -4.603 -11.542 1.00 1.00 N ATOM 961 CA VAL A 66 77.844 -5.639 -10.952 1.00 1.00 C ATOM 962 C VAL A 66 78.209 -5.803 -9.475 1.00 1.00 C ATOM 963 O VAL A 66 77.368 -6.056 -8.636 1.00 1.00 O ATOM 964 CB VAL A 66 78.023 -6.970 -11.696 1.00 1.00 C ATOM 965 CG1 VAL A 66 76.764 -7.822 -11.529 1.00 1.00 C ATOM 966 CG2 VAL A 66 78.257 -6.694 -13.183 1.00 1.00 C ATOM 0 H VAL A 66 78.293 -3.694 -11.684 1.00 1.00 H new ATOM 0 HA VAL A 66 76.801 -5.335 -11.044 1.00 1.00 H new ATOM 0 HB VAL A 66 78.880 -7.504 -11.285 1.00 1.00 H new ATOM 0 HG11 VAL A 66 76.891 -8.767 -12.057 1.00 1.00 H new ATOM 0 HG12 VAL A 66 76.595 -8.018 -10.470 1.00 1.00 H new ATOM 0 HG13 VAL A 66 75.907 -7.289 -11.940 1.00 1.00 H new ATOM 0 HG21 VAL A 66 78.384 -7.638 -13.713 1.00 1.00 H new ATOM 0 HG22 VAL A 66 77.400 -6.160 -13.593 1.00 1.00 H new ATOM 0 HG23 VAL A 66 79.154 -6.087 -13.304 1.00 1.00 H new ATOM 976 N ILE A 67 79.466 -5.644 -9.159 1.00 1.00 N ATOM 977 CA ILE A 67 79.920 -5.767 -7.743 1.00 1.00 C ATOM 978 C ILE A 67 80.945 -4.667 -7.447 1.00 1.00 C ATOM 979 O ILE A 67 82.068 -4.723 -7.907 1.00 1.00 O ATOM 980 CB ILE A 67 80.559 -7.141 -7.526 1.00 1.00 C ATOM 981 CG1 ILE A 67 79.493 -8.228 -7.680 1.00 1.00 C ATOM 982 CG2 ILE A 67 81.156 -7.211 -6.119 1.00 1.00 C ATOM 983 CD1 ILE A 67 80.155 -9.606 -7.621 1.00 1.00 C ATOM 0 H ILE A 67 80.206 -5.432 -9.829 1.00 1.00 H new ATOM 0 HA ILE A 67 79.067 -5.661 -7.073 1.00 1.00 H new ATOM 0 HB ILE A 67 81.347 -7.295 -8.263 1.00 1.00 H new ATOM 0 HG12 ILE A 67 78.749 -8.137 -6.889 1.00 1.00 H new ATOM 0 HG13 ILE A 67 78.968 -8.106 -8.627 1.00 1.00 H new ATOM 0 HG21 ILE A 67 81.611 -8.190 -5.965 1.00 1.00 H new ATOM 0 HG22 ILE A 67 81.915 -6.436 -6.007 1.00 1.00 H new ATOM 0 HG23 ILE A 67 80.368 -7.057 -5.381 1.00 1.00 H new ATOM 0 HD11 ILE A 67 79.395 -10.380 -7.731 1.00 1.00 H new ATOM 0 HD12 ILE A 67 80.883 -9.695 -8.428 1.00 1.00 H new ATOM 0 HD13 ILE A 67 80.660 -9.726 -6.662 1.00 1.00 H new ATOM 995 N CYS A 68 80.582 -3.672 -6.687 1.00 1.00 N ATOM 996 CA CYS A 68 81.559 -2.588 -6.379 1.00 1.00 C ATOM 997 C CYS A 68 82.604 -3.114 -5.386 1.00 1.00 C ATOM 998 O CYS A 68 82.268 -3.588 -4.319 1.00 1.00 O ATOM 999 CB CYS A 68 80.820 -1.394 -5.769 1.00 1.00 C ATOM 1000 SG CYS A 68 80.345 -0.244 -7.083 1.00 1.00 S ATOM 0 H CYS A 68 79.659 -3.561 -6.268 1.00 1.00 H new ATOM 0 HA CYS A 68 82.058 -2.272 -7.295 1.00 1.00 H new ATOM 0 HB2 CYS A 68 79.935 -1.736 -5.233 1.00 1.00 H new ATOM 0 HB3 CYS A 68 81.458 -0.890 -5.043 1.00 1.00 H new ATOM 0 HG CYS A 68 81.407 0.147 -7.722 1.00 1.00 H new ATOM 1005 N PRO A 69 83.871 -3.045 -5.731 1.00 1.00 N ATOM 1006 CA PRO A 69 84.972 -3.535 -4.849 1.00 1.00 C ATOM 1007 C PRO A 69 84.793 -3.132 -3.378 1.00 1.00 C ATOM 1008 O PRO A 69 84.478 -3.950 -2.538 1.00 1.00 O ATOM 1009 CB PRO A 69 86.221 -2.877 -5.438 1.00 1.00 C ATOM 1010 CG PRO A 69 85.909 -2.689 -6.886 1.00 1.00 C ATOM 1011 CD PRO A 69 84.392 -2.495 -6.993 1.00 1.00 C ATOM 0 HA PRO A 69 85.012 -4.624 -4.830 1.00 1.00 H new ATOM 0 HB2 PRO A 69 86.432 -1.924 -4.952 1.00 1.00 H new ATOM 0 HB3 PRO A 69 87.101 -3.506 -5.302 1.00 1.00 H new ATOM 0 HG2 PRO A 69 86.438 -1.824 -7.286 1.00 1.00 H new ATOM 0 HG3 PRO A 69 86.229 -3.555 -7.466 1.00 1.00 H new ATOM 0 HD2 PRO A 69 84.132 -1.443 -7.107 1.00 1.00 H new ATOM 0 HD3 PRO A 69 83.983 -3.020 -7.856 1.00 1.00 H new ATOM 1019 N TRP A 70 85.013 -1.885 -3.059 1.00 1.00 N ATOM 1020 CA TRP A 70 84.877 -1.441 -1.643 1.00 1.00 C ATOM 1021 C TRP A 70 83.403 -1.469 -1.218 1.00 1.00 C ATOM 1022 O TRP A 70 82.910 -0.559 -0.582 1.00 1.00 O ATOM 1023 CB TRP A 70 85.459 -0.025 -1.494 1.00 1.00 C ATOM 1024 CG TRP A 70 84.414 0.989 -1.831 1.00 1.00 C ATOM 1025 CD1 TRP A 70 83.805 1.803 -0.938 1.00 1.00 C ATOM 1026 CD2 TRP A 70 83.845 1.313 -3.133 1.00 1.00 C ATOM 1027 NE1 TRP A 70 82.899 2.605 -1.607 1.00 1.00 N ATOM 1028 CE2 TRP A 70 82.886 2.341 -2.962 1.00 1.00 C ATOM 1029 CE3 TRP A 70 84.064 0.820 -4.431 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 82.171 2.861 -4.044 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 83.348 1.340 -5.520 1.00 1.00 C ATOM 1032 CH2 TRP A 70 82.404 2.358 -5.328 1.00 1.00 C ATOM 0 H TRP A 70 85.281 -1.155 -3.719 1.00 1.00 H new ATOM 0 HA TRP A 70 85.429 -2.121 -0.995 1.00 1.00 H new ATOM 0 HB2 TRP A 70 85.812 0.128 -0.474 1.00 1.00 H new ATOM 0 HB3 TRP A 70 86.321 0.095 -2.151 1.00 1.00 H new ATOM 0 HD1 TRP A 70 83.996 1.823 0.125 1.00 1.00 H new ATOM 0 HE1 TRP A 70 82.312 3.306 -1.155 1.00 1.00 H new ATOM 0 HE3 TRP A 70 84.789 0.035 -4.591 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 81.444 3.645 -3.890 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 83.526 0.953 -6.513 1.00 1.00 H new ATOM 0 HH2 TRP A 70 81.857 2.754 -6.171 1.00 1.00 H new ATOM 1043 N GLU A 71 82.698 -2.517 -1.552 1.00 1.00 N ATOM 1044 CA GLU A 71 81.262 -2.610 -1.156 1.00 1.00 C ATOM 1045 C GLU A 71 80.931 -4.058 -0.787 1.00 1.00 C ATOM 1046 O GLU A 71 79.846 -4.360 -0.333 1.00 1.00 O ATOM 1047 CB GLU A 71 80.377 -2.161 -2.324 1.00 1.00 C ATOM 1048 CG GLU A 71 78.934 -1.996 -1.843 1.00 1.00 C ATOM 1049 CD GLU A 71 78.190 -3.324 -1.991 1.00 1.00 C ATOM 1050 OE1 GLU A 71 78.360 -3.964 -3.016 1.00 1.00 O ATOM 1051 OE2 GLU A 71 77.464 -3.679 -1.078 1.00 1.00 O ATOM 0 H GLU A 71 83.054 -3.313 -2.082 1.00 1.00 H new ATOM 0 HA GLU A 71 81.078 -1.965 -0.297 1.00 1.00 H new ATOM 0 HB2 GLU A 71 80.745 -1.219 -2.731 1.00 1.00 H new ATOM 0 HB3 GLU A 71 80.421 -2.895 -3.129 1.00 1.00 H new ATOM 0 HG2 GLU A 71 78.921 -1.674 -0.802 1.00 1.00 H new ATOM 0 HG3 GLU A 71 78.433 -1.220 -2.422 1.00 1.00 H new ATOM 1058 N ALA A 72 81.860 -4.956 -0.971 1.00 1.00 N ATOM 1059 CA ALA A 72 81.595 -6.382 -0.625 1.00 1.00 C ATOM 1060 C ALA A 72 81.488 -6.528 0.893 1.00 1.00 C ATOM 1061 O ALA A 72 81.813 -7.558 1.449 1.00 1.00 O ATOM 1062 CB ALA A 72 82.742 -7.255 -1.134 1.00 1.00 C ATOM 0 H ALA A 72 82.789 -4.765 -1.345 1.00 1.00 H new ATOM 0 HA ALA A 72 80.661 -6.697 -1.091 1.00 1.00 H new ATOM 0 HB1 ALA A 72 82.547 -8.297 -0.880 1.00 1.00 H new ATOM 0 HB2 ALA A 72 82.823 -7.154 -2.216 1.00 1.00 H new ATOM 0 HB3 ALA A 72 83.675 -6.937 -0.669 1.00 1.00 H new ATOM 1068 N CYS A 73 81.038 -5.510 1.571 1.00 1.00 N ATOM 1069 CA CYS A 73 80.918 -5.604 3.052 1.00 1.00 C ATOM 1070 C CYS A 73 80.179 -6.892 3.421 1.00 1.00 C ATOM 1071 O CYS A 73 79.055 -7.109 3.016 1.00 1.00 O ATOM 1072 CB CYS A 73 80.141 -4.395 3.577 1.00 1.00 C ATOM 1073 SG CYS A 73 81.090 -2.886 3.263 1.00 1.00 S ATOM 0 H CYS A 73 80.749 -4.620 1.165 1.00 1.00 H new ATOM 0 HA CYS A 73 81.912 -5.617 3.500 1.00 1.00 H new ATOM 0 HB2 CYS A 73 79.168 -4.334 3.089 1.00 1.00 H new ATOM 0 HB3 CYS A 73 79.955 -4.505 4.645 1.00 1.00 H new ATOM 0 HG CYS A 73 80.430 -1.858 3.707 1.00 1.00 H new ATOM 1078 N ASN A 74 80.816 -7.752 4.177 1.00 1.00 N ATOM 1079 CA ASN A 74 80.175 -9.043 4.583 1.00 1.00 C ATOM 1080 C ASN A 74 78.669 -8.844 4.785 1.00 1.00 C ATOM 1081 O ASN A 74 78.203 -7.743 4.994 1.00 1.00 O ATOM 1082 CB ASN A 74 80.805 -9.534 5.895 1.00 1.00 C ATOM 1083 CG ASN A 74 81.872 -10.586 5.588 1.00 1.00 C ATOM 1084 OD1 ASN A 74 81.556 -11.701 5.223 1.00 1.00 O ATOM 1085 ND2 ASN A 74 83.133 -10.277 5.722 1.00 1.00 N ATOM 0 H ASN A 74 81.762 -7.614 4.534 1.00 1.00 H new ATOM 0 HA ASN A 74 80.334 -9.782 3.797 1.00 1.00 H new ATOM 0 HB2 ASN A 74 81.249 -8.697 6.433 1.00 1.00 H new ATOM 0 HB3 ASN A 74 80.038 -9.958 6.543 1.00 1.00 H new ATOM 0 HD21 ASN A 74 83.852 -10.971 5.520 1.00 1.00 H new ATOM 0 HD22 ASN A 74 83.399 -9.341 6.028 1.00 1.00 H new ATOM 1092 N HIS A 75 77.911 -9.907 4.718 1.00 1.00 N ATOM 1093 CA HIS A 75 76.432 -9.798 4.895 1.00 1.00 C ATOM 1094 C HIS A 75 75.814 -9.262 3.603 1.00 1.00 C ATOM 1095 O HIS A 75 74.825 -8.556 3.622 1.00 1.00 O ATOM 1096 CB HIS A 75 76.109 -8.848 6.057 1.00 1.00 C ATOM 1097 CG HIS A 75 74.733 -9.152 6.583 1.00 1.00 C ATOM 1098 ND1 HIS A 75 73.835 -9.948 5.888 1.00 1.00 N ATOM 1099 CD2 HIS A 75 74.087 -8.774 7.735 1.00 1.00 C ATOM 1100 CE1 HIS A 75 72.709 -10.025 6.619 1.00 1.00 C ATOM 1101 NE2 HIS A 75 72.810 -9.327 7.752 1.00 1.00 N ATOM 0 H HIS A 75 78.255 -10.852 4.547 1.00 1.00 H new ATOM 0 HA HIS A 75 76.020 -10.781 5.122 1.00 1.00 H new ATOM 0 HB2 HIS A 75 76.847 -8.962 6.851 1.00 1.00 H new ATOM 0 HB3 HIS A 75 76.161 -7.813 5.720 1.00 1.00 H new ATOM 0 HD2 HIS A 75 74.505 -8.145 8.507 1.00 1.00 H new ATOM 0 HE1 HIS A 75 71.832 -10.583 6.326 1.00 1.00 H new ATOM 0 HE2 HIS A 75 72.101 -9.221 8.477 1.00 1.00 H new ATOM 1110 N CYS A 76 76.393 -9.590 2.478 1.00 1.00 N ATOM 1111 CA CYS A 76 75.843 -9.098 1.184 1.00 1.00 C ATOM 1112 C CYS A 76 76.242 -10.055 0.058 1.00 1.00 C ATOM 1113 O CYS A 76 75.906 -11.223 0.074 1.00 1.00 O ATOM 1114 CB CYS A 76 76.403 -7.705 0.889 1.00 1.00 C ATOM 1115 SG CYS A 76 75.754 -6.524 2.097 1.00 1.00 S ATOM 0 H CYS A 76 77.223 -10.178 2.401 1.00 1.00 H new ATOM 0 HA CYS A 76 74.756 -9.049 1.249 1.00 1.00 H new ATOM 0 HB2 CYS A 76 77.492 -7.723 0.931 1.00 1.00 H new ATOM 0 HB3 CYS A 76 76.128 -7.397 -0.120 1.00 1.00 H new ATOM 0 HG CYS A 76 75.071 -7.160 3.002 1.00 1.00 H new ATOM 1120 N GLU A 77 76.952 -9.567 -0.923 1.00 1.00 N ATOM 1121 CA GLU A 77 77.366 -10.444 -2.054 1.00 1.00 C ATOM 1122 C GLU A 77 78.454 -11.416 -1.589 1.00 1.00 C ATOM 1123 O GLU A 77 78.280 -12.618 -1.634 1.00 1.00 O ATOM 1124 CB GLU A 77 77.905 -9.580 -3.199 1.00 1.00 C ATOM 1125 CG GLU A 77 77.884 -10.384 -4.500 1.00 1.00 C ATOM 1126 CD GLU A 77 76.448 -10.483 -5.017 1.00 1.00 C ATOM 1127 OE1 GLU A 77 75.827 -9.446 -5.186 1.00 1.00 O ATOM 1128 OE2 GLU A 77 75.992 -11.593 -5.235 1.00 1.00 O ATOM 0 H GLU A 77 77.263 -8.598 -0.990 1.00 1.00 H new ATOM 0 HA GLU A 77 76.504 -11.013 -2.401 1.00 1.00 H new ATOM 0 HB2 GLU A 77 77.299 -8.680 -3.306 1.00 1.00 H new ATOM 0 HB3 GLU A 77 78.921 -9.255 -2.976 1.00 1.00 H new ATOM 0 HG2 GLU A 77 78.518 -9.905 -5.246 1.00 1.00 H new ATOM 0 HG3 GLU A 77 78.290 -11.381 -4.330 1.00 1.00 H new ATOM 1135 N LEU A 78 79.578 -10.912 -1.149 1.00 1.00 N ATOM 1136 CA LEU A 78 80.671 -11.821 -0.692 1.00 1.00 C ATOM 1137 C LEU A 78 81.379 -11.224 0.530 1.00 1.00 C ATOM 1138 O LEU A 78 80.776 -10.999 1.561 1.00 1.00 O ATOM 1139 CB LEU A 78 81.683 -12.007 -1.828 1.00 1.00 C ATOM 1140 CG LEU A 78 82.610 -13.179 -1.504 1.00 1.00 C ATOM 1141 CD1 LEU A 78 81.966 -14.486 -1.971 1.00 1.00 C ATOM 1142 CD2 LEU A 78 83.947 -12.985 -2.223 1.00 1.00 C ATOM 0 H LEU A 78 79.786 -9.915 -1.087 1.00 1.00 H new ATOM 0 HA LEU A 78 80.242 -12.785 -0.417 1.00 1.00 H new ATOM 0 HB2 LEU A 78 81.161 -12.192 -2.767 1.00 1.00 H new ATOM 0 HB3 LEU A 78 82.266 -11.096 -1.962 1.00 1.00 H new ATOM 0 HG LEU A 78 82.777 -13.222 -0.428 1.00 1.00 H new ATOM 0 HD11 LEU A 78 82.628 -15.321 -1.740 1.00 1.00 H new ATOM 0 HD12 LEU A 78 81.014 -14.625 -1.460 1.00 1.00 H new ATOM 0 HD13 LEU A 78 81.797 -14.444 -3.047 1.00 1.00 H new ATOM 0 HD21 LEU A 78 84.609 -13.820 -1.993 1.00 1.00 H new ATOM 0 HD22 LEU A 78 83.779 -12.942 -3.299 1.00 1.00 H new ATOM 0 HD23 LEU A 78 84.407 -12.055 -1.890 1.00 1.00 H new