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 Single : A 60 CYS SG : rot 180:sc= -1.19! USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= -1.21 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -0.0104 X(o=-0.01,f=0) USER MOD Single : A 75 HIS : no HD1:sc= -0.133 X(o=-0.13,f=-0.3) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 64.694 7.014 2.948 1.00 1.00 N ATOM 878 CA GLY A 59 63.975 5.811 2.442 1.00 1.00 C ATOM 879 C GLY A 59 64.959 4.647 2.339 1.00 1.00 C ATOM 880 O GLY A 59 64.937 3.882 1.395 1.00 1.00 O ATOM 0 HA2 GLY A 59 63.156 5.553 3.113 1.00 1.00 H new ATOM 0 HA3 GLY A 59 63.535 6.019 1.467 1.00 1.00 H new ATOM 884 N CYS A 60 65.827 4.511 3.303 1.00 1.00 N ATOM 885 CA CYS A 60 66.819 3.401 3.262 1.00 1.00 C ATOM 886 C CYS A 60 67.570 3.344 4.595 1.00 1.00 C ATOM 887 O CYS A 60 68.236 2.376 4.902 1.00 1.00 O ATOM 888 CB CYS A 60 67.811 3.643 2.118 1.00 1.00 C ATOM 889 SG CYS A 60 67.728 5.377 1.605 1.00 1.00 S ATOM 0 H CYS A 60 65.892 5.121 4.118 1.00 1.00 H new ATOM 0 HA CYS A 60 66.304 2.455 3.096 1.00 1.00 H new ATOM 0 HB2 CYS A 60 68.822 3.396 2.441 1.00 1.00 H new ATOM 0 HB3 CYS A 60 67.577 2.992 1.276 1.00 1.00 H new ATOM 0 HG CYS A 60 68.570 5.584 0.636 1.00 1.00 H new ATOM 894 N GLY A 61 67.463 4.373 5.390 1.00 1.00 N ATOM 895 CA GLY A 61 68.165 4.373 6.704 1.00 1.00 C ATOM 896 C GLY A 61 67.424 3.445 7.666 1.00 1.00 C ATOM 897 O GLY A 61 67.928 3.086 8.712 1.00 1.00 O ATOM 0 H GLY A 61 66.921 5.213 5.187 1.00 1.00 H new ATOM 0 HA2 GLY A 61 69.196 4.041 6.580 1.00 1.00 H new ATOM 0 HA3 GLY A 61 68.203 5.384 7.110 1.00 1.00 H new ATOM 901 N THR A 62 66.228 3.051 7.313 1.00 1.00 N ATOM 902 CA THR A 62 65.437 2.141 8.193 1.00 1.00 C ATOM 903 C THR A 62 65.230 0.804 7.479 1.00 1.00 C ATOM 904 O THR A 62 65.439 -0.252 8.044 1.00 1.00 O ATOM 905 CB THR A 62 64.074 2.776 8.491 1.00 1.00 C ATOM 906 OG1 THR A 62 63.104 1.752 8.663 1.00 1.00 O ATOM 907 CG2 THR A 62 63.664 3.680 7.327 1.00 1.00 C ATOM 0 H THR A 62 65.763 3.323 6.447 1.00 1.00 H new ATOM 0 HA THR A 62 65.973 1.978 9.128 1.00 1.00 H new ATOM 0 HB THR A 62 64.141 3.370 9.402 1.00 1.00 H new ATOM 0 HG1 THR A 62 62.232 2.156 8.855 1.00 1.00 H new ATOM 0 HG21 THR A 62 62.695 4.131 7.540 1.00 1.00 H new ATOM 0 HG22 THR A 62 64.409 4.465 7.196 1.00 1.00 H new ATOM 0 HG23 THR A 62 63.596 3.089 6.414 1.00 1.00 H new ATOM 915 N ASP A 63 64.824 0.839 6.239 1.00 1.00 N ATOM 916 CA ASP A 63 64.606 -0.429 5.489 1.00 1.00 C ATOM 917 C ASP A 63 65.946 -1.154 5.327 1.00 1.00 C ATOM 918 O ASP A 63 66.030 -2.190 4.697 1.00 1.00 O ATOM 919 CB ASP A 63 63.999 -0.105 4.111 1.00 1.00 C ATOM 920 CG ASP A 63 65.012 -0.429 3.011 1.00 1.00 C ATOM 921 OD1 ASP A 63 66.116 0.086 3.081 1.00 1.00 O ATOM 922 OD2 ASP A 63 64.667 -1.185 2.119 1.00 1.00 O ATOM 0 H ASP A 63 64.634 1.692 5.713 1.00 1.00 H new ATOM 0 HA ASP A 63 63.918 -1.075 6.034 1.00 1.00 H new ATOM 0 HB2 ASP A 63 63.087 -0.682 3.960 1.00 1.00 H new ATOM 0 HB3 ASP A 63 63.721 0.948 4.064 1.00 1.00 H new ATOM 927 N ILE A 64 66.995 -0.612 5.887 1.00 1.00 N ATOM 928 CA ILE A 64 68.331 -1.264 5.762 1.00 1.00 C ATOM 929 C ILE A 64 68.605 -2.126 6.994 1.00 1.00 C ATOM 930 O ILE A 64 68.970 -3.276 6.884 1.00 1.00 O ATOM 931 CB ILE A 64 69.423 -0.192 5.636 1.00 1.00 C ATOM 932 CG1 ILE A 64 70.799 -0.855 5.726 1.00 1.00 C ATOM 933 CG2 ILE A 64 69.274 0.826 6.768 1.00 1.00 C ATOM 934 CD1 ILE A 64 71.881 0.161 5.355 1.00 1.00 C ATOM 0 H ILE A 64 66.984 0.254 6.426 1.00 1.00 H new ATOM 0 HA ILE A 64 68.337 -1.893 4.872 1.00 1.00 H new ATOM 0 HB ILE A 64 69.324 0.316 4.676 1.00 1.00 H new ATOM 0 HG12 ILE A 64 70.968 -1.230 6.735 1.00 1.00 H new ATOM 0 HG13 ILE A 64 70.846 -1.713 5.055 1.00 1.00 H new ATOM 0 HG21 ILE A 64 70.050 1.587 6.678 1.00 1.00 H new ATOM 0 HG22 ILE A 64 68.294 1.298 6.706 1.00 1.00 H new ATOM 0 HG23 ILE A 64 69.373 0.319 7.728 1.00 1.00 H new ATOM 0 HD11 ILE A 64 72.861 -0.312 5.419 1.00 1.00 H new ATOM 0 HD12 ILE A 64 71.715 0.515 4.337 1.00 1.00 H new ATOM 0 HD13 ILE A 64 71.839 1.005 6.044 1.00 1.00 H new ATOM 946 N THR A 65 68.445 -1.568 8.160 1.00 1.00 N ATOM 947 CA THR A 65 68.710 -2.338 9.411 1.00 1.00 C ATOM 948 C THR A 65 70.226 -2.526 9.553 1.00 1.00 C ATOM 949 O THR A 65 70.701 -3.472 10.146 1.00 1.00 O ATOM 950 CB THR A 65 67.957 -3.690 9.354 1.00 1.00 C ATOM 951 OG1 THR A 65 67.305 -3.919 10.595 1.00 1.00 O ATOM 952 CG2 THR A 65 68.952 -4.819 9.082 1.00 1.00 C ATOM 0 H THR A 65 68.140 -0.605 8.304 1.00 1.00 H new ATOM 0 HA THR A 65 68.347 -1.801 10.287 1.00 1.00 H new ATOM 0 HB THR A 65 67.217 -3.661 8.554 1.00 1.00 H new ATOM 0 HG1 THR A 65 66.826 -4.773 10.560 1.00 1.00 H new ATOM 0 HG21 THR A 65 68.421 -5.770 9.042 1.00 1.00 H new ATOM 0 HG22 THR A 65 69.452 -4.642 8.130 1.00 1.00 H new ATOM 0 HG23 THR A 65 69.694 -4.851 9.880 1.00 1.00 H new ATOM 960 N VAL A 66 70.983 -1.616 8.995 1.00 1.00 N ATOM 961 CA VAL A 66 72.471 -1.711 9.059 1.00 1.00 C ATOM 962 C VAL A 66 72.931 -2.818 8.111 1.00 1.00 C ATOM 963 O VAL A 66 73.994 -2.750 7.527 1.00 1.00 O ATOM 964 CB VAL A 66 72.931 -2.025 10.489 1.00 1.00 C ATOM 965 CG1 VAL A 66 74.420 -1.705 10.629 1.00 1.00 C ATOM 966 CG2 VAL A 66 72.132 -1.174 11.478 1.00 1.00 C ATOM 0 H VAL A 66 70.628 -0.802 8.492 1.00 1.00 H new ATOM 0 HA VAL A 66 72.908 -0.757 8.763 1.00 1.00 H new ATOM 0 HB VAL A 66 72.766 -3.082 10.700 1.00 1.00 H new ATOM 0 HG11 VAL A 66 74.746 -1.928 11.645 1.00 1.00 H new ATOM 0 HG12 VAL A 66 74.990 -2.310 9.924 1.00 1.00 H new ATOM 0 HG13 VAL A 66 74.586 -0.649 10.418 1.00 1.00 H new ATOM 0 HG21 VAL A 66 72.457 -1.396 12.494 1.00 1.00 H new ATOM 0 HG22 VAL A 66 72.298 -0.118 11.266 1.00 1.00 H new ATOM 0 HG23 VAL A 66 71.071 -1.401 11.379 1.00 1.00 H new ATOM 976 N ILE A 67 72.123 -3.830 7.945 1.00 1.00 N ATOM 977 CA ILE A 67 72.485 -4.946 7.023 1.00 1.00 C ATOM 978 C ILE A 67 71.261 -5.333 6.195 1.00 1.00 C ATOM 979 O ILE A 67 70.436 -6.116 6.622 1.00 1.00 O ATOM 980 CB ILE A 67 72.955 -6.159 7.826 1.00 1.00 C ATOM 981 CG1 ILE A 67 74.087 -5.739 8.766 1.00 1.00 C ATOM 982 CG2 ILE A 67 73.463 -7.240 6.870 1.00 1.00 C ATOM 983 CD1 ILE A 67 74.574 -6.956 9.555 1.00 1.00 C ATOM 0 H ILE A 67 71.222 -3.933 8.411 1.00 1.00 H new ATOM 0 HA ILE A 67 73.291 -4.619 6.365 1.00 1.00 H new ATOM 0 HB ILE A 67 72.123 -6.552 8.409 1.00 1.00 H new ATOM 0 HG12 ILE A 67 74.910 -5.311 8.193 1.00 1.00 H new ATOM 0 HG13 ILE A 67 73.738 -4.965 9.450 1.00 1.00 H new ATOM 0 HG21 ILE A 67 73.798 -8.104 7.443 1.00 1.00 H new ATOM 0 HG22 ILE A 67 72.658 -7.539 6.199 1.00 1.00 H new ATOM 0 HG23 ILE A 67 74.295 -6.847 6.286 1.00 1.00 H new ATOM 0 HD11 ILE A 67 75.380 -6.657 10.225 1.00 1.00 H new ATOM 0 HD12 ILE A 67 73.750 -7.364 10.140 1.00 1.00 H new ATOM 0 HD13 ILE A 67 74.939 -7.715 8.864 1.00 1.00 H new ATOM 995 N CYS A 68 71.132 -4.798 5.016 1.00 1.00 N ATOM 996 CA CYS A 68 69.958 -5.145 4.169 1.00 1.00 C ATOM 997 C CYS A 68 70.261 -6.425 3.385 1.00 1.00 C ATOM 998 O CYS A 68 71.399 -6.705 3.067 1.00 1.00 O ATOM 999 CB CYS A 68 69.684 -3.999 3.193 1.00 1.00 C ATOM 1000 SG CYS A 68 70.997 -3.940 1.949 1.00 1.00 S ATOM 0 H CYS A 68 71.788 -4.136 4.601 1.00 1.00 H new ATOM 0 HA CYS A 68 69.083 -5.304 4.799 1.00 1.00 H new ATOM 0 HB2 CYS A 68 68.717 -4.141 2.710 1.00 1.00 H new ATOM 0 HB3 CYS A 68 69.635 -3.052 3.731 1.00 1.00 H new ATOM 0 HG CYS A 68 70.764 -2.968 1.118 1.00 1.00 H new ATOM 1005 N PRO A 69 69.256 -7.204 3.065 1.00 1.00 N ATOM 1006 CA PRO A 69 69.449 -8.464 2.298 1.00 1.00 C ATOM 1007 C PRO A 69 70.468 -8.273 1.172 1.00 1.00 C ATOM 1008 O PRO A 69 71.201 -9.174 0.818 1.00 1.00 O ATOM 1009 CB PRO A 69 68.058 -8.753 1.734 1.00 1.00 C ATOM 1010 CG PRO A 69 67.107 -8.141 2.712 1.00 1.00 C ATOM 1011 CD PRO A 69 67.839 -6.976 3.389 1.00 1.00 C ATOM 0 HA PRO A 69 69.838 -9.278 2.910 1.00 1.00 H new ATOM 0 HB2 PRO A 69 67.937 -8.319 0.742 1.00 1.00 H new ATOM 0 HB3 PRO A 69 67.887 -9.825 1.636 1.00 1.00 H new ATOM 0 HG2 PRO A 69 66.208 -7.788 2.206 1.00 1.00 H new ATOM 0 HG3 PRO A 69 66.789 -8.877 3.451 1.00 1.00 H new ATOM 0 HD2 PRO A 69 67.493 -6.014 3.010 1.00 1.00 H new ATOM 0 HD3 PRO A 69 67.672 -6.973 4.466 1.00 1.00 H new ATOM 1019 N TRP A 70 70.520 -7.091 0.625 1.00 1.00 N ATOM 1020 CA TRP A 70 71.492 -6.804 -0.465 1.00 1.00 C ATOM 1021 C TRP A 70 72.897 -6.754 0.140 1.00 1.00 C ATOM 1022 O TRP A 70 73.874 -7.125 -0.481 1.00 1.00 O ATOM 1023 CB TRP A 70 71.146 -5.440 -1.076 1.00 1.00 C ATOM 1024 CG TRP A 70 71.614 -5.388 -2.495 1.00 1.00 C ATOM 1025 CD1 TRP A 70 72.507 -6.239 -3.050 1.00 1.00 C ATOM 1026 CD2 TRP A 70 71.230 -4.454 -3.546 1.00 1.00 C ATOM 1027 NE1 TRP A 70 72.696 -5.888 -4.374 1.00 1.00 N ATOM 1028 CE2 TRP A 70 71.932 -4.794 -4.728 1.00 1.00 C ATOM 1029 CE3 TRP A 70 70.351 -3.358 -3.590 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 71.766 -4.070 -5.911 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 70.182 -2.628 -4.776 1.00 1.00 C ATOM 1032 CH2 TRP A 70 70.887 -2.982 -5.934 1.00 1.00 C ATOM 0 H TRP A 70 69.926 -6.305 0.889 1.00 1.00 H new ATOM 0 HA TRP A 70 71.450 -7.574 -1.235 1.00 1.00 H new ATOM 0 HB2 TRP A 70 70.070 -5.274 -1.032 1.00 1.00 H new ATOM 0 HB3 TRP A 70 71.615 -4.643 -0.499 1.00 1.00 H new ATOM 0 HD1 TRP A 70 72.993 -7.059 -2.542 1.00 1.00 H new ATOM 0 HE1 TRP A 70 73.324 -6.378 -5.012 1.00 1.00 H new ATOM 0 HE3 TRP A 70 69.802 -3.076 -2.704 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 72.312 -4.348 -6.801 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 69.504 -1.788 -4.797 1.00 1.00 H new ATOM 0 HH2 TRP A 70 70.752 -2.415 -6.843 1.00 1.00 H new ATOM 1043 N GLU A 71 72.993 -6.291 1.356 1.00 1.00 N ATOM 1044 CA GLU A 71 74.316 -6.197 2.035 1.00 1.00 C ATOM 1045 C GLU A 71 74.838 -7.603 2.353 1.00 1.00 C ATOM 1046 O GLU A 71 75.600 -7.795 3.280 1.00 1.00 O ATOM 1047 CB GLU A 71 74.149 -5.404 3.341 1.00 1.00 C ATOM 1048 CG GLU A 71 75.182 -4.276 3.392 1.00 1.00 C ATOM 1049 CD GLU A 71 75.273 -3.731 4.819 1.00 1.00 C ATOM 1050 OE1 GLU A 71 74.475 -2.873 5.156 1.00 1.00 O ATOM 1051 OE2 GLU A 71 76.140 -4.182 5.549 1.00 1.00 O ATOM 0 H GLU A 71 72.202 -5.970 1.914 1.00 1.00 H new ATOM 0 HA GLU A 71 75.028 -5.693 1.382 1.00 1.00 H new ATOM 0 HB2 GLU A 71 73.142 -4.992 3.402 1.00 1.00 H new ATOM 0 HB3 GLU A 71 74.275 -6.065 4.198 1.00 1.00 H new ATOM 0 HG2 GLU A 71 76.156 -4.645 3.070 1.00 1.00 H new ATOM 0 HG3 GLU A 71 74.900 -3.479 2.704 1.00 1.00 H new ATOM 1058 N ALA A 72 74.437 -8.586 1.597 1.00 1.00 N ATOM 1059 CA ALA A 72 74.917 -9.969 1.868 1.00 1.00 C ATOM 1060 C ALA A 72 76.447 -9.980 1.851 1.00 1.00 C ATOM 1061 O ALA A 72 77.078 -10.860 2.399 1.00 1.00 O ATOM 1062 CB ALA A 72 74.383 -10.917 0.791 1.00 1.00 C ATOM 0 H ALA A 72 73.800 -8.492 0.806 1.00 1.00 H new ATOM 0 HA ALA A 72 74.559 -10.298 2.844 1.00 1.00 H new ATOM 0 HB1 ALA A 72 74.735 -11.929 0.990 1.00 1.00 H new ATOM 0 HB2 ALA A 72 73.293 -10.903 0.802 1.00 1.00 H new ATOM 0 HB3 ALA A 72 74.740 -10.595 -0.187 1.00 1.00 H new ATOM 1068 N CYS A 73 77.046 -8.998 1.233 1.00 1.00 N ATOM 1069 CA CYS A 73 78.534 -8.940 1.188 1.00 1.00 C ATOM 1070 C CYS A 73 79.057 -8.379 2.513 1.00 1.00 C ATOM 1071 O CYS A 73 79.940 -7.546 2.540 1.00 1.00 O ATOM 1072 CB CYS A 73 78.974 -8.030 0.040 1.00 1.00 C ATOM 1073 SG CYS A 73 78.561 -8.808 -1.541 1.00 1.00 S ATOM 0 H CYS A 73 76.568 -8.233 0.757 1.00 1.00 H new ATOM 0 HA CYS A 73 78.935 -9.941 1.030 1.00 1.00 H new ATOM 0 HB2 CYS A 73 78.481 -7.061 0.120 1.00 1.00 H new ATOM 0 HB3 CYS A 73 80.047 -7.847 0.098 1.00 1.00 H new ATOM 0 HG CYS A 73 78.933 -8.033 -2.516 1.00 1.00 H new ATOM 1078 N ASN A 74 78.509 -8.825 3.611 1.00 1.00 N ATOM 1079 CA ASN A 74 78.961 -8.314 4.937 1.00 1.00 C ATOM 1080 C ASN A 74 80.491 -8.283 4.993 1.00 1.00 C ATOM 1081 O ASN A 74 81.086 -7.271 5.303 1.00 1.00 O ATOM 1082 CB ASN A 74 78.431 -9.230 6.042 1.00 1.00 C ATOM 1083 CG ASN A 74 78.904 -8.715 7.403 1.00 1.00 C ATOM 1084 OD1 ASN A 74 78.324 -7.800 7.954 1.00 1.00 O ATOM 1085 ND2 ASN A 74 79.940 -9.267 7.972 1.00 1.00 N ATOM 0 H ASN A 74 77.766 -9.523 3.647 1.00 1.00 H new ATOM 0 HA ASN A 74 78.578 -7.304 5.080 1.00 1.00 H new ATOM 0 HB2 ASN A 74 77.342 -9.261 6.012 1.00 1.00 H new ATOM 0 HB3 ASN A 74 78.784 -10.249 5.884 1.00 1.00 H new ATOM 0 HD21 ASN A 74 80.263 -8.931 8.879 1.00 1.00 H new ATOM 0 HD22 ASN A 74 80.427 -10.035 7.510 1.00 1.00 H new ATOM 1092 N HIS A 75 81.132 -9.383 4.701 1.00 1.00 N ATOM 1093 CA HIS A 75 82.623 -9.413 4.744 1.00 1.00 C ATOM 1094 C HIS A 75 83.180 -8.155 4.071 1.00 1.00 C ATOM 1095 O HIS A 75 84.154 -7.580 4.515 1.00 1.00 O ATOM 1096 CB HIS A 75 83.130 -10.657 4.010 1.00 1.00 C ATOM 1097 CG HIS A 75 84.547 -10.943 4.426 1.00 1.00 C ATOM 1098 ND1 HIS A 75 85.549 -11.207 3.505 1.00 1.00 N ATOM 1099 CD2 HIS A 75 85.145 -11.009 5.662 1.00 1.00 C ATOM 1100 CE1 HIS A 75 86.687 -11.419 4.190 1.00 1.00 C ATOM 1101 NE2 HIS A 75 86.495 -11.310 5.506 1.00 1.00 N ATOM 0 H HIS A 75 80.688 -10.262 4.435 1.00 1.00 H new ATOM 0 HA HIS A 75 82.956 -9.445 5.781 1.00 1.00 H new ATOM 0 HB2 HIS A 75 82.493 -11.512 4.238 1.00 1.00 H new ATOM 0 HB3 HIS A 75 83.081 -10.502 2.932 1.00 1.00 H new ATOM 0 HD2 HIS A 75 84.645 -10.852 6.607 1.00 1.00 H new ATOM 0 HE1 HIS A 75 87.638 -11.649 3.732 1.00 1.00 H new ATOM 0 HE2 HIS A 75 87.191 -11.423 6.243 1.00 1.00 H new ATOM 1110 N CYS A 76 82.562 -7.721 3.006 1.00 1.00 N ATOM 1111 CA CYS A 76 83.044 -6.497 2.305 1.00 1.00 C ATOM 1112 C CYS A 76 84.333 -6.813 1.541 1.00 1.00 C ATOM 1113 O CYS A 76 85.329 -6.128 1.670 1.00 1.00 O ATOM 1114 CB CYS A 76 83.307 -5.389 3.332 1.00 1.00 C ATOM 1115 SG CYS A 76 82.757 -3.801 2.660 1.00 1.00 S ATOM 0 H CYS A 76 81.742 -8.163 2.590 1.00 1.00 H new ATOM 0 HA CYS A 76 82.284 -6.161 1.599 1.00 1.00 H new ATOM 0 HB2 CYS A 76 82.778 -5.606 4.260 1.00 1.00 H new ATOM 0 HB3 CYS A 76 84.369 -5.346 3.573 1.00 1.00 H new ATOM 0 HG CYS A 76 82.978 -2.861 3.531 1.00 1.00 H new ATOM 1120 N GLU A 77 84.322 -7.841 0.737 1.00 1.00 N ATOM 1121 CA GLU A 77 85.546 -8.189 -0.039 1.00 1.00 C ATOM 1122 C GLU A 77 85.984 -6.972 -0.856 1.00 1.00 C ATOM 1123 O GLU A 77 85.474 -5.882 -0.684 1.00 1.00 O ATOM 1124 CB GLU A 77 85.242 -9.353 -0.988 1.00 1.00 C ATOM 1125 CG GLU A 77 85.134 -10.654 -0.190 1.00 1.00 C ATOM 1126 CD GLU A 77 83.739 -10.759 0.429 1.00 1.00 C ATOM 1127 OE1 GLU A 77 82.975 -9.820 0.282 1.00 1.00 O ATOM 1128 OE2 GLU A 77 83.459 -11.778 1.039 1.00 1.00 O ATOM 0 H GLU A 77 83.521 -8.453 0.584 1.00 1.00 H new ATOM 0 HA GLU A 77 86.341 -8.481 0.647 1.00 1.00 H new ATOM 0 HB2 GLU A 77 84.311 -9.165 -1.523 1.00 1.00 H new ATOM 0 HB3 GLU A 77 86.029 -9.439 -1.737 1.00 1.00 H new ATOM 0 HG2 GLU A 77 85.320 -11.509 -0.841 1.00 1.00 H new ATOM 0 HG3 GLU A 77 85.893 -10.678 0.592 1.00 1.00 H new ATOM 1135 N LEU A 78 86.923 -7.147 -1.744 1.00 1.00 N ATOM 1136 CA LEU A 78 87.387 -5.997 -2.570 1.00 1.00 C ATOM 1137 C LEU A 78 88.269 -6.503 -3.715 1.00 1.00 C ATOM 1138 O LEU A 78 88.898 -5.733 -4.413 1.00 1.00 O ATOM 1139 CB LEU A 78 88.163 -4.998 -1.691 1.00 1.00 C ATOM 1140 CG LEU A 78 89.488 -5.614 -1.238 1.00 1.00 C ATOM 1141 CD1 LEU A 78 89.266 -7.078 -0.853 1.00 1.00 C ATOM 1142 CD2 LEU A 78 90.502 -5.537 -2.382 1.00 1.00 C ATOM 0 H LEU A 78 87.388 -8.035 -1.933 1.00 1.00 H new ATOM 0 HA LEU A 78 86.523 -5.487 -2.994 1.00 1.00 H new ATOM 0 HB2 LEU A 78 88.352 -4.081 -2.249 1.00 1.00 H new ATOM 0 HB3 LEU A 78 87.564 -4.725 -0.822 1.00 1.00 H new ATOM 0 HG LEU A 78 89.868 -5.065 -0.376 1.00 1.00 H new ATOM 0 HD11 LEU A 78 90.210 -7.517 -0.530 1.00 1.00 H new ATOM 0 HD12 LEU A 78 88.543 -7.135 -0.039 1.00 1.00 H new ATOM 0 HD13 LEU A 78 88.887 -7.627 -1.715 1.00 1.00 H new ATOM 0 HD21 LEU A 78 91.447 -5.976 -2.061 1.00 1.00 H new ATOM 0 HD22 LEU A 78 90.121 -6.086 -3.243 1.00 1.00 H new ATOM 0 HD23 LEU A 78 90.661 -4.495 -2.658 1.00 1.00 H new