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 144:sc= 0.909 USER MOD Set 1.2: A 65 THR OG1 : rot 73:sc= 2.13 USER MOD Single : A 60 CYS SG : rot -27:sc= -0.553! USER MOD Single : A 68 CYS SG : rot -60:sc= -2.37! USER MOD Single : A 73 CYS SG : rot 57:sc= 0.272 USER MOD Single : A 74 ASN : amide:sc= -1.87! C(o=-1.9!,f=-4.1!) USER MOD Single : A 75 HIS : no HD1:sc= -0.924 K(o=-0.92,f=-2.9!) USER MOD Single : A 76 CYS SG : rot -66:sc= -1.64! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 71.718 9.896 7.004 1.00 1.00 N ATOM 878 CA GLY A 59 71.460 11.301 6.577 1.00 1.00 C ATOM 879 C GLY A 59 70.207 11.352 5.703 1.00 1.00 C ATOM 880 O GLY A 59 69.962 12.319 5.008 1.00 1.00 O ATOM 0 HA2 GLY A 59 71.332 11.939 7.451 1.00 1.00 H new ATOM 0 HA3 GLY A 59 72.317 11.686 6.024 1.00 1.00 H new ATOM 884 N CYS A 60 69.409 10.318 5.729 1.00 1.00 N ATOM 885 CA CYS A 60 68.171 10.309 4.898 1.00 1.00 C ATOM 886 C CYS A 60 67.096 9.470 5.593 1.00 1.00 C ATOM 887 O CYS A 60 65.916 9.740 5.482 1.00 1.00 O ATOM 888 CB CYS A 60 68.483 9.706 3.527 1.00 1.00 C ATOM 889 SG CYS A 60 70.031 10.403 2.898 1.00 1.00 S ATOM 0 H CYS A 60 69.561 9.480 6.290 1.00 1.00 H new ATOM 0 HA CYS A 60 67.809 11.330 4.772 1.00 1.00 H new ATOM 0 HB2 CYS A 60 68.565 8.622 3.605 1.00 1.00 H new ATOM 0 HB3 CYS A 60 67.669 9.915 2.832 1.00 1.00 H new ATOM 0 HG CYS A 60 70.206 11.591 3.396 1.00 1.00 H new ATOM 894 N GLY A 61 67.495 8.452 6.308 1.00 1.00 N ATOM 895 CA GLY A 61 66.498 7.592 7.011 1.00 1.00 C ATOM 896 C GLY A 61 66.992 6.145 7.018 1.00 1.00 C ATOM 897 O GLY A 61 66.217 5.212 6.942 1.00 1.00 O ATOM 0 H GLY A 61 68.469 8.178 6.436 1.00 1.00 H new ATOM 0 HA2 GLY A 61 66.354 7.944 8.033 1.00 1.00 H new ATOM 0 HA3 GLY A 61 65.531 7.655 6.513 1.00 1.00 H new ATOM 901 N THR A 62 68.280 5.951 7.109 1.00 1.00 N ATOM 902 CA THR A 62 68.830 4.566 7.121 1.00 1.00 C ATOM 903 C THR A 62 68.847 4.036 8.556 1.00 1.00 C ATOM 904 O THR A 62 69.893 3.813 9.133 1.00 1.00 O ATOM 905 CB THR A 62 70.257 4.583 6.567 1.00 1.00 C ATOM 906 OG1 THR A 62 71.126 5.174 7.522 1.00 1.00 O ATOM 907 CG2 THR A 62 70.294 5.393 5.270 1.00 1.00 C ATOM 0 H THR A 62 68.976 6.694 7.176 1.00 1.00 H new ATOM 0 HA THR A 62 68.206 3.920 6.503 1.00 1.00 H new ATOM 0 HB THR A 62 70.580 3.562 6.363 1.00 1.00 H new ATOM 0 HG1 THR A 62 71.992 4.716 7.503 1.00 1.00 H new ATOM 0 HG21 THR A 62 71.311 5.404 4.877 1.00 1.00 H new ATOM 0 HG22 THR A 62 69.627 4.938 4.538 1.00 1.00 H new ATOM 0 HG23 THR A 62 69.971 6.415 5.470 1.00 1.00 H new ATOM 915 N ASP A 63 67.697 3.832 9.138 1.00 1.00 N ATOM 916 CA ASP A 63 67.649 3.317 10.535 1.00 1.00 C ATOM 917 C ASP A 63 68.136 1.867 10.564 1.00 1.00 C ATOM 918 O ASP A 63 68.090 1.209 11.584 1.00 1.00 O ATOM 919 CB ASP A 63 66.210 3.382 11.053 1.00 1.00 C ATOM 920 CG ASP A 63 65.760 4.842 11.130 1.00 1.00 C ATOM 921 OD1 ASP A 63 66.528 5.700 10.727 1.00 1.00 O ATOM 922 OD2 ASP A 63 64.655 5.078 11.590 1.00 1.00 O ATOM 0 H ASP A 63 66.788 4.000 8.706 1.00 1.00 H new ATOM 0 HA ASP A 63 68.292 3.928 11.168 1.00 1.00 H new ATOM 0 HB2 ASP A 63 65.549 2.821 10.392 1.00 1.00 H new ATOM 0 HB3 ASP A 63 66.145 2.918 12.037 1.00 1.00 H new ATOM 927 N ILE A 64 68.605 1.366 9.450 1.00 1.00 N ATOM 928 CA ILE A 64 69.099 -0.040 9.404 1.00 1.00 C ATOM 929 C ILE A 64 70.602 -0.032 9.128 1.00 1.00 C ATOM 930 O ILE A 64 71.163 -0.993 8.642 1.00 1.00 O ATOM 931 CB ILE A 64 68.381 -0.792 8.279 1.00 1.00 C ATOM 932 CG1 ILE A 64 66.884 -0.479 8.333 1.00 1.00 C ATOM 933 CG2 ILE A 64 68.592 -2.297 8.454 1.00 1.00 C ATOM 934 CD1 ILE A 64 66.570 0.678 7.382 1.00 1.00 C ATOM 0 H ILE A 64 68.667 1.874 8.567 1.00 1.00 H new ATOM 0 HA ILE A 64 68.901 -0.532 10.356 1.00 1.00 H new ATOM 0 HB ILE A 64 68.785 -0.478 7.317 1.00 1.00 H new ATOM 0 HG12 ILE A 64 66.307 -1.360 8.053 1.00 1.00 H new ATOM 0 HG13 ILE A 64 66.593 -0.217 9.350 1.00 1.00 H new ATOM 0 HG21 ILE A 64 68.081 -2.832 7.653 1.00 1.00 H new ATOM 0 HG22 ILE A 64 69.658 -2.522 8.418 1.00 1.00 H new ATOM 0 HG23 ILE A 64 68.188 -2.612 9.416 1.00 1.00 H new ATOM 0 HD11 ILE A 64 65.504 0.901 7.420 1.00 1.00 H new ATOM 0 HD12 ILE A 64 67.136 1.560 7.682 1.00 1.00 H new ATOM 0 HD13 ILE A 64 66.846 0.398 6.365 1.00 1.00 H new ATOM 946 N THR A 65 71.259 1.049 9.424 1.00 1.00 N ATOM 947 CA THR A 65 72.722 1.118 9.166 1.00 1.00 C ATOM 948 C THR A 65 73.466 0.182 10.121 1.00 1.00 C ATOM 949 O THR A 65 74.280 -0.621 9.708 1.00 1.00 O ATOM 950 CB THR A 65 73.208 2.553 9.376 1.00 1.00 C ATOM 951 OG1 THR A 65 72.603 3.402 8.411 1.00 1.00 O ATOM 952 CG2 THR A 65 74.729 2.607 9.223 1.00 1.00 C ATOM 0 H THR A 65 70.848 1.888 9.833 1.00 1.00 H new ATOM 0 HA THR A 65 72.919 0.810 8.139 1.00 1.00 H new ATOM 0 HB THR A 65 72.934 2.886 10.377 1.00 1.00 H new ATOM 0 HG1 THR A 65 71.660 3.538 8.640 1.00 1.00 H new ATOM 0 HG21 THR A 65 75.074 3.630 9.373 1.00 1.00 H new ATOM 0 HG22 THR A 65 75.193 1.956 9.964 1.00 1.00 H new ATOM 0 HG23 THR A 65 75.006 2.274 8.223 1.00 1.00 H new ATOM 960 N VAL A 66 73.202 0.282 11.396 1.00 1.00 N ATOM 961 CA VAL A 66 73.902 -0.599 12.376 1.00 1.00 C ATOM 962 C VAL A 66 73.930 -2.038 11.853 1.00 1.00 C ATOM 963 O VAL A 66 74.973 -2.656 11.771 1.00 1.00 O ATOM 964 CB VAL A 66 73.167 -0.560 13.717 1.00 1.00 C ATOM 965 CG1 VAL A 66 74.013 -1.257 14.784 1.00 1.00 C ATOM 966 CG2 VAL A 66 72.931 0.896 14.125 1.00 1.00 C ATOM 0 H VAL A 66 72.532 0.935 11.802 1.00 1.00 H new ATOM 0 HA VAL A 66 74.924 -0.244 12.509 1.00 1.00 H new ATOM 0 HB VAL A 66 72.209 -1.072 13.622 1.00 1.00 H new ATOM 0 HG11 VAL A 66 73.489 -1.229 15.739 1.00 1.00 H new ATOM 0 HG12 VAL A 66 74.183 -2.294 14.494 1.00 1.00 H new ATOM 0 HG13 VAL A 66 74.971 -0.746 14.880 1.00 1.00 H new ATOM 0 HG21 VAL A 66 72.407 0.926 15.080 1.00 1.00 H new ATOM 0 HG22 VAL A 66 73.889 1.407 14.220 1.00 1.00 H new ATOM 0 HG23 VAL A 66 72.328 1.394 13.365 1.00 1.00 H new ATOM 976 N ILE A 67 72.792 -2.576 11.499 1.00 1.00 N ATOM 977 CA ILE A 67 72.752 -3.976 10.981 1.00 1.00 C ATOM 978 C ILE A 67 71.867 -4.031 9.735 1.00 1.00 C ATOM 979 O ILE A 67 70.672 -4.234 9.822 1.00 1.00 O ATOM 980 CB ILE A 67 72.179 -4.904 12.059 1.00 1.00 C ATOM 981 CG1 ILE A 67 73.159 -4.987 13.232 1.00 1.00 C ATOM 982 CG2 ILE A 67 71.969 -6.301 11.472 1.00 1.00 C ATOM 983 CD1 ILE A 67 72.534 -4.334 14.466 1.00 1.00 C ATOM 0 H ILE A 67 71.888 -2.106 11.546 1.00 1.00 H new ATOM 0 HA ILE A 67 73.761 -4.299 10.725 1.00 1.00 H new ATOM 0 HB ILE A 67 71.225 -4.510 12.408 1.00 1.00 H new ATOM 0 HG12 ILE A 67 73.403 -6.028 13.443 1.00 1.00 H new ATOM 0 HG13 ILE A 67 74.093 -4.486 12.976 1.00 1.00 H new ATOM 0 HG21 ILE A 67 71.562 -6.960 12.239 1.00 1.00 H new ATOM 0 HG22 ILE A 67 71.272 -6.243 10.636 1.00 1.00 H new ATOM 0 HG23 ILE A 67 72.923 -6.696 11.123 1.00 1.00 H new ATOM 0 HD11 ILE A 67 73.232 -4.393 15.301 1.00 1.00 H new ATOM 0 HD12 ILE A 67 72.312 -3.289 14.251 1.00 1.00 H new ATOM 0 HD13 ILE A 67 71.612 -4.855 14.726 1.00 1.00 H new ATOM 995 N CYS A 68 72.447 -3.855 8.575 1.00 1.00 N ATOM 996 CA CYS A 68 71.647 -3.895 7.316 1.00 1.00 C ATOM 997 C CYS A 68 72.051 -5.124 6.494 1.00 1.00 C ATOM 998 O CYS A 68 73.079 -5.726 6.729 1.00 1.00 O ATOM 999 CB CYS A 68 71.910 -2.620 6.503 1.00 1.00 C ATOM 1000 SG CYS A 68 73.334 -1.742 7.195 1.00 1.00 S ATOM 0 H CYS A 68 73.444 -3.685 8.446 1.00 1.00 H new ATOM 0 HA CYS A 68 70.586 -3.956 7.559 1.00 1.00 H new ATOM 0 HB2 CYS A 68 72.098 -2.874 5.460 1.00 1.00 H new ATOM 0 HB3 CYS A 68 71.030 -1.977 6.521 1.00 1.00 H new ATOM 0 HG CYS A 68 73.087 -1.420 8.430 1.00 1.00 H new ATOM 1005 N PRO A 69 71.238 -5.493 5.536 1.00 1.00 N ATOM 1006 CA PRO A 69 71.495 -6.665 4.658 1.00 1.00 C ATOM 1007 C PRO A 69 72.987 -6.892 4.392 1.00 1.00 C ATOM 1008 O PRO A 69 73.433 -8.012 4.238 1.00 1.00 O ATOM 1009 CB PRO A 69 70.757 -6.290 3.376 1.00 1.00 C ATOM 1010 CG PRO A 69 69.595 -5.463 3.826 1.00 1.00 C ATOM 1011 CD PRO A 69 69.977 -4.828 5.170 1.00 1.00 C ATOM 0 HA PRO A 69 71.160 -7.601 5.105 1.00 1.00 H new ATOM 0 HB2 PRO A 69 71.402 -5.729 2.699 1.00 1.00 H new ATOM 0 HB3 PRO A 69 70.425 -7.178 2.838 1.00 1.00 H new ATOM 0 HG2 PRO A 69 69.364 -4.693 3.090 1.00 1.00 H new ATOM 0 HG3 PRO A 69 68.703 -6.080 3.933 1.00 1.00 H new ATOM 0 HD2 PRO A 69 70.107 -3.750 5.079 1.00 1.00 H new ATOM 0 HD3 PRO A 69 69.206 -4.994 5.923 1.00 1.00 H new ATOM 1019 N TRP A 70 73.765 -5.845 4.344 1.00 1.00 N ATOM 1020 CA TRP A 70 75.224 -6.021 4.098 1.00 1.00 C ATOM 1021 C TRP A 70 75.807 -6.897 5.208 1.00 1.00 C ATOM 1022 O TRP A 70 76.667 -7.724 4.979 1.00 1.00 O ATOM 1023 CB TRP A 70 75.913 -4.651 4.108 1.00 1.00 C ATOM 1024 CG TRP A 70 77.384 -4.834 4.302 1.00 1.00 C ATOM 1025 CD1 TRP A 70 78.211 -5.456 3.432 1.00 1.00 C ATOM 1026 CD2 TRP A 70 78.215 -4.402 5.420 1.00 1.00 C ATOM 1027 NE1 TRP A 70 79.496 -5.435 3.942 1.00 1.00 N ATOM 1028 CE2 TRP A 70 79.551 -4.797 5.165 1.00 1.00 C ATOM 1029 CE3 TRP A 70 77.944 -3.715 6.615 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 80.581 -4.518 6.067 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 78.975 -3.433 7.524 1.00 1.00 C ATOM 1032 CH2 TRP A 70 80.290 -3.833 7.251 1.00 1.00 C ATOM 0 H TRP A 70 73.455 -4.881 4.464 1.00 1.00 H new ATOM 0 HA TRP A 70 75.385 -6.495 3.129 1.00 1.00 H new ATOM 0 HB2 TRP A 70 75.721 -4.129 3.171 1.00 1.00 H new ATOM 0 HB3 TRP A 70 75.504 -4.032 4.907 1.00 1.00 H new ATOM 0 HD1 TRP A 70 77.916 -5.897 2.492 1.00 1.00 H new ATOM 0 HE1 TRP A 70 80.305 -5.841 3.472 1.00 1.00 H new ATOM 0 HE3 TRP A 70 76.934 -3.401 6.836 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 81.593 -4.829 5.852 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 78.754 -2.905 8.440 1.00 1.00 H new ATOM 0 HH2 TRP A 70 81.079 -3.612 7.955 1.00 1.00 H new ATOM 1043 N GLU A 71 75.337 -6.718 6.410 1.00 1.00 N ATOM 1044 CA GLU A 71 75.849 -7.531 7.546 1.00 1.00 C ATOM 1045 C GLU A 71 75.345 -8.971 7.410 1.00 1.00 C ATOM 1046 O GLU A 71 75.898 -9.889 7.982 1.00 1.00 O ATOM 1047 CB GLU A 71 75.336 -6.931 8.861 1.00 1.00 C ATOM 1048 CG GLU A 71 76.224 -5.753 9.268 1.00 1.00 C ATOM 1049 CD GLU A 71 76.047 -5.472 10.761 1.00 1.00 C ATOM 1050 OE1 GLU A 71 75.166 -6.070 11.356 1.00 1.00 O ATOM 1051 OE2 GLU A 71 76.796 -4.663 11.284 1.00 1.00 O ATOM 0 H GLU A 71 74.616 -6.039 6.655 1.00 1.00 H new ATOM 0 HA GLU A 71 76.939 -7.528 7.541 1.00 1.00 H new ATOM 0 HB2 GLU A 71 74.305 -6.598 8.743 1.00 1.00 H new ATOM 0 HB3 GLU A 71 75.339 -7.689 9.644 1.00 1.00 H new ATOM 0 HG2 GLU A 71 77.268 -5.979 9.051 1.00 1.00 H new ATOM 0 HG3 GLU A 71 75.962 -4.869 8.687 1.00 1.00 H new ATOM 1058 N ALA A 72 74.298 -9.173 6.659 1.00 1.00 N ATOM 1059 CA ALA A 72 73.757 -10.551 6.490 1.00 1.00 C ATOM 1060 C ALA A 72 74.636 -11.336 5.515 1.00 1.00 C ATOM 1061 O ALA A 72 75.012 -12.462 5.773 1.00 1.00 O ATOM 1062 CB ALA A 72 72.333 -10.472 5.938 1.00 1.00 C ATOM 0 H ALA A 72 73.794 -8.444 6.155 1.00 1.00 H new ATOM 0 HA ALA A 72 73.750 -11.056 7.456 1.00 1.00 H new ATOM 0 HB1 ALA A 72 71.935 -11.479 5.813 1.00 1.00 H new ATOM 0 HB2 ALA A 72 71.704 -9.916 6.633 1.00 1.00 H new ATOM 0 HB3 ALA A 72 72.344 -9.964 4.974 1.00 1.00 H new ATOM 1068 N CYS A 73 74.962 -10.755 4.393 1.00 1.00 N ATOM 1069 CA CYS A 73 75.811 -11.475 3.402 1.00 1.00 C ATOM 1070 C CYS A 73 77.276 -11.410 3.839 1.00 1.00 C ATOM 1071 O CYS A 73 77.947 -12.418 3.943 1.00 1.00 O ATOM 1072 CB CYS A 73 75.657 -10.823 2.022 1.00 1.00 C ATOM 1073 SG CYS A 73 74.278 -9.651 2.059 1.00 1.00 S ATOM 0 H CYS A 73 74.678 -9.814 4.120 1.00 1.00 H new ATOM 0 HA CYS A 73 75.496 -12.517 3.346 1.00 1.00 H new ATOM 0 HB2 CYS A 73 76.578 -10.309 1.746 1.00 1.00 H new ATOM 0 HB3 CYS A 73 75.479 -11.587 1.265 1.00 1.00 H new ATOM 0 HG CYS A 73 74.483 -8.769 2.992 1.00 1.00 H new ATOM 1078 N ASN A 74 77.780 -10.233 4.088 1.00 1.00 N ATOM 1079 CA ASN A 74 79.204 -10.105 4.511 1.00 1.00 C ATOM 1080 C ASN A 74 80.111 -10.543 3.356 1.00 1.00 C ATOM 1081 O ASN A 74 81.311 -10.661 3.504 1.00 1.00 O ATOM 1082 CB ASN A 74 79.449 -10.981 5.756 1.00 1.00 C ATOM 1083 CG ASN A 74 80.388 -12.135 5.399 1.00 1.00 C ATOM 1084 OD1 ASN A 74 81.592 -12.005 5.497 1.00 1.00 O ATOM 1085 ND2 ASN A 74 79.885 -13.265 4.986 1.00 1.00 N ATOM 0 H ASN A 74 77.268 -9.354 4.017 1.00 1.00 H new ATOM 0 HA ASN A 74 79.429 -9.069 4.764 1.00 1.00 H new ATOM 0 HB2 ASN A 74 79.883 -10.380 6.555 1.00 1.00 H new ATOM 0 HB3 ASN A 74 78.502 -11.372 6.129 1.00 1.00 H new ATOM 0 HD21 ASN A 74 80.502 -14.040 4.745 1.00 1.00 H new ATOM 0 HD22 ASN A 74 78.874 -13.374 4.904 1.00 1.00 H new ATOM 1092 N HIS A 75 79.543 -10.784 2.204 1.00 1.00 N ATOM 1093 CA HIS A 75 80.365 -11.216 1.038 1.00 1.00 C ATOM 1094 C HIS A 75 80.873 -9.987 0.280 1.00 1.00 C ATOM 1095 O HIS A 75 82.020 -9.608 0.396 1.00 1.00 O ATOM 1096 CB HIS A 75 79.511 -12.071 0.100 1.00 1.00 C ATOM 1097 CG HIS A 75 78.771 -13.107 0.901 1.00 1.00 C ATOM 1098 ND1 HIS A 75 77.385 -13.157 0.943 1.00 1.00 N ATOM 1099 CD2 HIS A 75 79.209 -14.138 1.696 1.00 1.00 C ATOM 1100 CE1 HIS A 75 77.039 -14.186 1.737 1.00 1.00 C ATOM 1101 NE2 HIS A 75 78.112 -14.815 2.221 1.00 1.00 N ATOM 0 H HIS A 75 78.543 -10.700 2.021 1.00 1.00 H new ATOM 0 HA HIS A 75 81.214 -11.799 1.394 1.00 1.00 H new ATOM 0 HB2 HIS A 75 78.805 -11.442 -0.441 1.00 1.00 H new ATOM 0 HB3 HIS A 75 80.143 -12.555 -0.645 1.00 1.00 H new ATOM 0 HD2 HIS A 75 80.243 -14.385 1.884 1.00 1.00 H new ATOM 0 HE1 HIS A 75 76.020 -14.468 1.956 1.00 1.00 H new ATOM 0 HE2 HIS A 75 78.125 -15.622 2.845 1.00 1.00 H new ATOM 1110 N CYS A 76 80.027 -9.366 -0.500 1.00 1.00 N ATOM 1111 CA CYS A 76 80.456 -8.165 -1.273 1.00 1.00 C ATOM 1112 C CYS A 76 81.446 -8.584 -2.364 1.00 1.00 C ATOM 1113 O CYS A 76 81.498 -7.997 -3.426 1.00 1.00 O ATOM 1114 CB CYS A 76 81.115 -7.153 -0.327 1.00 1.00 C ATOM 1115 SG CYS A 76 82.915 -7.317 -0.422 1.00 1.00 S ATOM 0 H CYS A 76 79.054 -9.641 -0.635 1.00 1.00 H new ATOM 0 HA CYS A 76 79.586 -7.702 -1.739 1.00 1.00 H new ATOM 0 HB2 CYS A 76 80.817 -6.140 -0.597 1.00 1.00 H new ATOM 0 HB3 CYS A 76 80.778 -7.322 0.696 1.00 1.00 H new ATOM 0 HG CYS A 76 83.270 -8.479 0.040 1.00 1.00 H new ATOM 1120 N GLU A 77 82.232 -9.594 -2.112 1.00 1.00 N ATOM 1121 CA GLU A 77 83.216 -10.046 -3.135 1.00 1.00 C ATOM 1122 C GLU A 77 82.474 -10.662 -4.324 1.00 1.00 C ATOM 1123 O GLU A 77 82.403 -10.084 -5.390 1.00 1.00 O ATOM 1124 CB GLU A 77 84.147 -11.093 -2.518 1.00 1.00 C ATOM 1125 CG GLU A 77 84.955 -10.455 -1.387 1.00 1.00 C ATOM 1126 CD GLU A 77 86.073 -11.407 -0.957 1.00 1.00 C ATOM 1127 OE1 GLU A 77 85.756 -12.470 -0.449 1.00 1.00 O ATOM 1128 OE2 GLU A 77 87.227 -11.057 -1.142 1.00 1.00 O ATOM 0 H GLU A 77 82.235 -10.126 -1.242 1.00 1.00 H new ATOM 0 HA GLU A 77 83.802 -9.192 -3.476 1.00 1.00 H new ATOM 0 HB2 GLU A 77 83.565 -11.932 -2.135 1.00 1.00 H new ATOM 0 HB3 GLU A 77 84.818 -11.491 -3.279 1.00 1.00 H new ATOM 0 HG2 GLU A 77 85.378 -9.507 -1.718 1.00 1.00 H new ATOM 0 HG3 GLU A 77 84.305 -10.235 -0.540 1.00 1.00 H new ATOM 1135 N LEU A 78 81.920 -11.830 -4.148 1.00 1.00 N ATOM 1136 CA LEU A 78 81.184 -12.482 -5.268 1.00 1.00 C ATOM 1137 C LEU A 78 80.406 -13.686 -4.729 1.00 1.00 C ATOM 1138 O LEU A 78 80.981 -14.645 -4.254 1.00 1.00 O ATOM 1139 CB LEU A 78 82.186 -12.946 -6.331 1.00 1.00 C ATOM 1140 CG LEU A 78 81.477 -13.840 -7.350 1.00 1.00 C ATOM 1141 CD1 LEU A 78 80.221 -13.134 -7.863 1.00 1.00 C ATOM 1142 CD2 LEU A 78 82.418 -14.120 -8.523 1.00 1.00 C ATOM 0 H LEU A 78 81.945 -12.361 -3.277 1.00 1.00 H new ATOM 0 HA LEU A 78 80.487 -11.772 -5.714 1.00 1.00 H new ATOM 0 HB2 LEU A 78 82.625 -12.083 -6.832 1.00 1.00 H new ATOM 0 HB3 LEU A 78 83.004 -13.492 -5.861 1.00 1.00 H new ATOM 0 HG LEU A 78 81.197 -14.780 -6.875 1.00 1.00 H new ATOM 0 HD11 LEU A 78 79.716 -13.771 -8.589 1.00 1.00 H new ATOM 0 HD12 LEU A 78 79.550 -12.933 -7.028 1.00 1.00 H new ATOM 0 HD13 LEU A 78 80.501 -12.194 -8.338 1.00 1.00 H new ATOM 0 HD21 LEU A 78 81.914 -14.757 -9.250 1.00 1.00 H new ATOM 0 HD22 LEU A 78 82.698 -13.179 -8.997 1.00 1.00 H new ATOM 0 HD23 LEU A 78 83.314 -14.623 -8.159 1.00 1.00 H new