USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=8 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 -60:sc= 1.23 USER MOD Set 1.2: A 65 THR OG1 : rot 85:sc= 0.496 USER MOD Single : A 60 CYS SG : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 0:sc= -0.698 USER MOD Single : A 73 CYS SG : rot 49:sc= -0.476 USER MOD Single : A 74 ASN :FLIP amide:sc= -0.676 F(o=-3.5!,f=-0.68) USER MOD Single : A 75 HIS :FLIP no HD1:sc= -2.9! C(o=-3.4!,f=-2.9!) USER MOD Single : A 76 CYS SG : rot 11:sc= 0.859 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 66.287 10.123 2.591 1.00 1.00 N ATOM 878 CA GLY A 59 66.506 11.598 2.632 1.00 1.00 C ATOM 879 C GLY A 59 67.593 11.977 1.626 1.00 1.00 C ATOM 880 O GLY A 59 67.719 11.374 0.579 1.00 1.00 O ATOM 0 HA2 GLY A 59 65.579 12.121 2.397 1.00 1.00 H new ATOM 0 HA3 GLY A 59 66.800 11.906 3.635 1.00 1.00 H new ATOM 884 N CYS A 60 68.381 12.972 1.933 1.00 1.00 N ATOM 885 CA CYS A 60 69.459 13.388 0.993 1.00 1.00 C ATOM 886 C CYS A 60 68.834 13.866 -0.320 1.00 1.00 C ATOM 887 O CYS A 60 68.790 15.046 -0.605 1.00 1.00 O ATOM 888 CB CYS A 60 70.385 12.199 0.720 1.00 1.00 C ATOM 889 SG CYS A 60 72.001 12.806 0.175 1.00 1.00 S ATOM 0 H CYS A 60 68.324 13.514 2.795 1.00 1.00 H new ATOM 0 HA CYS A 60 70.035 14.200 1.436 1.00 1.00 H new ATOM 0 HB2 CYS A 60 70.496 11.596 1.621 1.00 1.00 H new ATOM 0 HB3 CYS A 60 69.951 11.554 -0.043 1.00 1.00 H new ATOM 0 HG CYS A 60 72.788 11.797 -0.055 1.00 1.00 H new ATOM 894 N GLY A 61 68.348 12.958 -1.117 1.00 1.00 N ATOM 895 CA GLY A 61 67.722 13.354 -2.411 1.00 1.00 C ATOM 896 C GLY A 61 66.806 12.231 -2.898 1.00 1.00 C ATOM 897 O GLY A 61 66.657 12.013 -4.084 1.00 1.00 O ATOM 0 H GLY A 61 68.357 11.955 -0.929 1.00 1.00 H new ATOM 0 HA2 GLY A 61 67.152 14.274 -2.285 1.00 1.00 H new ATOM 0 HA3 GLY A 61 68.494 13.556 -3.154 1.00 1.00 H new ATOM 901 N THR A 62 66.194 11.518 -1.986 1.00 1.00 N ATOM 902 CA THR A 62 65.280 10.397 -2.371 1.00 1.00 C ATOM 903 C THR A 62 65.800 9.695 -3.628 1.00 1.00 C ATOM 904 O THR A 62 65.038 9.172 -4.417 1.00 1.00 O ATOM 905 CB THR A 62 63.867 10.937 -2.627 1.00 1.00 C ATOM 906 OG1 THR A 62 63.032 9.879 -3.076 1.00 1.00 O ATOM 907 CG2 THR A 62 63.923 12.033 -3.692 1.00 1.00 C ATOM 0 H THR A 62 66.289 11.666 -0.981 1.00 1.00 H new ATOM 0 HA THR A 62 65.247 9.678 -1.553 1.00 1.00 H new ATOM 0 HB THR A 62 63.463 11.352 -1.704 1.00 1.00 H new ATOM 0 HG1 THR A 62 63.390 9.511 -3.911 1.00 1.00 H new ATOM 0 HG21 THR A 62 62.919 12.416 -3.873 1.00 1.00 H new ATOM 0 HG22 THR A 62 64.564 12.844 -3.346 1.00 1.00 H new ATOM 0 HG23 THR A 62 64.327 11.621 -4.617 1.00 1.00 H new ATOM 915 N ASP A 63 67.090 9.676 -3.820 1.00 1.00 N ATOM 916 CA ASP A 63 67.652 9.005 -5.025 1.00 1.00 C ATOM 917 C ASP A 63 67.357 7.506 -4.952 1.00 1.00 C ATOM 918 O ASP A 63 67.559 6.776 -5.902 1.00 1.00 O ATOM 919 CB ASP A 63 69.166 9.225 -5.072 1.00 1.00 C ATOM 920 CG ASP A 63 69.460 10.662 -5.508 1.00 1.00 C ATOM 921 OD1 ASP A 63 69.539 11.518 -4.643 1.00 1.00 O ATOM 922 OD2 ASP A 63 69.601 10.881 -6.700 1.00 1.00 O ATOM 0 H ASP A 63 67.778 10.096 -3.195 1.00 1.00 H new ATOM 0 HA ASP A 63 67.197 9.424 -5.922 1.00 1.00 H new ATOM 0 HB2 ASP A 63 69.602 9.035 -4.091 1.00 1.00 H new ATOM 0 HB3 ASP A 63 69.625 8.522 -5.767 1.00 1.00 H new ATOM 927 N ILE A 64 66.879 7.041 -3.830 1.00 1.00 N ATOM 928 CA ILE A 64 66.570 5.590 -3.695 1.00 1.00 C ATOM 929 C ILE A 64 65.239 5.284 -4.391 1.00 1.00 C ATOM 930 O ILE A 64 65.203 4.956 -5.560 1.00 1.00 O ATOM 931 CB ILE A 64 66.489 5.225 -2.205 1.00 1.00 C ATOM 932 CG1 ILE A 64 65.896 3.822 -2.057 1.00 1.00 C ATOM 933 CG2 ILE A 64 65.597 6.234 -1.479 1.00 1.00 C ATOM 934 CD1 ILE A 64 66.336 3.220 -0.721 1.00 1.00 C ATOM 0 H ILE A 64 66.689 7.604 -3.001 1.00 1.00 H new ATOM 0 HA ILE A 64 67.356 4.998 -4.164 1.00 1.00 H new ATOM 0 HB ILE A 64 67.489 5.246 -1.771 1.00 1.00 H new ATOM 0 HG12 ILE A 64 64.808 3.868 -2.106 1.00 1.00 H new ATOM 0 HG13 ILE A 64 66.226 3.188 -2.880 1.00 1.00 H new ATOM 0 HG21 ILE A 64 65.540 5.975 -0.422 1.00 1.00 H new ATOM 0 HG22 ILE A 64 66.018 7.234 -1.585 1.00 1.00 H new ATOM 0 HG23 ILE A 64 64.597 6.213 -1.912 1.00 1.00 H new ATOM 0 HD11 ILE A 64 65.914 2.221 -0.616 1.00 1.00 H new ATOM 0 HD12 ILE A 64 67.424 3.159 -0.690 1.00 1.00 H new ATOM 0 HD13 ILE A 64 65.984 3.851 0.096 1.00 1.00 H new ATOM 946 N THR A 65 64.145 5.389 -3.687 1.00 1.00 N ATOM 947 CA THR A 65 62.823 5.105 -4.314 1.00 1.00 C ATOM 948 C THR A 65 62.877 3.761 -5.044 1.00 1.00 C ATOM 949 O THR A 65 62.775 3.696 -6.253 1.00 1.00 O ATOM 950 CB THR A 65 62.479 6.215 -5.310 1.00 1.00 C ATOM 951 OG1 THR A 65 62.789 7.476 -4.736 1.00 1.00 O ATOM 952 CG2 THR A 65 60.988 6.158 -5.646 1.00 1.00 C ATOM 0 H THR A 65 64.110 5.659 -2.704 1.00 1.00 H new ATOM 0 HA THR A 65 62.058 5.064 -3.539 1.00 1.00 H new ATOM 0 HB THR A 65 63.060 6.078 -6.222 1.00 1.00 H new ATOM 0 HG1 THR A 65 63.737 7.678 -4.883 1.00 1.00 H new ATOM 0 HG21 THR A 65 60.744 6.949 -6.355 1.00 1.00 H new ATOM 0 HG22 THR A 65 60.751 5.190 -6.087 1.00 1.00 H new ATOM 0 HG23 THR A 65 60.404 6.295 -4.736 1.00 1.00 H new ATOM 960 N VAL A 66 63.030 2.688 -4.319 1.00 1.00 N ATOM 961 CA VAL A 66 63.084 1.347 -4.968 1.00 1.00 C ATOM 962 C VAL A 66 64.256 1.293 -5.952 1.00 1.00 C ATOM 963 O VAL A 66 64.545 0.264 -6.530 1.00 1.00 O ATOM 964 CB VAL A 66 61.770 1.091 -5.714 1.00 1.00 C ATOM 965 CG1 VAL A 66 61.593 -0.412 -5.938 1.00 1.00 C ATOM 966 CG2 VAL A 66 60.601 1.622 -4.882 1.00 1.00 C ATOM 0 H VAL A 66 63.120 2.681 -3.303 1.00 1.00 H new ATOM 0 HA VAL A 66 63.225 0.581 -4.205 1.00 1.00 H new ATOM 0 HB VAL A 66 61.794 1.601 -6.677 1.00 1.00 H new ATOM 0 HG11 VAL A 66 60.658 -0.593 -6.469 1.00 1.00 H new ATOM 0 HG12 VAL A 66 62.426 -0.792 -6.530 1.00 1.00 H new ATOM 0 HG13 VAL A 66 61.569 -0.923 -4.975 1.00 1.00 H new ATOM 0 HG21 VAL A 66 59.666 1.441 -5.411 1.00 1.00 H new ATOM 0 HG22 VAL A 66 60.578 1.111 -3.919 1.00 1.00 H new ATOM 0 HG23 VAL A 66 60.725 2.693 -4.722 1.00 1.00 H new ATOM 976 N ILE A 67 64.938 2.392 -6.144 1.00 1.00 N ATOM 977 CA ILE A 67 66.097 2.404 -7.086 1.00 1.00 C ATOM 978 C ILE A 67 67.279 3.108 -6.421 1.00 1.00 C ATOM 979 O ILE A 67 67.409 4.314 -6.486 1.00 1.00 O ATOM 980 CB ILE A 67 65.718 3.154 -8.364 1.00 1.00 C ATOM 981 CG1 ILE A 67 64.490 2.494 -8.996 1.00 1.00 C ATOM 982 CG2 ILE A 67 66.886 3.105 -9.351 1.00 1.00 C ATOM 983 CD1 ILE A 67 63.968 3.372 -10.135 1.00 1.00 C ATOM 0 H ILE A 67 64.742 3.283 -5.688 1.00 1.00 H new ATOM 0 HA ILE A 67 66.369 1.379 -7.336 1.00 1.00 H new ATOM 0 HB ILE A 67 65.491 4.192 -8.122 1.00 1.00 H new ATOM 0 HG12 ILE A 67 64.750 1.505 -9.374 1.00 1.00 H new ATOM 0 HG13 ILE A 67 63.712 2.354 -8.245 1.00 1.00 H new ATOM 0 HG21 ILE A 67 66.616 3.640 -10.262 1.00 1.00 H new ATOM 0 HG22 ILE A 67 67.762 3.573 -8.902 1.00 1.00 H new ATOM 0 HG23 ILE A 67 67.114 2.067 -9.594 1.00 1.00 H new ATOM 0 HD11 ILE A 67 63.094 2.902 -10.585 1.00 1.00 H new ATOM 0 HD12 ILE A 67 63.692 4.351 -9.743 1.00 1.00 H new ATOM 0 HD13 ILE A 67 64.746 3.489 -10.890 1.00 1.00 H new ATOM 995 N CYS A 68 68.142 2.363 -5.782 1.00 1.00 N ATOM 996 CA CYS A 68 69.320 2.984 -5.112 1.00 1.00 C ATOM 997 C CYS A 68 70.590 2.626 -5.889 1.00 1.00 C ATOM 998 O CYS A 68 70.677 1.577 -6.496 1.00 1.00 O ATOM 999 CB CYS A 68 69.421 2.460 -3.677 1.00 1.00 C ATOM 1000 SG CYS A 68 70.098 0.781 -3.693 1.00 1.00 S ATOM 0 H CYS A 68 68.081 1.349 -5.696 1.00 1.00 H new ATOM 0 HA CYS A 68 69.205 4.068 -5.091 1.00 1.00 H new ATOM 0 HB2 CYS A 68 70.059 3.115 -3.084 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.437 2.462 -3.208 1.00 1.00 H new ATOM 0 HG CYS A 68 70.345 0.424 -4.919 1.00 1.00 H new ATOM 1005 N PRO A 69 71.568 3.496 -5.887 1.00 1.00 N ATOM 1006 CA PRO A 69 72.847 3.278 -6.618 1.00 1.00 C ATOM 1007 C PRO A 69 73.309 1.814 -6.612 1.00 1.00 C ATOM 1008 O PRO A 69 73.860 1.332 -7.582 1.00 1.00 O ATOM 1009 CB PRO A 69 73.828 4.167 -5.859 1.00 1.00 C ATOM 1010 CG PRO A 69 73.002 5.315 -5.377 1.00 1.00 C ATOM 1011 CD PRO A 69 71.573 4.790 -5.184 1.00 1.00 C ATOM 0 HA PRO A 69 72.756 3.518 -7.677 1.00 1.00 H new ATOM 0 HB2 PRO A 69 74.286 3.632 -5.027 1.00 1.00 H new ATOM 0 HB3 PRO A 69 74.638 4.505 -6.505 1.00 1.00 H new ATOM 0 HG2 PRO A 69 73.398 5.709 -4.441 1.00 1.00 H new ATOM 0 HG3 PRO A 69 73.019 6.132 -6.099 1.00 1.00 H new ATOM 0 HD2 PRO A 69 71.331 4.671 -4.128 1.00 1.00 H new ATOM 0 HD3 PRO A 69 70.836 5.475 -5.604 1.00 1.00 H new ATOM 1019 N TRP A 70 73.098 1.099 -5.539 1.00 1.00 N ATOM 1020 CA TRP A 70 73.540 -0.326 -5.510 1.00 1.00 C ATOM 1021 C TRP A 70 72.807 -1.099 -6.608 1.00 1.00 C ATOM 1022 O TRP A 70 73.044 -2.271 -6.824 1.00 1.00 O ATOM 1023 CB TRP A 70 73.220 -0.945 -4.145 1.00 1.00 C ATOM 1024 CG TRP A 70 73.549 -2.403 -4.167 1.00 1.00 C ATOM 1025 CD1 TRP A 70 74.574 -2.958 -4.853 1.00 1.00 C ATOM 1026 CD2 TRP A 70 72.871 -3.500 -3.487 1.00 1.00 C ATOM 1027 NE1 TRP A 70 74.570 -4.323 -4.639 1.00 1.00 N ATOM 1028 CE2 TRP A 70 73.540 -4.707 -3.804 1.00 1.00 C ATOM 1029 CE3 TRP A 70 71.754 -3.565 -2.637 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 73.113 -5.936 -3.293 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 71.322 -4.796 -2.121 1.00 1.00 C ATOM 1032 CH2 TRP A 70 71.999 -5.979 -2.448 1.00 1.00 C ATOM 0 H TRP A 70 72.644 1.435 -4.690 1.00 1.00 H new ATOM 0 HA TRP A 70 74.616 -0.376 -5.678 1.00 1.00 H new ATOM 0 HB2 TRP A 70 73.792 -0.444 -3.364 1.00 1.00 H new ATOM 0 HB3 TRP A 70 72.166 -0.803 -3.908 1.00 1.00 H new ATOM 0 HD1 TRP A 70 75.281 -2.421 -5.468 1.00 1.00 H new ATOM 0 HE1 TRP A 70 75.246 -4.968 -5.048 1.00 1.00 H new ATOM 0 HE3 TRP A 70 71.224 -2.660 -2.379 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 73.638 -6.844 -3.548 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 70.463 -4.832 -1.468 1.00 1.00 H new ATOM 0 HH2 TRP A 70 71.661 -6.923 -2.048 1.00 1.00 H new ATOM 1043 N GLU A 71 71.915 -0.446 -7.305 1.00 1.00 N ATOM 1044 CA GLU A 71 71.160 -1.131 -8.392 1.00 1.00 C ATOM 1045 C GLU A 71 71.820 -0.829 -9.741 1.00 1.00 C ATOM 1046 O GLU A 71 71.893 -1.675 -10.610 1.00 1.00 O ATOM 1047 CB GLU A 71 69.717 -0.618 -8.404 1.00 1.00 C ATOM 1048 CG GLU A 71 68.933 -1.270 -7.263 1.00 1.00 C ATOM 1049 CD GLU A 71 68.598 -2.716 -7.634 1.00 1.00 C ATOM 1050 OE1 GLU A 71 67.715 -2.907 -8.455 1.00 1.00 O ATOM 1051 OE2 GLU A 71 69.230 -3.608 -7.092 1.00 1.00 O ATOM 0 H GLU A 71 71.677 0.536 -7.167 1.00 1.00 H new ATOM 0 HA GLU A 71 71.165 -2.207 -8.219 1.00 1.00 H new ATOM 0 HB2 GLU A 71 69.705 0.466 -8.295 1.00 1.00 H new ATOM 0 HB3 GLU A 71 69.246 -0.847 -9.360 1.00 1.00 H new ATOM 0 HG2 GLU A 71 69.519 -1.246 -6.344 1.00 1.00 H new ATOM 0 HG3 GLU A 71 68.017 -0.711 -7.071 1.00 1.00 H new ATOM 1058 N ALA A 72 72.295 0.373 -9.925 1.00 1.00 N ATOM 1059 CA ALA A 72 72.943 0.731 -11.219 1.00 1.00 C ATOM 1060 C ALA A 72 74.358 0.149 -11.273 1.00 1.00 C ATOM 1061 O ALA A 72 74.798 -0.338 -12.296 1.00 1.00 O ATOM 1062 CB ALA A 72 73.015 2.254 -11.348 1.00 1.00 C ATOM 0 H ALA A 72 72.262 1.123 -9.235 1.00 1.00 H new ATOM 0 HA ALA A 72 72.355 0.320 -12.039 1.00 1.00 H new ATOM 0 HB1 ALA A 72 73.489 2.517 -12.294 1.00 1.00 H new ATOM 0 HB2 ALA A 72 72.008 2.670 -11.319 1.00 1.00 H new ATOM 0 HB3 ALA A 72 73.600 2.662 -10.524 1.00 1.00 H new ATOM 1068 N CYS A 73 75.078 0.201 -10.186 1.00 1.00 N ATOM 1069 CA CYS A 73 76.465 -0.345 -10.187 1.00 1.00 C ATOM 1070 C CYS A 73 76.416 -1.874 -10.235 1.00 1.00 C ATOM 1071 O CYS A 73 77.081 -2.550 -9.476 1.00 1.00 O ATOM 1072 CB CYS A 73 77.193 0.104 -8.917 1.00 1.00 C ATOM 1073 SG CYS A 73 76.544 -0.808 -7.495 1.00 1.00 S ATOM 0 H CYS A 73 74.767 0.597 -9.299 1.00 1.00 H new ATOM 0 HA CYS A 73 76.998 0.027 -11.062 1.00 1.00 H new ATOM 0 HB2 CYS A 73 78.264 -0.072 -9.017 1.00 1.00 H new ATOM 0 HB3 CYS A 73 77.059 1.175 -8.768 1.00 1.00 H new ATOM 0 HG CYS A 73 76.515 -2.078 -7.771 1.00 1.00 H new ATOM 1078 N ASN A 74 75.636 -2.427 -11.124 1.00 1.00 N ATOM 1079 CA ASN A 74 75.550 -3.912 -11.218 1.00 1.00 C ATOM 1080 C ASN A 74 76.896 -4.471 -11.689 1.00 1.00 C ATOM 1081 O ASN A 74 77.023 -4.957 -12.795 1.00 1.00 O ATOM 1082 CB ASN A 74 74.459 -4.298 -12.220 1.00 1.00 C ATOM 1083 CG ASN A 74 74.298 -5.819 -12.240 1.00 1.00 C ATOM 1084 OD1 ASN A 74 75.078 -6.556 -11.497 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 73.453 -6.343 -12.939 1.00 1.00 N flip ATOM 0 H ASN A 74 75.055 -1.915 -11.788 1.00 1.00 H new ATOM 0 HA ASN A 74 75.306 -4.325 -10.239 1.00 1.00 H new ATOM 0 HB2 ASN A 74 73.516 -3.826 -11.946 1.00 1.00 H new ATOM 0 HB3 ASN A 74 74.720 -3.936 -13.215 1.00 1.00 H new ATOM 0 HD21 ASN A 74 72.843 -5.768 -13.520 1.00 1.00 H new ATOM 0 HD22 ASN A 74 73.354 -7.358 -12.945 1.00 1.00 H new ATOM 1092 N HIS A 75 77.901 -4.404 -10.858 1.00 1.00 N ATOM 1093 CA HIS A 75 79.238 -4.929 -11.257 1.00 1.00 C ATOM 1094 C HIS A 75 80.091 -5.154 -10.006 1.00 1.00 C ATOM 1095 O HIS A 75 81.273 -5.421 -10.089 1.00 1.00 O ATOM 1096 CB HIS A 75 79.933 -3.917 -12.172 1.00 1.00 C ATOM 1097 CG HIS A 75 79.330 -3.987 -13.548 1.00 1.00 C ATOM 1098 ND1 HIS A 75 79.192 -5.025 -14.438 1.00 1.00 N flip ATOM 1099 CD2 HIS A 75 78.769 -2.879 -14.166 1.00 1.00 C flip ATOM 1100 CE1 HIS A 75 78.556 -4.566 -15.588 1.00 1.00 C flip ATOM 1101 NE2 HIS A 75 78.323 -3.270 -15.374 1.00 1.00 N flip ATOM 0 H HIS A 75 77.854 -4.008 -9.919 1.00 1.00 H new ATOM 0 HA HIS A 75 79.113 -5.873 -11.788 1.00 1.00 H new ATOM 0 HB2 HIS A 75 79.825 -2.911 -11.767 1.00 1.00 H new ATOM 0 HB3 HIS A 75 81.001 -4.128 -12.220 1.00 1.00 H new ATOM 0 HD2 HIS A 75 78.702 -1.883 -13.753 1.00 1.00 H new ATOM 0 HE1 HIS A 75 78.304 -5.139 -16.468 1.00 1.00 H new ATOM 0 HE2 HIS A 75 77.864 -2.652 -16.043 1.00 1.00 H new ATOM 1110 N CYS A 76 79.499 -5.046 -8.846 1.00 1.00 N ATOM 1111 CA CYS A 76 80.269 -5.250 -7.586 1.00 1.00 C ATOM 1112 C CYS A 76 79.981 -6.649 -7.036 1.00 1.00 C ATOM 1113 O CYS A 76 80.651 -7.126 -6.142 1.00 1.00 O ATOM 1114 CB CYS A 76 79.848 -4.191 -6.560 1.00 1.00 C ATOM 1115 SG CYS A 76 80.045 -4.853 -4.887 1.00 1.00 S ATOM 0 H CYS A 76 78.512 -4.824 -8.718 1.00 1.00 H new ATOM 0 HA CYS A 76 81.336 -5.156 -7.786 1.00 1.00 H new ATOM 0 HB2 CYS A 76 80.454 -3.293 -6.680 1.00 1.00 H new ATOM 0 HB3 CYS A 76 78.811 -3.901 -6.727 1.00 1.00 H new ATOM 0 HG CYS A 76 80.698 -5.976 -4.939 1.00 1.00 H new ATOM 1120 N GLU A 77 78.988 -7.310 -7.563 1.00 1.00 N ATOM 1121 CA GLU A 77 78.658 -8.675 -7.068 1.00 1.00 C ATOM 1122 C GLU A 77 79.810 -9.631 -7.387 1.00 1.00 C ATOM 1123 O GLU A 77 79.858 -10.231 -8.443 1.00 1.00 O ATOM 1124 CB GLU A 77 77.379 -9.169 -7.749 1.00 1.00 C ATOM 1125 CG GLU A 77 76.209 -8.263 -7.359 1.00 1.00 C ATOM 1126 CD GLU A 77 74.890 -8.991 -7.621 1.00 1.00 C ATOM 1127 OE1 GLU A 77 74.422 -9.671 -6.722 1.00 1.00 O ATOM 1128 OE2 GLU A 77 74.369 -8.857 -8.716 1.00 1.00 O ATOM 0 H GLU A 77 78.391 -6.964 -8.314 1.00 1.00 H new ATOM 0 HA GLU A 77 78.506 -8.642 -5.989 1.00 1.00 H new ATOM 0 HB2 GLU A 77 77.508 -9.169 -8.831 1.00 1.00 H new ATOM 0 HB3 GLU A 77 77.171 -10.197 -7.453 1.00 1.00 H new ATOM 0 HG2 GLU A 77 76.283 -7.989 -6.307 1.00 1.00 H new ATOM 0 HG3 GLU A 77 76.246 -7.337 -7.933 1.00 1.00 H new ATOM 1135 N LEU A 78 80.736 -9.781 -6.479 1.00 1.00 N ATOM 1136 CA LEU A 78 81.882 -10.703 -6.723 1.00 1.00 C ATOM 1137 C LEU A 78 82.703 -10.199 -7.916 1.00 1.00 C ATOM 1138 O LEU A 78 82.348 -10.408 -9.058 1.00 1.00 O ATOM 1139 CB LEU A 78 81.341 -12.108 -7.020 1.00 1.00 C ATOM 1140 CG LEU A 78 82.395 -13.154 -6.655 1.00 1.00 C ATOM 1141 CD1 LEU A 78 83.716 -12.813 -7.347 1.00 1.00 C ATOM 1142 CD2 LEU A 78 82.603 -13.160 -5.139 1.00 1.00 C ATOM 0 H LEU A 78 80.748 -9.304 -5.577 1.00 1.00 H new ATOM 0 HA LEU A 78 82.522 -10.737 -5.841 1.00 1.00 H new ATOM 0 HB2 LEU A 78 80.428 -12.284 -6.452 1.00 1.00 H new ATOM 0 HB3 LEU A 78 81.081 -12.193 -8.075 1.00 1.00 H new ATOM 0 HG LEU A 78 82.057 -14.138 -6.981 1.00 1.00 H new ATOM 0 HD11 LEU A 78 84.467 -13.559 -7.086 1.00 1.00 H new ATOM 0 HD12 LEU A 78 83.570 -12.807 -8.427 1.00 1.00 H new ATOM 0 HD13 LEU A 78 84.054 -11.829 -7.021 1.00 1.00 H new ATOM 0 HD21 LEU A 78 83.354 -13.905 -4.878 1.00 1.00 H new ATOM 0 HD22 LEU A 78 82.940 -12.176 -4.814 1.00 1.00 H new ATOM 0 HD23 LEU A 78 81.663 -13.403 -4.644 1.00 1.00 H new