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=-0.00562 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.476 USER MOD Single : A 68 CYS SG : rot 180:sc= -0.602 USER MOD Single : A 73 CYS SG : rot -57:sc= -0.0466! USER MOD Single : A 74 ASN :FLIP amide:sc= -3.51! C(o=-5.6!,f=-3.5!) USER MOD Single : A 75 HIS : no HD1:sc= -0.195 X(o=-0.2,f=-0.39) USER MOD Single : A 76 CYS SG : rot 26:sc= -1.55! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 65.811 8.261 -0.297 1.00 1.00 N ATOM 878 CA GLY A 59 65.430 7.720 1.039 1.00 1.00 C ATOM 879 C GLY A 59 66.684 7.281 1.798 1.00 1.00 C ATOM 880 O GLY A 59 66.648 7.047 2.990 1.00 1.00 O ATOM 0 HA2 GLY A 59 64.896 8.479 1.610 1.00 1.00 H new ATOM 0 HA3 GLY A 59 64.752 6.875 0.919 1.00 1.00 H new ATOM 884 N CYS A 60 67.795 7.166 1.121 1.00 1.00 N ATOM 885 CA CYS A 60 69.046 6.742 1.811 1.00 1.00 C ATOM 886 C CYS A 60 69.217 7.555 3.097 1.00 1.00 C ATOM 887 O CYS A 60 69.210 8.769 3.081 1.00 1.00 O ATOM 888 CB CYS A 60 70.246 6.977 0.884 1.00 1.00 C ATOM 889 SG CYS A 60 71.680 7.484 1.865 1.00 1.00 S ATOM 0 H CYS A 60 67.890 7.347 0.122 1.00 1.00 H new ATOM 0 HA CYS A 60 68.987 5.682 2.059 1.00 1.00 H new ATOM 0 HB2 CYS A 60 70.475 6.066 0.331 1.00 1.00 H new ATOM 0 HB3 CYS A 60 70.006 7.745 0.149 1.00 1.00 H new ATOM 0 HG CYS A 60 72.696 7.681 1.078 1.00 1.00 H new ATOM 894 N GLY A 61 69.369 6.892 4.211 1.00 1.00 N ATOM 895 CA GLY A 61 69.540 7.624 5.498 1.00 1.00 C ATOM 896 C GLY A 61 69.079 6.736 6.654 1.00 1.00 C ATOM 897 O GLY A 61 69.315 7.031 7.809 1.00 1.00 O ATOM 0 H GLY A 61 69.382 5.875 4.285 1.00 1.00 H new ATOM 0 HA2 GLY A 61 70.585 7.903 5.634 1.00 1.00 H new ATOM 0 HA3 GLY A 61 68.963 8.548 5.483 1.00 1.00 H new ATOM 901 N THR A 62 68.421 5.649 6.354 1.00 1.00 N ATOM 902 CA THR A 62 67.943 4.742 7.436 1.00 1.00 C ATOM 903 C THR A 62 67.850 3.313 6.899 1.00 1.00 C ATOM 904 O THR A 62 68.172 2.361 7.581 1.00 1.00 O ATOM 905 CB THR A 62 66.561 5.197 7.912 1.00 1.00 C ATOM 906 OG1 THR A 62 65.706 5.360 6.790 1.00 1.00 O ATOM 907 CG2 THR A 62 66.688 6.527 8.657 1.00 1.00 C ATOM 0 H THR A 62 68.194 5.350 5.406 1.00 1.00 H new ATOM 0 HA THR A 62 68.643 4.773 8.271 1.00 1.00 H new ATOM 0 HB THR A 62 66.142 4.447 8.583 1.00 1.00 H new ATOM 0 HG1 THR A 62 64.820 5.650 7.093 1.00 1.00 H new ATOM 0 HG21 THR A 62 65.703 6.850 8.995 1.00 1.00 H new ATOM 0 HG22 THR A 62 67.344 6.400 9.518 1.00 1.00 H new ATOM 0 HG23 THR A 62 67.107 7.280 7.989 1.00 1.00 H new ATOM 915 N ASP A 63 67.411 3.155 5.680 1.00 1.00 N ATOM 916 CA ASP A 63 67.298 1.787 5.102 1.00 1.00 C ATOM 917 C ASP A 63 68.619 1.039 5.297 1.00 1.00 C ATOM 918 O ASP A 63 68.710 -0.150 5.065 1.00 1.00 O ATOM 919 CB ASP A 63 66.986 1.891 3.607 1.00 1.00 C ATOM 920 CG ASP A 63 68.099 2.672 2.906 1.00 1.00 C ATOM 921 OD1 ASP A 63 68.732 3.481 3.563 1.00 1.00 O ATOM 922 OD2 ASP A 63 68.298 2.448 1.723 1.00 1.00 O ATOM 0 H ASP A 63 67.126 3.914 5.060 1.00 1.00 H new ATOM 0 HA ASP A 63 66.497 1.245 5.604 1.00 1.00 H new ATOM 0 HB2 ASP A 63 66.897 0.895 3.173 1.00 1.00 H new ATOM 0 HB3 ASP A 63 66.028 2.390 3.458 1.00 1.00 H new ATOM 927 N ILE A 64 69.644 1.726 5.723 1.00 1.00 N ATOM 928 CA ILE A 64 70.958 1.053 5.935 1.00 1.00 C ATOM 929 C ILE A 64 70.987 0.415 7.322 1.00 1.00 C ATOM 930 O ILE A 64 71.004 -0.790 7.464 1.00 1.00 O ATOM 931 CB ILE A 64 72.083 2.084 5.845 1.00 1.00 C ATOM 932 CG1 ILE A 64 71.933 2.889 4.552 1.00 1.00 C ATOM 933 CG2 ILE A 64 73.434 1.367 5.844 1.00 1.00 C ATOM 934 CD1 ILE A 64 72.995 3.990 4.510 1.00 1.00 C ATOM 0 H ILE A 64 69.629 2.724 5.933 1.00 1.00 H new ATOM 0 HA ILE A 64 71.094 0.288 5.171 1.00 1.00 H new ATOM 0 HB ILE A 64 72.029 2.756 6.701 1.00 1.00 H new ATOM 0 HG12 ILE A 64 72.040 2.233 3.688 1.00 1.00 H new ATOM 0 HG13 ILE A 64 70.937 3.328 4.498 1.00 1.00 H new ATOM 0 HG21 ILE A 64 74.236 2.102 5.780 1.00 1.00 H new ATOM 0 HG22 ILE A 64 73.541 0.792 6.764 1.00 1.00 H new ATOM 0 HG23 ILE A 64 73.489 0.695 4.988 1.00 1.00 H new ATOM 0 HD11 ILE A 64 72.888 4.563 3.589 1.00 1.00 H new ATOM 0 HD12 ILE A 64 72.867 4.652 5.367 1.00 1.00 H new ATOM 0 HD13 ILE A 64 73.987 3.540 4.544 1.00 1.00 H new ATOM 946 N THR A 65 71.005 1.227 8.342 1.00 1.00 N ATOM 947 CA THR A 65 71.046 0.697 9.733 1.00 1.00 C ATOM 948 C THR A 65 72.462 0.207 10.039 1.00 1.00 C ATOM 949 O THR A 65 72.684 -0.958 10.299 1.00 1.00 O ATOM 950 CB THR A 65 70.047 -0.458 9.885 1.00 1.00 C ATOM 951 OG1 THR A 65 68.919 -0.218 9.056 1.00 1.00 O ATOM 952 CG2 THR A 65 69.598 -0.559 11.344 1.00 1.00 C ATOM 0 H THR A 65 70.993 2.244 8.270 1.00 1.00 H new ATOM 0 HA THR A 65 70.773 1.487 10.433 1.00 1.00 H new ATOM 0 HB THR A 65 70.524 -1.392 9.589 1.00 1.00 H new ATOM 0 HG1 THR A 65 68.281 -0.955 9.151 1.00 1.00 H new ATOM 0 HG21 THR A 65 68.889 -1.380 11.450 1.00 1.00 H new ATOM 0 HG22 THR A 65 70.464 -0.744 11.979 1.00 1.00 H new ATOM 0 HG23 THR A 65 69.121 0.374 11.643 1.00 1.00 H new ATOM 960 N VAL A 66 73.419 1.096 10.004 1.00 1.00 N ATOM 961 CA VAL A 66 74.830 0.702 10.283 1.00 1.00 C ATOM 962 C VAL A 66 75.289 -0.315 9.239 1.00 1.00 C ATOM 963 O VAL A 66 76.137 -0.034 8.416 1.00 1.00 O ATOM 964 CB VAL A 66 74.934 0.087 11.682 1.00 1.00 C ATOM 965 CG1 VAL A 66 76.404 0.004 12.096 1.00 1.00 C ATOM 966 CG2 VAL A 66 74.173 0.962 12.680 1.00 1.00 C ATOM 0 H VAL A 66 73.282 2.084 9.793 1.00 1.00 H new ATOM 0 HA VAL A 66 75.466 1.586 10.236 1.00 1.00 H new ATOM 0 HB VAL A 66 74.503 -0.914 11.671 1.00 1.00 H new ATOM 0 HG11 VAL A 66 76.477 -0.434 13.092 1.00 1.00 H new ATOM 0 HG12 VAL A 66 76.948 -0.618 11.385 1.00 1.00 H new ATOM 0 HG13 VAL A 66 76.836 1.005 12.107 1.00 1.00 H new ATOM 0 HG21 VAL A 66 74.246 0.526 13.676 1.00 1.00 H new ATOM 0 HG22 VAL A 66 74.605 1.963 12.690 1.00 1.00 H new ATOM 0 HG23 VAL A 66 73.125 1.022 12.386 1.00 1.00 H new ATOM 976 N ILE A 67 74.730 -1.493 9.263 1.00 1.00 N ATOM 977 CA ILE A 67 75.120 -2.533 8.271 1.00 1.00 C ATOM 978 C ILE A 67 73.850 -3.195 7.724 1.00 1.00 C ATOM 979 O ILE A 67 73.202 -3.981 8.386 1.00 1.00 O ATOM 980 CB ILE A 67 76.040 -3.564 8.949 1.00 1.00 C ATOM 981 CG1 ILE A 67 76.804 -4.345 7.878 1.00 1.00 C ATOM 982 CG2 ILE A 67 75.197 -4.533 9.780 1.00 1.00 C ATOM 983 CD1 ILE A 67 78.001 -5.053 8.517 1.00 1.00 C ATOM 0 H ILE A 67 74.015 -1.781 9.931 1.00 1.00 H new ATOM 0 HA ILE A 67 75.666 -2.086 7.440 1.00 1.00 H new ATOM 0 HB ILE A 67 76.747 -3.048 9.599 1.00 1.00 H new ATOM 0 HG12 ILE A 67 76.146 -5.075 7.406 1.00 1.00 H new ATOM 0 HG13 ILE A 67 77.144 -3.669 7.094 1.00 1.00 H new ATOM 0 HG21 ILE A 67 75.849 -5.263 10.260 1.00 1.00 H new ATOM 0 HG22 ILE A 67 74.650 -3.978 10.542 1.00 1.00 H new ATOM 0 HG23 ILE A 67 74.490 -5.049 9.131 1.00 1.00 H new ATOM 0 HD11 ILE A 67 78.545 -5.609 7.753 1.00 1.00 H new ATOM 0 HD12 ILE A 67 78.663 -4.314 8.968 1.00 1.00 H new ATOM 0 HD13 ILE A 67 77.649 -5.741 9.285 1.00 1.00 H new ATOM 995 N CYS A 68 73.474 -2.860 6.523 1.00 1.00 N ATOM 996 CA CYS A 68 72.237 -3.452 5.939 1.00 1.00 C ATOM 997 C CYS A 68 72.439 -4.959 5.740 1.00 1.00 C ATOM 998 O CYS A 68 73.523 -5.411 5.432 1.00 1.00 O ATOM 999 CB CYS A 68 71.942 -2.779 4.593 1.00 1.00 C ATOM 1000 SG CYS A 68 71.182 -3.977 3.468 1.00 1.00 S ATOM 0 H CYS A 68 73.968 -2.203 5.920 1.00 1.00 H new ATOM 0 HA CYS A 68 71.395 -3.291 6.613 1.00 1.00 H new ATOM 0 HB2 CYS A 68 71.276 -1.928 4.739 1.00 1.00 H new ATOM 0 HB3 CYS A 68 72.864 -2.391 4.159 1.00 1.00 H new ATOM 0 HG CYS A 68 70.931 -3.404 2.329 1.00 1.00 H new ATOM 1005 N PRO A 69 71.397 -5.735 5.922 1.00 1.00 N ATOM 1006 CA PRO A 69 71.452 -7.215 5.767 1.00 1.00 C ATOM 1007 C PRO A 69 72.376 -7.659 4.629 1.00 1.00 C ATOM 1008 O PRO A 69 73.169 -8.567 4.781 1.00 1.00 O ATOM 1009 CB PRO A 69 70.002 -7.583 5.459 1.00 1.00 C ATOM 1010 CG PRO A 69 69.181 -6.550 6.162 1.00 1.00 C ATOM 1011 CD PRO A 69 70.044 -5.288 6.291 1.00 1.00 C ATOM 0 HA PRO A 69 71.856 -7.703 6.654 1.00 1.00 H new ATOM 0 HB2 PRO A 69 69.812 -7.574 4.386 1.00 1.00 H new ATOM 0 HB3 PRO A 69 69.765 -8.585 5.816 1.00 1.00 H new ATOM 0 HG2 PRO A 69 68.271 -6.337 5.602 1.00 1.00 H new ATOM 0 HG3 PRO A 69 68.874 -6.907 7.145 1.00 1.00 H new ATOM 0 HD2 PRO A 69 69.692 -4.496 5.630 1.00 1.00 H new ATOM 0 HD3 PRO A 69 70.019 -4.891 7.306 1.00 1.00 H new ATOM 1019 N TRP A 70 72.280 -7.032 3.491 1.00 1.00 N ATOM 1020 CA TRP A 70 73.152 -7.428 2.350 1.00 1.00 C ATOM 1021 C TRP A 70 74.610 -7.083 2.676 1.00 1.00 C ATOM 1022 O TRP A 70 75.461 -7.073 1.809 1.00 1.00 O ATOM 1023 CB TRP A 70 72.710 -6.679 1.085 1.00 1.00 C ATOM 1024 CG TRP A 70 71.805 -7.554 0.278 1.00 1.00 C ATOM 1025 CD1 TRP A 70 72.215 -8.547 -0.544 1.00 1.00 C ATOM 1026 CD2 TRP A 70 70.350 -7.534 0.201 1.00 1.00 C ATOM 1027 NE1 TRP A 70 71.106 -9.138 -1.120 1.00 1.00 N ATOM 1028 CE2 TRP A 70 69.933 -8.549 -0.694 1.00 1.00 C ATOM 1029 CE3 TRP A 70 69.362 -6.743 0.813 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 68.581 -8.770 -0.970 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 68.004 -6.961 0.538 1.00 1.00 C ATOM 1032 CH2 TRP A 70 67.613 -7.972 -0.351 1.00 1.00 C ATOM 0 H TRP A 70 71.637 -6.264 3.301 1.00 1.00 H new ATOM 0 HA TRP A 70 73.067 -8.501 2.181 1.00 1.00 H new ATOM 0 HB2 TRP A 70 72.195 -5.757 1.356 1.00 1.00 H new ATOM 0 HB3 TRP A 70 73.581 -6.396 0.494 1.00 1.00 H new ATOM 0 HD1 TRP A 70 73.242 -8.832 -0.721 1.00 1.00 H new ATOM 0 HE1 TRP A 70 71.149 -9.915 -1.780 1.00 1.00 H new ATOM 0 HE3 TRP A 70 69.651 -5.961 1.500 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 68.286 -9.551 -1.656 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 67.255 -6.346 1.014 1.00 1.00 H new ATOM 0 HH2 TRP A 70 66.566 -8.135 -0.558 1.00 1.00 H new ATOM 1043 N GLU A 71 74.906 -6.803 3.917 1.00 1.00 N ATOM 1044 CA GLU A 71 76.308 -6.465 4.292 1.00 1.00 C ATOM 1045 C GLU A 71 76.600 -7.005 5.692 1.00 1.00 C ATOM 1046 O GLU A 71 77.615 -6.702 6.285 1.00 1.00 O ATOM 1047 CB GLU A 71 76.488 -4.945 4.283 1.00 1.00 C ATOM 1048 CG GLU A 71 75.794 -4.357 3.053 1.00 1.00 C ATOM 1049 CD GLU A 71 76.078 -2.855 2.975 1.00 1.00 C ATOM 1050 OE1 GLU A 71 76.891 -2.385 3.754 1.00 1.00 O ATOM 1051 OE2 GLU A 71 75.477 -2.201 2.139 1.00 1.00 O ATOM 0 H GLU A 71 74.237 -6.794 4.687 1.00 1.00 H new ATOM 0 HA GLU A 71 76.996 -6.914 3.576 1.00 1.00 H new ATOM 0 HB2 GLU A 71 76.069 -4.513 5.192 1.00 1.00 H new ATOM 0 HB3 GLU A 71 77.549 -4.694 4.270 1.00 1.00 H new ATOM 0 HG2 GLU A 71 76.150 -4.852 2.150 1.00 1.00 H new ATOM 0 HG3 GLU A 71 74.720 -4.532 3.110 1.00 1.00 H new ATOM 1058 N ALA A 72 75.717 -7.804 6.226 1.00 1.00 N ATOM 1059 CA ALA A 72 75.942 -8.361 7.589 1.00 1.00 C ATOM 1060 C ALA A 72 77.100 -9.360 7.555 1.00 1.00 C ATOM 1061 O ALA A 72 77.086 -10.363 8.240 1.00 1.00 O ATOM 1062 CB ALA A 72 74.674 -9.070 8.066 1.00 1.00 C ATOM 0 H ALA A 72 74.849 -8.095 5.776 1.00 1.00 H new ATOM 0 HA ALA A 72 76.186 -7.548 8.273 1.00 1.00 H new ATOM 0 HB1 ALA A 72 74.838 -9.478 9.063 1.00 1.00 H new ATOM 0 HB2 ALA A 72 73.849 -8.358 8.096 1.00 1.00 H new ATOM 0 HB3 ALA A 72 74.430 -9.880 7.379 1.00 1.00 H new ATOM 1068 N CYS A 73 78.106 -9.096 6.767 1.00 1.00 N ATOM 1069 CA CYS A 73 79.262 -10.033 6.698 1.00 1.00 C ATOM 1070 C CYS A 73 79.970 -10.064 8.054 1.00 1.00 C ATOM 1071 O CYS A 73 80.216 -11.114 8.611 1.00 1.00 O ATOM 1072 CB CYS A 73 80.241 -9.558 5.623 1.00 1.00 C ATOM 1073 SG CYS A 73 80.699 -7.836 5.942 1.00 1.00 S ATOM 0 H CYS A 73 78.177 -8.273 6.169 1.00 1.00 H new ATOM 0 HA CYS A 73 78.907 -11.033 6.448 1.00 1.00 H new ATOM 0 HB2 CYS A 73 81.131 -10.188 5.622 1.00 1.00 H new ATOM 0 HB3 CYS A 73 79.786 -9.648 4.637 1.00 1.00 H new ATOM 0 HG CYS A 73 79.627 -7.101 5.974 1.00 1.00 H new ATOM 1078 N ASN A 74 80.293 -8.914 8.587 1.00 1.00 N ATOM 1079 CA ASN A 74 80.984 -8.853 9.911 1.00 1.00 C ATOM 1080 C ASN A 74 81.608 -7.461 10.081 1.00 1.00 C ATOM 1081 O ASN A 74 82.810 -7.295 10.018 1.00 1.00 O ATOM 1082 CB ASN A 74 82.086 -9.928 9.982 1.00 1.00 C ATOM 1083 CG ASN A 74 81.582 -11.126 10.789 1.00 1.00 C ATOM 1084 OD1 ASN A 74 80.297 -11.301 10.940 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 82.364 -11.910 11.288 1.00 1.00 N flip ATOM 0 H ASN A 74 80.106 -8.007 8.159 1.00 1.00 H new ATOM 0 HA ASN A 74 80.263 -9.037 10.708 1.00 1.00 H new ATOM 0 HB2 ASN A 74 82.365 -10.245 8.977 1.00 1.00 H new ATOM 0 HB3 ASN A 74 82.982 -9.515 10.446 1.00 1.00 H new ATOM 0 HD21 ASN A 74 83.368 -11.774 11.170 1.00 1.00 H new ATOM 0 HD22 ASN A 74 82.017 -12.705 11.825 1.00 1.00 H new ATOM 1092 N HIS A 75 80.797 -6.459 10.293 1.00 1.00 N ATOM 1093 CA HIS A 75 81.342 -5.081 10.464 1.00 1.00 C ATOM 1094 C HIS A 75 82.381 -4.803 9.374 1.00 1.00 C ATOM 1095 O HIS A 75 83.400 -4.188 9.621 1.00 1.00 O ATOM 1096 CB HIS A 75 82.001 -4.961 11.841 1.00 1.00 C ATOM 1097 CG HIS A 75 82.166 -3.508 12.194 1.00 1.00 C ATOM 1098 ND1 HIS A 75 81.088 -2.638 12.268 1.00 1.00 N ATOM 1099 CD2 HIS A 75 83.277 -2.758 12.497 1.00 1.00 C ATOM 1100 CE1 HIS A 75 81.566 -1.426 12.603 1.00 1.00 C ATOM 1101 NE2 HIS A 75 82.892 -1.446 12.754 1.00 1.00 N ATOM 0 H HIS A 75 79.782 -6.535 10.355 1.00 1.00 H new ATOM 0 HA HIS A 75 80.531 -4.357 10.385 1.00 1.00 H new ATOM 0 HB2 HIS A 75 81.391 -5.462 12.593 1.00 1.00 H new ATOM 0 HB3 HIS A 75 82.971 -5.457 11.836 1.00 1.00 H new ATOM 0 HD2 HIS A 75 84.291 -3.129 12.530 1.00 1.00 H new ATOM 0 HE1 HIS A 75 80.953 -0.546 12.734 1.00 1.00 H new ATOM 0 HE2 HIS A 75 83.496 -0.664 13.005 1.00 1.00 H new ATOM 1110 N CYS A 76 82.127 -5.254 8.171 1.00 1.00 N ATOM 1111 CA CYS A 76 83.091 -5.028 7.053 1.00 1.00 C ATOM 1112 C CYS A 76 84.525 -5.105 7.581 1.00 1.00 C ATOM 1113 O CYS A 76 85.152 -4.101 7.854 1.00 1.00 O ATOM 1114 CB CYS A 76 82.846 -3.649 6.434 1.00 1.00 C ATOM 1115 SG CYS A 76 82.689 -2.414 7.748 1.00 1.00 S ATOM 0 H CYS A 76 81.287 -5.773 7.915 1.00 1.00 H new ATOM 0 HA CYS A 76 82.946 -5.797 6.294 1.00 1.00 H new ATOM 0 HB2 CYS A 76 83.669 -3.386 5.770 1.00 1.00 H new ATOM 0 HB3 CYS A 76 81.940 -3.667 5.828 1.00 1.00 H new ATOM 0 HG CYS A 76 83.326 -2.822 8.805 1.00 1.00 H new ATOM 1120 N GLU A 77 85.048 -6.292 7.728 1.00 1.00 N ATOM 1121 CA GLU A 77 86.440 -6.438 8.239 1.00 1.00 C ATOM 1122 C GLU A 77 87.432 -6.000 7.160 1.00 1.00 C ATOM 1123 O GLU A 77 88.063 -4.967 7.266 1.00 1.00 O ATOM 1124 CB GLU A 77 86.697 -7.902 8.603 1.00 1.00 C ATOM 1125 CG GLU A 77 88.138 -8.062 9.093 1.00 1.00 C ATOM 1126 CD GLU A 77 88.328 -9.464 9.673 1.00 1.00 C ATOM 1127 OE1 GLU A 77 87.360 -10.013 10.173 1.00 1.00 O ATOM 1128 OE2 GLU A 77 89.438 -9.966 9.607 1.00 1.00 O ATOM 0 H GLU A 77 84.570 -7.168 7.516 1.00 1.00 H new ATOM 0 HA GLU A 77 86.569 -5.814 9.123 1.00 1.00 H new ATOM 0 HB2 GLU A 77 86.001 -8.223 9.378 1.00 1.00 H new ATOM 0 HB3 GLU A 77 86.524 -8.539 7.736 1.00 1.00 H new ATOM 0 HG2 GLU A 77 88.833 -7.901 8.269 1.00 1.00 H new ATOM 0 HG3 GLU A 77 88.361 -7.310 9.850 1.00 1.00 H new ATOM 1135 N LEU A 78 87.577 -6.782 6.122 1.00 1.00 N ATOM 1136 CA LEU A 78 88.532 -6.420 5.031 1.00 1.00 C ATOM 1137 C LEU A 78 87.868 -6.680 3.675 1.00 1.00 C ATOM 1138 O LEU A 78 86.833 -7.310 3.590 1.00 1.00 O ATOM 1139 CB LEU A 78 89.799 -7.285 5.165 1.00 1.00 C ATOM 1140 CG LEU A 78 91.022 -6.384 5.347 1.00 1.00 C ATOM 1141 CD1 LEU A 78 91.196 -5.502 4.110 1.00 1.00 C ATOM 1142 CD2 LEU A 78 90.822 -5.499 6.580 1.00 1.00 C ATOM 0 H LEU A 78 87.074 -7.658 5.982 1.00 1.00 H new ATOM 0 HA LEU A 78 88.802 -5.367 5.105 1.00 1.00 H new ATOM 0 HB2 LEU A 78 89.702 -7.959 6.016 1.00 1.00 H new ATOM 0 HB3 LEU A 78 89.922 -7.907 4.278 1.00 1.00 H new ATOM 0 HG LEU A 78 91.911 -7.000 5.480 1.00 1.00 H new ATOM 0 HD11 LEU A 78 92.067 -4.860 4.240 1.00 1.00 H new ATOM 0 HD12 LEU A 78 91.337 -6.131 3.231 1.00 1.00 H new ATOM 0 HD13 LEU A 78 90.308 -4.885 3.975 1.00 1.00 H new ATOM 0 HD21 LEU A 78 91.692 -4.856 6.712 1.00 1.00 H new ATOM 0 HD22 LEU A 78 89.933 -4.883 6.445 1.00 1.00 H new ATOM 0 HD23 LEU A 78 90.698 -6.127 7.462 1.00 1.00 H new