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 Set 1.1: A 73 CYS SG : rot 34:sc= -3.45! USER MOD Set 1.2: A 75 HIS : no HE2:sc= -12.3! C(o=-16!,f=-16!) USER MOD Single : A 60 CYS SG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= -1.11! USER MOD Single : A 65 THR OG1 : rot 10:sc= 0.827 USER MOD Single : A 68 CYS SG : rot -177:sc= -6.99! USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 76 CYS SG : rot -18:sc= 0.0378 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 65.814 -5.822 -7.215 1.00 1.00 N ATOM 878 CA GLY A 59 67.285 -5.702 -6.995 1.00 1.00 C ATOM 879 C GLY A 59 67.859 -4.603 -7.892 1.00 1.00 C ATOM 880 O GLY A 59 69.038 -4.311 -7.851 1.00 1.00 O ATOM 0 HA2 GLY A 59 67.487 -5.472 -5.949 1.00 1.00 H new ATOM 0 HA3 GLY A 59 67.773 -6.652 -7.212 1.00 1.00 H new ATOM 884 N CYS A 60 67.041 -3.991 -8.704 1.00 1.00 N ATOM 885 CA CYS A 60 67.550 -2.914 -9.601 1.00 1.00 C ATOM 886 C CYS A 60 66.375 -2.264 -10.335 1.00 1.00 C ATOM 887 O CYS A 60 66.531 -1.721 -11.410 1.00 1.00 O ATOM 888 CB CYS A 60 68.522 -3.520 -10.620 1.00 1.00 C ATOM 889 SG CYS A 60 69.990 -2.470 -10.752 1.00 1.00 S ATOM 0 H CYS A 60 66.044 -4.189 -8.785 1.00 1.00 H new ATOM 0 HA CYS A 60 68.068 -2.159 -9.009 1.00 1.00 H new ATOM 0 HB2 CYS A 60 68.808 -4.526 -10.312 1.00 1.00 H new ATOM 0 HB3 CYS A 60 68.037 -3.610 -11.592 1.00 1.00 H new ATOM 0 HG CYS A 60 70.815 -2.985 -11.614 1.00 1.00 H new ATOM 894 N GLY A 61 65.201 -2.317 -9.760 1.00 1.00 N ATOM 895 CA GLY A 61 64.008 -1.706 -10.419 1.00 1.00 C ATOM 896 C GLY A 61 64.407 -0.407 -11.120 1.00 1.00 C ATOM 897 O GLY A 61 64.041 -0.165 -12.252 1.00 1.00 O ATOM 0 H GLY A 61 65.017 -2.759 -8.859 1.00 1.00 H new ATOM 0 HA2 GLY A 61 63.584 -2.404 -11.141 1.00 1.00 H new ATOM 0 HA3 GLY A 61 63.235 -1.506 -9.677 1.00 1.00 H new ATOM 901 N THR A 62 65.160 0.424 -10.454 1.00 1.00 N ATOM 902 CA THR A 62 65.593 1.710 -11.071 1.00 1.00 C ATOM 903 C THR A 62 66.355 2.532 -10.030 1.00 1.00 C ATOM 904 O THR A 62 67.360 2.103 -9.500 1.00 1.00 O ATOM 905 CB THR A 62 64.364 2.496 -11.544 1.00 1.00 C ATOM 906 OG1 THR A 62 64.735 3.843 -11.799 1.00 1.00 O ATOM 907 CG2 THR A 62 63.284 2.458 -10.461 1.00 1.00 C ATOM 0 H THR A 62 65.496 0.267 -9.504 1.00 1.00 H new ATOM 0 HA THR A 62 66.238 1.507 -11.925 1.00 1.00 H new ATOM 0 HB THR A 62 63.974 2.047 -12.458 1.00 1.00 H new ATOM 0 HG1 THR A 62 63.951 4.346 -12.102 1.00 1.00 H new ATOM 0 HG21 THR A 62 62.411 3.017 -10.798 1.00 1.00 H new ATOM 0 HG22 THR A 62 63.000 1.424 -10.267 1.00 1.00 H new ATOM 0 HG23 THR A 62 63.671 2.906 -9.546 1.00 1.00 H new ATOM 915 N ASP A 63 65.882 3.710 -9.731 1.00 1.00 N ATOM 916 CA ASP A 63 66.575 4.558 -8.720 1.00 1.00 C ATOM 917 C ASP A 63 66.379 3.947 -7.331 1.00 1.00 C ATOM 918 O ASP A 63 67.327 3.614 -6.647 1.00 1.00 O ATOM 919 CB ASP A 63 65.988 5.972 -8.752 1.00 1.00 C ATOM 920 CG ASP A 63 65.721 6.381 -10.202 1.00 1.00 C ATOM 921 OD1 ASP A 63 66.228 5.714 -11.088 1.00 1.00 O ATOM 922 OD2 ASP A 63 65.013 7.355 -10.401 1.00 1.00 O ATOM 0 H ASP A 63 65.045 4.123 -10.143 1.00 1.00 H new ATOM 0 HA ASP A 63 67.640 4.607 -8.948 1.00 1.00 H new ATOM 0 HB2 ASP A 63 65.063 6.006 -8.177 1.00 1.00 H new ATOM 0 HB3 ASP A 63 66.679 6.675 -8.286 1.00 1.00 H new ATOM 927 N ILE A 64 65.152 3.795 -6.911 1.00 1.00 N ATOM 928 CA ILE A 64 64.889 3.202 -5.570 1.00 1.00 C ATOM 929 C ILE A 64 65.461 1.783 -5.530 1.00 1.00 C ATOM 930 O ILE A 64 65.635 1.205 -4.475 1.00 1.00 O ATOM 931 CB ILE A 64 63.373 3.156 -5.319 1.00 1.00 C ATOM 932 CG1 ILE A 64 62.890 4.537 -4.871 1.00 1.00 C ATOM 933 CG2 ILE A 64 63.066 2.131 -4.226 1.00 1.00 C ATOM 934 CD1 ILE A 64 62.537 5.378 -6.099 1.00 1.00 C ATOM 0 H ILE A 64 64.320 4.056 -7.440 1.00 1.00 H new ATOM 0 HA ILE A 64 65.362 3.809 -4.798 1.00 1.00 H new ATOM 0 HB ILE A 64 62.861 2.870 -6.238 1.00 1.00 H new ATOM 0 HG12 ILE A 64 62.019 4.437 -4.223 1.00 1.00 H new ATOM 0 HG13 ILE A 64 63.666 5.034 -4.288 1.00 1.00 H new ATOM 0 HG21 ILE A 64 61.991 2.099 -4.049 1.00 1.00 H new ATOM 0 HG22 ILE A 64 63.411 1.147 -4.543 1.00 1.00 H new ATOM 0 HG23 ILE A 64 63.577 2.416 -3.306 1.00 1.00 H new ATOM 0 HD11 ILE A 64 62.193 6.362 -5.780 1.00 1.00 H new ATOM 0 HD12 ILE A 64 63.419 5.489 -6.730 1.00 1.00 H new ATOM 0 HD13 ILE A 64 61.747 4.883 -6.664 1.00 1.00 H new ATOM 946 N THR A 65 65.756 1.221 -6.670 1.00 1.00 N ATOM 947 CA THR A 65 66.320 -0.161 -6.705 1.00 1.00 C ATOM 948 C THR A 65 65.608 -1.032 -5.668 1.00 1.00 C ATOM 949 O THR A 65 66.156 -1.984 -5.152 1.00 1.00 O ATOM 950 CB THR A 65 67.819 -0.105 -6.394 1.00 1.00 C ATOM 951 OG1 THR A 65 68.491 0.588 -7.436 1.00 1.00 O ATOM 952 CG2 THR A 65 68.373 -1.527 -6.284 1.00 1.00 C ATOM 0 H THR A 65 65.631 1.660 -7.582 1.00 1.00 H new ATOM 0 HA THR A 65 66.172 -0.591 -7.695 1.00 1.00 H new ATOM 0 HB THR A 65 67.975 0.417 -5.450 1.00 1.00 H new ATOM 0 HG1 THR A 65 67.832 1.003 -8.031 1.00 1.00 H new ATOM 0 HG21 THR A 65 69.440 -1.486 -6.063 1.00 1.00 H new ATOM 0 HG22 THR A 65 67.857 -2.058 -5.484 1.00 1.00 H new ATOM 0 HG23 THR A 65 68.218 -2.052 -7.227 1.00 1.00 H new ATOM 960 N VAL A 66 64.388 -0.704 -5.360 1.00 1.00 N ATOM 961 CA VAL A 66 63.624 -1.496 -4.355 1.00 1.00 C ATOM 962 C VAL A 66 64.282 -1.351 -2.980 1.00 1.00 C ATOM 963 O VAL A 66 63.615 -1.346 -1.965 1.00 1.00 O ATOM 964 CB VAL A 66 63.599 -2.973 -4.763 1.00 1.00 C ATOM 965 CG1 VAL A 66 62.478 -3.692 -4.010 1.00 1.00 C ATOM 966 CG2 VAL A 66 63.351 -3.080 -6.269 1.00 1.00 C ATOM 0 H VAL A 66 63.881 0.084 -5.763 1.00 1.00 H new ATOM 0 HA VAL A 66 62.601 -1.123 -4.308 1.00 1.00 H new ATOM 0 HB VAL A 66 64.555 -3.434 -4.517 1.00 1.00 H new ATOM 0 HG11 VAL A 66 62.460 -4.742 -4.300 1.00 1.00 H new ATOM 0 HG12 VAL A 66 62.653 -3.615 -2.937 1.00 1.00 H new ATOM 0 HG13 VAL A 66 61.521 -3.232 -4.256 1.00 1.00 H new ATOM 0 HG21 VAL A 66 63.333 -4.130 -6.561 1.00 1.00 H new ATOM 0 HG22 VAL A 66 62.394 -2.619 -6.514 1.00 1.00 H new ATOM 0 HG23 VAL A 66 64.149 -2.568 -6.806 1.00 1.00 H new ATOM 976 N ILE A 67 65.585 -1.232 -2.935 1.00 1.00 N ATOM 977 CA ILE A 67 66.277 -1.087 -1.622 1.00 1.00 C ATOM 978 C ILE A 67 67.327 0.024 -1.699 1.00 1.00 C ATOM 979 O ILE A 67 68.473 -0.210 -2.028 1.00 1.00 O ATOM 980 CB ILE A 67 66.959 -2.403 -1.259 1.00 1.00 C ATOM 981 CG1 ILE A 67 65.959 -3.552 -1.405 1.00 1.00 C ATOM 982 CG2 ILE A 67 67.454 -2.340 0.187 1.00 1.00 C ATOM 983 CD1 ILE A 67 66.623 -4.864 -0.984 1.00 1.00 C ATOM 0 H ILE A 67 66.197 -1.229 -3.751 1.00 1.00 H new ATOM 0 HA ILE A 67 65.541 -0.830 -0.860 1.00 1.00 H new ATOM 0 HB ILE A 67 67.805 -2.569 -1.926 1.00 1.00 H new ATOM 0 HG12 ILE A 67 65.080 -3.363 -0.789 1.00 1.00 H new ATOM 0 HG13 ILE A 67 65.616 -3.621 -2.437 1.00 1.00 H new ATOM 0 HG21 ILE A 67 67.941 -3.280 0.446 1.00 1.00 H new ATOM 0 HG22 ILE A 67 68.166 -1.521 0.293 1.00 1.00 H new ATOM 0 HG23 ILE A 67 66.608 -2.174 0.854 1.00 1.00 H new ATOM 0 HD11 ILE A 67 65.910 -5.682 -1.088 1.00 1.00 H new ATOM 0 HD12 ILE A 67 67.489 -5.054 -1.619 1.00 1.00 H new ATOM 0 HD13 ILE A 67 66.944 -4.792 0.055 1.00 1.00 H new ATOM 995 N CYS A 68 66.941 1.228 -1.378 1.00 1.00 N ATOM 996 CA CYS A 68 67.897 2.373 -1.404 1.00 1.00 C ATOM 997 C CYS A 68 67.906 3.033 -0.021 1.00 1.00 C ATOM 998 O CYS A 68 67.024 2.803 0.779 1.00 1.00 O ATOM 999 CB CYS A 68 67.442 3.382 -2.464 1.00 1.00 C ATOM 1000 SG CYS A 68 67.815 2.735 -4.113 1.00 1.00 S ATOM 0 H CYS A 68 65.992 1.471 -1.095 1.00 1.00 H new ATOM 0 HA CYS A 68 68.901 2.027 -1.650 1.00 1.00 H new ATOM 0 HB2 CYS A 68 66.372 3.569 -2.368 1.00 1.00 H new ATOM 0 HB3 CYS A 68 67.947 4.336 -2.313 1.00 1.00 H new ATOM 0 HG CYS A 68 67.488 3.618 -5.010 1.00 1.00 H new ATOM 1005 N PRO A 69 68.893 3.840 0.279 1.00 1.00 N ATOM 1006 CA PRO A 69 69.009 4.530 1.588 1.00 1.00 C ATOM 1007 C PRO A 69 67.662 4.735 2.301 1.00 1.00 C ATOM 1008 O PRO A 69 67.544 4.493 3.486 1.00 1.00 O ATOM 1009 CB PRO A 69 69.638 5.862 1.191 1.00 1.00 C ATOM 1010 CG PRO A 69 70.499 5.549 0.003 1.00 1.00 C ATOM 1011 CD PRO A 69 70.012 4.218 -0.593 1.00 1.00 C ATOM 0 HA PRO A 69 69.586 3.953 2.311 1.00 1.00 H new ATOM 0 HB2 PRO A 69 68.875 6.599 0.942 1.00 1.00 H new ATOM 0 HB3 PRO A 69 70.229 6.278 2.007 1.00 1.00 H new ATOM 0 HG2 PRO A 69 70.433 6.346 -0.737 1.00 1.00 H new ATOM 0 HG3 PRO A 69 71.546 5.475 0.299 1.00 1.00 H new ATOM 0 HD2 PRO A 69 69.692 4.335 -1.628 1.00 1.00 H new ATOM 0 HD3 PRO A 69 70.799 3.464 -0.586 1.00 1.00 H new ATOM 1019 N TRP A 70 66.646 5.177 1.606 1.00 1.00 N ATOM 1020 CA TRP A 70 65.329 5.384 2.284 1.00 1.00 C ATOM 1021 C TRP A 70 64.678 4.024 2.564 1.00 1.00 C ATOM 1022 O TRP A 70 63.890 3.880 3.477 1.00 1.00 O ATOM 1023 CB TRP A 70 64.404 6.237 1.402 1.00 1.00 C ATOM 1024 CG TRP A 70 64.784 6.067 -0.034 1.00 1.00 C ATOM 1025 CD1 TRP A 70 64.351 5.070 -0.839 1.00 1.00 C ATOM 1026 CD2 TRP A 70 65.663 6.897 -0.847 1.00 1.00 C ATOM 1027 NE1 TRP A 70 64.907 5.234 -2.094 1.00 1.00 N ATOM 1028 CE2 TRP A 70 65.724 6.346 -2.151 1.00 1.00 C ATOM 1029 CE3 TRP A 70 66.406 8.061 -0.585 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 66.495 6.932 -3.157 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 67.182 8.652 -1.594 1.00 1.00 C ATOM 1032 CH2 TRP A 70 67.227 8.090 -2.877 1.00 1.00 C ATOM 0 H TRP A 70 66.668 5.401 0.611 1.00 1.00 H new ATOM 0 HA TRP A 70 65.492 5.908 3.226 1.00 1.00 H new ATOM 0 HB2 TRP A 70 63.366 5.940 1.552 1.00 1.00 H new ATOM 0 HB3 TRP A 70 64.479 7.286 1.687 1.00 1.00 H new ATOM 0 HD1 TRP A 70 63.680 4.275 -0.549 1.00 1.00 H new ATOM 0 HE1 TRP A 70 64.735 4.610 -2.882 1.00 1.00 H new ATOM 0 HE3 TRP A 70 66.380 8.504 0.400 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 66.526 6.494 -4.144 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 67.749 9.546 -1.380 1.00 1.00 H new ATOM 0 HH2 TRP A 70 67.826 8.551 -3.648 1.00 1.00 H new ATOM 1043 N GLU A 71 65.014 3.027 1.791 1.00 1.00 N ATOM 1044 CA GLU A 71 64.437 1.667 2.004 1.00 1.00 C ATOM 1045 C GLU A 71 65.583 0.679 2.207 1.00 1.00 C ATOM 1046 O GLU A 71 65.937 -0.075 1.323 1.00 1.00 O ATOM 1047 CB GLU A 71 63.623 1.261 0.776 1.00 1.00 C ATOM 1048 CG GLU A 71 62.374 2.139 0.675 1.00 1.00 C ATOM 1049 CD GLU A 71 61.213 1.464 1.407 1.00 1.00 C ATOM 1050 OE1 GLU A 71 61.474 0.764 2.372 1.00 1.00 O ATOM 1051 OE2 GLU A 71 60.083 1.657 0.990 1.00 1.00 O ATOM 0 H GLU A 71 65.670 3.097 1.013 1.00 1.00 H new ATOM 0 HA GLU A 71 63.787 1.669 2.879 1.00 1.00 H new ATOM 0 HB2 GLU A 71 64.228 1.366 -0.125 1.00 1.00 H new ATOM 0 HB3 GLU A 71 63.337 0.212 0.847 1.00 1.00 H new ATOM 0 HG2 GLU A 71 62.570 3.119 1.109 1.00 1.00 H new ATOM 0 HG3 GLU A 71 62.114 2.300 -0.371 1.00 1.00 H new ATOM 1058 N ALA A 72 66.173 0.690 3.366 1.00 1.00 N ATOM 1059 CA ALA A 72 67.311 -0.231 3.641 1.00 1.00 C ATOM 1060 C ALA A 72 66.879 -1.681 3.408 1.00 1.00 C ATOM 1061 O ALA A 72 65.706 -1.992 3.361 1.00 1.00 O ATOM 1062 CB ALA A 72 67.759 -0.058 5.092 1.00 1.00 C ATOM 0 H ALA A 72 65.916 1.301 4.141 1.00 1.00 H new ATOM 0 HA ALA A 72 68.136 0.005 2.970 1.00 1.00 H new ATOM 0 HB1 ALA A 72 68.592 -0.730 5.298 1.00 1.00 H new ATOM 0 HB2 ALA A 72 68.075 0.972 5.255 1.00 1.00 H new ATOM 0 HB3 ALA A 72 66.930 -0.293 5.759 1.00 1.00 H new ATOM 1068 N CYS A 73 67.825 -2.569 3.259 1.00 1.00 N ATOM 1069 CA CYS A 73 67.482 -4.000 3.024 1.00 1.00 C ATOM 1070 C CYS A 73 67.124 -4.662 4.357 1.00 1.00 C ATOM 1071 O CYS A 73 66.894 -5.853 4.428 1.00 1.00 O ATOM 1072 CB CYS A 73 68.687 -4.712 2.390 1.00 1.00 C ATOM 1073 SG CYS A 73 69.391 -5.887 3.573 1.00 1.00 S ATOM 0 H CYS A 73 68.824 -2.363 3.290 1.00 1.00 H new ATOM 0 HA CYS A 73 66.628 -4.071 2.350 1.00 1.00 H new ATOM 0 HB2 CYS A 73 68.378 -5.234 1.484 1.00 1.00 H new ATOM 0 HB3 CYS A 73 69.440 -3.981 2.096 1.00 1.00 H new ATOM 0 HG CYS A 73 68.439 -6.396 4.298 1.00 1.00 H new ATOM 1078 N ASN A 74 67.078 -3.900 5.416 1.00 1.00 N ATOM 1079 CA ASN A 74 66.743 -4.491 6.741 1.00 1.00 C ATOM 1080 C ASN A 74 67.700 -5.651 7.021 1.00 1.00 C ATOM 1081 O ASN A 74 68.460 -6.057 6.165 1.00 1.00 O ATOM 1082 CB ASN A 74 65.296 -5.003 6.729 1.00 1.00 C ATOM 1083 CG ASN A 74 64.354 -3.883 7.175 1.00 1.00 C ATOM 1084 OD1 ASN A 74 64.134 -3.692 8.354 1.00 1.00 O ATOM 1085 ND2 ASN A 74 63.785 -3.128 6.275 1.00 1.00 N ATOM 0 H ASN A 74 67.258 -2.896 5.420 1.00 1.00 H new ATOM 0 HA ASN A 74 66.843 -3.734 7.519 1.00 1.00 H new ATOM 0 HB2 ASN A 74 65.027 -5.342 5.728 1.00 1.00 H new ATOM 0 HB3 ASN A 74 65.197 -5.862 7.393 1.00 1.00 H new ATOM 0 HD21 ASN A 74 63.156 -2.378 6.562 1.00 1.00 H new ATOM 0 HD22 ASN A 74 63.969 -3.288 5.285 1.00 1.00 H new ATOM 1092 N HIS A 75 67.672 -6.183 8.214 1.00 1.00 N ATOM 1093 CA HIS A 75 68.582 -7.315 8.557 1.00 1.00 C ATOM 1094 C HIS A 75 69.975 -7.054 7.976 1.00 1.00 C ATOM 1095 O HIS A 75 70.763 -7.961 7.797 1.00 1.00 O ATOM 1096 CB HIS A 75 68.021 -8.621 7.985 1.00 1.00 C ATOM 1097 CG HIS A 75 67.985 -8.538 6.484 1.00 1.00 C ATOM 1098 ND1 HIS A 75 69.095 -8.819 5.701 1.00 1.00 N ATOM 1099 CD2 HIS A 75 66.981 -8.206 5.607 1.00 1.00 C ATOM 1100 CE1 HIS A 75 68.739 -8.654 4.415 1.00 1.00 C ATOM 1101 NE2 HIS A 75 67.462 -8.282 4.303 1.00 1.00 N ATOM 0 H HIS A 75 67.056 -5.881 8.969 1.00 1.00 H new ATOM 0 HA HIS A 75 68.655 -7.399 9.641 1.00 1.00 H new ATOM 0 HB2 HIS A 75 68.639 -9.462 8.298 1.00 1.00 H new ATOM 0 HB3 HIS A 75 67.019 -8.800 8.374 1.00 1.00 H new ATOM 0 HD1 HIS A 75 70.015 -9.100 6.040 1.00 1.00 H new ATOM 0 HD2 HIS A 75 65.975 -7.929 5.886 1.00 1.00 H new ATOM 0 HE1 HIS A 75 69.404 -8.804 3.577 1.00 1.00 H new ATOM 1110 N CYS A 76 70.285 -5.819 7.684 1.00 1.00 N ATOM 1111 CA CYS A 76 71.628 -5.503 7.120 1.00 1.00 C ATOM 1112 C CYS A 76 72.671 -5.566 8.236 1.00 1.00 C ATOM 1113 O CYS A 76 73.778 -6.027 8.040 1.00 1.00 O ATOM 1114 CB CYS A 76 71.612 -4.098 6.514 1.00 1.00 C ATOM 1115 SG CYS A 76 73.296 -3.621 6.054 1.00 1.00 S ATOM 0 H CYS A 76 69.667 -5.017 7.812 1.00 1.00 H new ATOM 0 HA CYS A 76 71.878 -6.227 6.344 1.00 1.00 H new ATOM 0 HB2 CYS A 76 70.964 -4.076 5.638 1.00 1.00 H new ATOM 0 HB3 CYS A 76 71.204 -3.386 7.231 1.00 1.00 H new ATOM 0 HG CYS A 76 74.148 -4.376 6.682 1.00 1.00 H new ATOM 1120 N GLU A 77 72.322 -5.110 9.409 1.00 1.00 N ATOM 1121 CA GLU A 77 73.288 -5.150 10.542 1.00 1.00 C ATOM 1122 C GLU A 77 73.838 -6.571 10.678 1.00 1.00 C ATOM 1123 O GLU A 77 73.529 -7.440 9.887 1.00 1.00 O ATOM 1124 CB GLU A 77 72.576 -4.748 11.836 1.00 1.00 C ATOM 1125 CG GLU A 77 71.837 -3.425 11.623 1.00 1.00 C ATOM 1126 CD GLU A 77 72.835 -2.345 11.202 1.00 1.00 C ATOM 1127 OE1 GLU A 77 73.617 -1.929 12.041 1.00 1.00 O ATOM 1128 OE2 GLU A 77 72.800 -1.951 10.048 1.00 1.00 O ATOM 0 H GLU A 77 71.409 -4.712 9.631 1.00 1.00 H new ATOM 0 HA GLU A 77 74.107 -4.456 10.354 1.00 1.00 H new ATOM 0 HB2 GLU A 77 71.873 -5.526 12.133 1.00 1.00 H new ATOM 0 HB3 GLU A 77 73.299 -4.646 12.645 1.00 1.00 H new ATOM 0 HG2 GLU A 77 71.070 -3.544 10.858 1.00 1.00 H new ATOM 0 HG3 GLU A 77 71.329 -3.128 12.541 1.00 1.00 H new ATOM 1135 N LEU A 78 74.653 -6.820 11.669 1.00 1.00 N ATOM 1136 CA LEU A 78 75.219 -8.190 11.837 1.00 1.00 C ATOM 1137 C LEU A 78 75.701 -8.696 10.477 1.00 1.00 C ATOM 1138 O LEU A 78 75.173 -9.648 9.935 1.00 1.00 O ATOM 1139 CB LEU A 78 74.138 -9.130 12.382 1.00 1.00 C ATOM 1140 CG LEU A 78 74.759 -10.486 12.723 1.00 1.00 C ATOM 1141 CD1 LEU A 78 75.437 -10.407 14.092 1.00 1.00 C ATOM 1142 CD2 LEU A 78 73.663 -11.553 12.759 1.00 1.00 C ATOM 0 H LEU A 78 74.950 -6.137 12.366 1.00 1.00 H new ATOM 0 HA LEU A 78 76.053 -8.162 12.538 1.00 1.00 H new ATOM 0 HB2 LEU A 78 73.679 -8.696 13.270 1.00 1.00 H new ATOM 0 HB3 LEU A 78 73.347 -9.257 11.643 1.00 1.00 H new ATOM 0 HG LEU A 78 75.498 -10.748 11.966 1.00 1.00 H new ATOM 0 HD11 LEU A 78 75.879 -11.373 14.335 1.00 1.00 H new ATOM 0 HD12 LEU A 78 76.217 -9.646 14.068 1.00 1.00 H new ATOM 0 HD13 LEU A 78 74.698 -10.145 14.849 1.00 1.00 H new ATOM 0 HD21 LEU A 78 74.104 -12.520 13.002 1.00 1.00 H new ATOM 0 HD22 LEU A 78 72.924 -11.291 13.517 1.00 1.00 H new ATOM 0 HD23 LEU A 78 73.178 -11.610 11.784 1.00 1.00 H new