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 USER MOD Single : A 62 THR OG1 : rot 44:sc= 0.297 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.00144 USER MOD Single : A 68 CYS SG : rot 180:sc= -2.36! USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -0.188 X(o=-0.19,f=-0.5) USER MOD Single : A 75 HIS :FLIP no HD1:sc= -0.569 F(o=-1.2,f=-0.57) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 68.825 6.955 6.571 1.00 1.00 N ATOM 878 CA GLY A 59 67.867 6.038 5.890 1.00 1.00 C ATOM 879 C GLY A 59 68.109 6.086 4.380 1.00 1.00 C ATOM 880 O GLY A 59 68.112 5.073 3.709 1.00 1.00 O ATOM 0 HA2 GLY A 59 67.995 5.020 6.258 1.00 1.00 H new ATOM 0 HA3 GLY A 59 66.842 6.332 6.115 1.00 1.00 H new ATOM 884 N CYS A 60 68.315 7.257 3.843 1.00 1.00 N ATOM 885 CA CYS A 60 68.561 7.373 2.378 1.00 1.00 C ATOM 886 C CYS A 60 67.464 6.631 1.613 1.00 1.00 C ATOM 887 O CYS A 60 66.499 6.165 2.185 1.00 1.00 O ATOM 888 CB CYS A 60 69.921 6.759 2.040 1.00 1.00 C ATOM 889 SG CYS A 60 71.239 7.811 2.698 1.00 1.00 S ATOM 0 H CYS A 60 68.324 8.139 4.356 1.00 1.00 H new ATOM 0 HA CYS A 60 68.554 8.425 2.092 1.00 1.00 H new ATOM 0 HB2 CYS A 60 69.995 5.757 2.464 1.00 1.00 H new ATOM 0 HB3 CYS A 60 70.028 6.657 0.960 1.00 1.00 H new ATOM 0 HG CYS A 60 72.395 7.288 2.413 1.00 1.00 H new ATOM 894 N GLY A 61 67.609 6.517 0.321 1.00 1.00 N ATOM 895 CA GLY A 61 66.582 5.806 -0.491 1.00 1.00 C ATOM 896 C GLY A 61 67.103 5.635 -1.918 1.00 1.00 C ATOM 897 O GLY A 61 67.332 4.535 -2.378 1.00 1.00 O ATOM 0 H GLY A 61 68.398 6.887 -0.209 1.00 1.00 H new ATOM 0 HA2 GLY A 61 66.363 4.833 -0.052 1.00 1.00 H new ATOM 0 HA3 GLY A 61 65.650 6.371 -0.496 1.00 1.00 H new ATOM 901 N THR A 62 67.301 6.720 -2.617 1.00 1.00 N ATOM 902 CA THR A 62 67.817 6.631 -4.013 1.00 1.00 C ATOM 903 C THR A 62 67.040 5.568 -4.792 1.00 1.00 C ATOM 904 O THR A 62 67.309 4.389 -4.688 1.00 1.00 O ATOM 905 CB THR A 62 69.301 6.253 -3.982 1.00 1.00 C ATOM 906 OG1 THR A 62 69.491 5.160 -3.095 1.00 1.00 O ATOM 907 CG2 THR A 62 70.125 7.450 -3.504 1.00 1.00 C ATOM 0 H THR A 62 67.127 7.667 -2.280 1.00 1.00 H new ATOM 0 HA THR A 62 67.691 7.597 -4.503 1.00 1.00 H new ATOM 0 HB THR A 62 69.625 5.969 -4.983 1.00 1.00 H new ATOM 0 HG1 THR A 62 68.792 4.490 -3.247 1.00 1.00 H new ATOM 0 HG21 THR A 62 71.181 7.180 -3.482 1.00 1.00 H new ATOM 0 HG22 THR A 62 69.979 8.288 -4.186 1.00 1.00 H new ATOM 0 HG23 THR A 62 69.803 7.737 -2.503 1.00 1.00 H new ATOM 915 N ASP A 63 66.085 5.978 -5.583 1.00 1.00 N ATOM 916 CA ASP A 63 65.305 4.989 -6.379 1.00 1.00 C ATOM 917 C ASP A 63 66.213 4.411 -7.466 1.00 1.00 C ATOM 918 O ASP A 63 65.878 4.401 -8.633 1.00 1.00 O ATOM 919 CB ASP A 63 64.105 5.683 -7.026 1.00 1.00 C ATOM 920 CG ASP A 63 64.562 6.988 -7.680 1.00 1.00 C ATOM 921 OD1 ASP A 63 65.438 6.929 -8.527 1.00 1.00 O ATOM 922 OD2 ASP A 63 64.027 8.025 -7.324 1.00 1.00 O ATOM 0 H ASP A 63 65.812 6.952 -5.712 1.00 1.00 H new ATOM 0 HA ASP A 63 64.945 4.190 -5.731 1.00 1.00 H new ATOM 0 HB2 ASP A 63 63.652 5.029 -7.771 1.00 1.00 H new ATOM 0 HB3 ASP A 63 63.342 5.888 -6.275 1.00 1.00 H new ATOM 927 N ILE A 64 67.367 3.941 -7.082 1.00 1.00 N ATOM 928 CA ILE A 64 68.322 3.371 -8.072 1.00 1.00 C ATOM 929 C ILE A 64 68.612 4.391 -9.161 1.00 1.00 C ATOM 930 O ILE A 64 68.074 4.320 -10.248 1.00 1.00 O ATOM 931 CB ILE A 64 67.742 2.119 -8.723 1.00 1.00 C ATOM 932 CG1 ILE A 64 67.381 1.102 -7.638 1.00 1.00 C ATOM 933 CG2 ILE A 64 68.778 1.508 -9.668 1.00 1.00 C ATOM 934 CD1 ILE A 64 65.859 1.002 -7.518 1.00 1.00 C ATOM 0 H ILE A 64 67.692 3.928 -6.115 1.00 1.00 H new ATOM 0 HA ILE A 64 69.240 3.113 -7.544 1.00 1.00 H new ATOM 0 HB ILE A 64 66.848 2.384 -9.287 1.00 1.00 H new ATOM 0 HG12 ILE A 64 67.802 0.127 -7.884 1.00 1.00 H new ATOM 0 HG13 ILE A 64 67.813 1.404 -6.684 1.00 1.00 H new ATOM 0 HG21 ILE A 64 68.364 0.614 -10.133 1.00 1.00 H new ATOM 0 HG22 ILE A 64 69.037 2.232 -10.441 1.00 1.00 H new ATOM 0 HG23 ILE A 64 69.673 1.243 -9.105 1.00 1.00 H new ATOM 0 HD11 ILE A 64 65.602 0.278 -6.745 1.00 1.00 H new ATOM 0 HD12 ILE A 64 65.450 1.977 -7.252 1.00 1.00 H new ATOM 0 HD13 ILE A 64 65.439 0.680 -8.471 1.00 1.00 H new ATOM 946 N THR A 65 69.470 5.330 -8.895 1.00 1.00 N ATOM 947 CA THR A 65 69.791 6.326 -9.945 1.00 1.00 C ATOM 948 C THR A 65 70.244 5.571 -11.192 1.00 1.00 C ATOM 949 O THR A 65 70.222 6.088 -12.290 1.00 1.00 O ATOM 950 CB THR A 65 70.910 7.251 -9.460 1.00 1.00 C ATOM 951 OG1 THR A 65 70.627 7.679 -8.136 1.00 1.00 O ATOM 952 CG2 THR A 65 71.006 8.467 -10.383 1.00 1.00 C ATOM 0 H THR A 65 69.957 5.450 -8.007 1.00 1.00 H new ATOM 0 HA THR A 65 68.914 6.933 -10.170 1.00 1.00 H new ATOM 0 HB THR A 65 71.858 6.713 -9.473 1.00 1.00 H new ATOM 0 HG1 THR A 65 71.343 8.270 -7.823 1.00 1.00 H new ATOM 0 HG21 THR A 65 71.803 9.125 -10.036 1.00 1.00 H new ATOM 0 HG22 THR A 65 71.224 8.137 -11.399 1.00 1.00 H new ATOM 0 HG23 THR A 65 70.059 9.007 -10.373 1.00 1.00 H new ATOM 960 N VAL A 66 70.643 4.338 -11.021 1.00 1.00 N ATOM 961 CA VAL A 66 71.093 3.523 -12.183 1.00 1.00 C ATOM 962 C VAL A 66 71.048 2.037 -11.808 1.00 1.00 C ATOM 963 O VAL A 66 70.175 1.305 -12.229 1.00 1.00 O ATOM 964 CB VAL A 66 72.534 3.910 -12.564 1.00 1.00 C ATOM 965 CG1 VAL A 66 72.505 4.928 -13.706 1.00 1.00 C ATOM 966 CG2 VAL A 66 73.232 4.527 -11.350 1.00 1.00 C ATOM 0 H VAL A 66 70.676 3.860 -10.121 1.00 1.00 H new ATOM 0 HA VAL A 66 70.434 3.709 -13.031 1.00 1.00 H new ATOM 0 HB VAL A 66 73.077 3.021 -12.884 1.00 1.00 H new ATOM 0 HG11 VAL A 66 73.525 5.202 -13.975 1.00 1.00 H new ATOM 0 HG12 VAL A 66 72.006 4.491 -14.571 1.00 1.00 H new ATOM 0 HG13 VAL A 66 71.963 5.818 -13.386 1.00 1.00 H new ATOM 0 HG21 VAL A 66 74.252 4.802 -11.618 1.00 1.00 H new ATOM 0 HG22 VAL A 66 72.689 5.416 -11.031 1.00 1.00 H new ATOM 0 HG23 VAL A 66 73.253 3.803 -10.535 1.00 1.00 H new ATOM 976 N ILE A 67 71.993 1.588 -11.025 1.00 1.00 N ATOM 977 CA ILE A 67 72.025 0.151 -10.620 1.00 1.00 C ATOM 978 C ILE A 67 72.389 0.023 -9.136 1.00 1.00 C ATOM 979 O ILE A 67 73.550 0.002 -8.778 1.00 1.00 O ATOM 980 CB ILE A 67 73.068 -0.591 -11.459 1.00 1.00 C ATOM 981 CG1 ILE A 67 72.793 -0.346 -12.944 1.00 1.00 C ATOM 982 CG2 ILE A 67 72.986 -2.090 -11.167 1.00 1.00 C ATOM 983 CD1 ILE A 67 73.852 -1.064 -13.785 1.00 1.00 C ATOM 0 H ILE A 67 72.749 2.158 -10.646 1.00 1.00 H new ATOM 0 HA ILE A 67 71.038 -0.282 -10.783 1.00 1.00 H new ATOM 0 HB ILE A 67 74.064 -0.226 -11.207 1.00 1.00 H new ATOM 0 HG12 ILE A 67 71.799 -0.708 -13.205 1.00 1.00 H new ATOM 0 HG13 ILE A 67 72.808 0.723 -13.156 1.00 1.00 H new ATOM 0 HG21 ILE A 67 73.729 -2.618 -11.765 1.00 1.00 H new ATOM 0 HG22 ILE A 67 73.180 -2.266 -10.109 1.00 1.00 H new ATOM 0 HG23 ILE A 67 71.991 -2.456 -11.419 1.00 1.00 H new ATOM 0 HD11 ILE A 67 73.656 -0.890 -14.843 1.00 1.00 H new ATOM 0 HD12 ILE A 67 74.840 -0.680 -13.531 1.00 1.00 H new ATOM 0 HD13 ILE A 67 73.815 -2.134 -13.581 1.00 1.00 H new ATOM 995 N CYS A 68 71.419 -0.085 -8.271 1.00 1.00 N ATOM 996 CA CYS A 68 71.734 -0.237 -6.820 1.00 1.00 C ATOM 997 C CYS A 68 71.911 -1.727 -6.503 1.00 1.00 C ATOM 998 O CYS A 68 71.495 -2.578 -7.263 1.00 1.00 O ATOM 999 CB CYS A 68 70.585 0.340 -5.988 1.00 1.00 C ATOM 1000 SG CYS A 68 70.764 2.138 -5.875 1.00 1.00 S ATOM 0 H CYS A 68 70.426 -0.075 -8.503 1.00 1.00 H new ATOM 0 HA CYS A 68 72.652 0.298 -6.579 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.628 0.087 -6.445 1.00 1.00 H new ATOM 0 HB3 CYS A 68 70.588 -0.100 -4.991 1.00 1.00 H new ATOM 0 HG CYS A 68 69.787 2.628 -5.171 1.00 1.00 H new ATOM 1005 N PRO A 69 72.534 -2.053 -5.396 1.00 1.00 N ATOM 1006 CA PRO A 69 72.770 -3.472 -5.001 1.00 1.00 C ATOM 1007 C PRO A 69 71.554 -4.366 -5.256 1.00 1.00 C ATOM 1008 O PRO A 69 71.663 -5.576 -5.305 1.00 1.00 O ATOM 1009 CB PRO A 69 73.073 -3.374 -3.507 1.00 1.00 C ATOM 1010 CG PRO A 69 73.706 -2.032 -3.339 1.00 1.00 C ATOM 1011 CD PRO A 69 73.083 -1.117 -4.400 1.00 1.00 C ATOM 0 HA PRO A 69 73.571 -3.930 -5.581 1.00 1.00 H new ATOM 0 HB2 PRO A 69 72.164 -3.461 -2.912 1.00 1.00 H new ATOM 0 HB3 PRO A 69 73.743 -4.171 -3.185 1.00 1.00 H new ATOM 0 HG2 PRO A 69 73.526 -1.642 -2.337 1.00 1.00 H new ATOM 0 HG3 PRO A 69 74.787 -2.095 -3.468 1.00 1.00 H new ATOM 0 HD2 PRO A 69 72.304 -0.484 -3.974 1.00 1.00 H new ATOM 0 HD3 PRO A 69 73.826 -0.454 -4.842 1.00 1.00 H new ATOM 1019 N TRP A 70 70.400 -3.786 -5.427 1.00 1.00 N ATOM 1020 CA TRP A 70 69.189 -4.613 -5.687 1.00 1.00 C ATOM 1021 C TRP A 70 69.288 -5.213 -7.092 1.00 1.00 C ATOM 1022 O TRP A 70 68.501 -6.055 -7.475 1.00 1.00 O ATOM 1023 CB TRP A 70 67.931 -3.740 -5.580 1.00 1.00 C ATOM 1024 CG TRP A 70 68.188 -2.609 -4.637 1.00 1.00 C ATOM 1025 CD1 TRP A 70 67.961 -1.304 -4.909 1.00 1.00 C ATOM 1026 CD2 TRP A 70 68.715 -2.659 -3.278 1.00 1.00 C ATOM 1027 NE1 TRP A 70 68.315 -0.548 -3.806 1.00 1.00 N ATOM 1028 CE2 TRP A 70 68.785 -1.336 -2.775 1.00 1.00 C ATOM 1029 CE3 TRP A 70 69.134 -3.709 -2.443 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 69.255 -1.069 -1.487 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 69.607 -3.443 -1.150 1.00 1.00 C ATOM 1032 CH2 TRP A 70 69.668 -2.127 -0.671 1.00 1.00 C ATOM 0 H TRP A 70 70.243 -2.779 -5.398 1.00 1.00 H new ATOM 0 HA TRP A 70 69.125 -5.414 -4.950 1.00 1.00 H new ATOM 0 HB2 TRP A 70 67.659 -3.354 -6.562 1.00 1.00 H new ATOM 0 HB3 TRP A 70 67.090 -4.337 -5.228 1.00 1.00 H new ATOM 0 HD1 TRP A 70 67.567 -0.915 -5.837 1.00 1.00 H new ATOM 0 HE1 TRP A 70 68.238 0.468 -3.760 1.00 1.00 H new ATOM 0 HE3 TRP A 70 69.091 -4.728 -2.800 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 69.299 -0.053 -1.124 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 69.927 -4.258 -0.518 1.00 1.00 H new ATOM 0 HH2 TRP A 70 70.033 -1.931 0.326 1.00 1.00 H new ATOM 1043 N GLU A 71 70.253 -4.783 -7.861 1.00 1.00 N ATOM 1044 CA GLU A 71 70.411 -5.323 -9.243 1.00 1.00 C ATOM 1045 C GLU A 71 71.881 -5.232 -9.662 1.00 1.00 C ATOM 1046 O GLU A 71 72.231 -5.508 -10.792 1.00 1.00 O ATOM 1047 CB GLU A 71 69.558 -4.499 -10.211 1.00 1.00 C ATOM 1048 CG GLU A 71 68.080 -4.650 -9.847 1.00 1.00 C ATOM 1049 CD GLU A 71 67.214 -4.139 -11.000 1.00 1.00 C ATOM 1050 OE1 GLU A 71 67.767 -3.543 -11.910 1.00 1.00 O ATOM 1051 OE2 GLU A 71 66.014 -4.351 -10.954 1.00 1.00 O ATOM 0 H GLU A 71 70.940 -4.079 -7.591 1.00 1.00 H new ATOM 0 HA GLU A 71 70.089 -6.364 -9.265 1.00 1.00 H new ATOM 0 HB2 GLU A 71 69.849 -3.450 -10.165 1.00 1.00 H new ATOM 0 HB3 GLU A 71 69.727 -4.832 -11.235 1.00 1.00 H new ATOM 0 HG2 GLU A 71 67.850 -5.696 -9.642 1.00 1.00 H new ATOM 0 HG3 GLU A 71 67.860 -4.091 -8.938 1.00 1.00 H new ATOM 1058 N ALA A 72 72.743 -4.841 -8.763 1.00 1.00 N ATOM 1059 CA ALA A 72 74.188 -4.726 -9.115 1.00 1.00 C ATOM 1060 C ALA A 72 74.828 -6.117 -9.149 1.00 1.00 C ATOM 1061 O ALA A 72 75.590 -6.436 -10.040 1.00 1.00 O ATOM 1062 CB ALA A 72 74.900 -3.863 -8.070 1.00 1.00 C ATOM 0 H ALA A 72 72.510 -4.596 -7.801 1.00 1.00 H new ATOM 0 HA ALA A 72 74.282 -4.264 -10.098 1.00 1.00 H new ATOM 0 HB1 ALA A 72 75.956 -3.778 -8.326 1.00 1.00 H new ATOM 0 HB2 ALA A 72 74.451 -2.870 -8.051 1.00 1.00 H new ATOM 0 HB3 ALA A 72 74.801 -4.325 -7.088 1.00 1.00 H new ATOM 1068 N CYS A 73 74.528 -6.946 -8.187 1.00 1.00 N ATOM 1069 CA CYS A 73 75.127 -8.311 -8.171 1.00 1.00 C ATOM 1070 C CYS A 73 74.943 -8.961 -9.545 1.00 1.00 C ATOM 1071 O CYS A 73 73.918 -9.546 -9.836 1.00 1.00 O ATOM 1072 CB CYS A 73 74.436 -9.157 -7.095 1.00 1.00 C ATOM 1073 SG CYS A 73 75.670 -9.754 -5.913 1.00 1.00 S ATOM 0 H CYS A 73 73.896 -6.738 -7.414 1.00 1.00 H new ATOM 0 HA CYS A 73 76.191 -8.245 -7.945 1.00 1.00 H new ATOM 0 HB2 CYS A 73 73.681 -8.563 -6.580 1.00 1.00 H new ATOM 0 HB3 CYS A 73 73.920 -10.000 -7.555 1.00 1.00 H new ATOM 0 HG CYS A 73 75.085 -10.470 -4.999 1.00 1.00 H new ATOM 1078 N ASN A 74 75.930 -8.858 -10.393 1.00 1.00 N ATOM 1079 CA ASN A 74 75.821 -9.464 -11.750 1.00 1.00 C ATOM 1080 C ASN A 74 77.138 -9.246 -12.503 1.00 1.00 C ATOM 1081 O ASN A 74 77.407 -9.883 -13.502 1.00 1.00 O ATOM 1082 CB ASN A 74 74.665 -8.796 -12.516 1.00 1.00 C ATOM 1083 CG ASN A 74 73.669 -9.864 -12.973 1.00 1.00 C ATOM 1084 OD1 ASN A 74 73.402 -10.808 -12.256 1.00 1.00 O ATOM 1085 ND2 ASN A 74 73.104 -9.754 -14.144 1.00 1.00 N ATOM 0 H ASN A 74 76.810 -8.378 -10.203 1.00 1.00 H new ATOM 0 HA ASN A 74 75.624 -10.533 -11.665 1.00 1.00 H new ATOM 0 HB2 ASN A 74 74.165 -8.067 -11.878 1.00 1.00 H new ATOM 0 HB3 ASN A 74 75.052 -8.252 -13.378 1.00 1.00 H new ATOM 0 HD21 ASN A 74 72.438 -10.460 -14.457 1.00 1.00 H new ATOM 0 HD22 ASN A 74 73.328 -8.962 -14.746 1.00 1.00 H new ATOM 1092 N HIS A 75 77.958 -8.348 -12.029 1.00 1.00 N ATOM 1093 CA HIS A 75 79.256 -8.085 -12.713 1.00 1.00 C ATOM 1094 C HIS A 75 80.211 -7.396 -11.734 1.00 1.00 C ATOM 1095 O HIS A 75 80.810 -8.029 -10.887 1.00 1.00 O ATOM 1096 CB HIS A 75 79.016 -7.179 -13.924 1.00 1.00 C ATOM 1097 CG HIS A 75 80.320 -6.927 -14.630 1.00 1.00 C ATOM 1098 ND1 HIS A 75 81.060 -5.784 -14.810 1.00 1.00 N flip ATOM 1099 CD2 HIS A 75 81.025 -7.939 -15.264 1.00 1.00 C flip ATOM 1100 CE1 HIS A 75 82.204 -6.084 -15.544 1.00 1.00 C flip ATOM 1101 NE2 HIS A 75 82.135 -7.394 -15.792 1.00 1.00 N flip ATOM 0 H HIS A 75 77.785 -7.784 -11.197 1.00 1.00 H new ATOM 0 HA HIS A 75 79.695 -9.025 -13.047 1.00 1.00 H new ATOM 0 HB2 HIS A 75 78.306 -7.647 -14.606 1.00 1.00 H new ATOM 0 HB3 HIS A 75 78.576 -6.235 -13.603 1.00 1.00 H new ATOM 0 HD2 HIS A 75 80.735 -8.978 -15.323 1.00 1.00 H new ATOM 0 HE1 HIS A 75 82.983 -5.401 -15.849 1.00 1.00 H new ATOM 0 HE2 HIS A 75 82.837 -7.916 -16.317 1.00 1.00 H new ATOM 1110 N CYS A 76 80.356 -6.102 -11.840 1.00 1.00 N ATOM 1111 CA CYS A 76 81.268 -5.375 -10.911 1.00 1.00 C ATOM 1112 C CYS A 76 82.631 -6.070 -10.880 1.00 1.00 C ATOM 1113 O CYS A 76 83.209 -6.274 -9.831 1.00 1.00 O ATOM 1114 CB CYS A 76 80.665 -5.373 -9.504 1.00 1.00 C ATOM 1115 SG CYS A 76 79.261 -4.232 -9.451 1.00 1.00 S ATOM 0 H CYS A 76 79.883 -5.518 -12.529 1.00 1.00 H new ATOM 0 HA CYS A 76 81.393 -4.349 -11.256 1.00 1.00 H new ATOM 0 HB2 CYS A 76 80.341 -6.378 -9.234 1.00 1.00 H new ATOM 0 HB3 CYS A 76 81.418 -5.074 -8.775 1.00 1.00 H new ATOM 0 HG CYS A 76 78.747 -4.232 -8.257 1.00 1.00 H new ATOM 1120 N GLU A 77 83.149 -6.434 -12.020 1.00 1.00 N ATOM 1121 CA GLU A 77 84.475 -7.113 -12.052 1.00 1.00 C ATOM 1122 C GLU A 77 85.580 -6.100 -11.740 1.00 1.00 C ATOM 1123 O GLU A 77 86.552 -5.988 -12.461 1.00 1.00 O ATOM 1124 CB GLU A 77 84.707 -7.713 -13.441 1.00 1.00 C ATOM 1125 CG GLU A 77 85.852 -8.726 -13.376 1.00 1.00 C ATOM 1126 CD GLU A 77 85.361 -10.009 -12.704 1.00 1.00 C ATOM 1127 OE1 GLU A 77 84.443 -10.616 -13.230 1.00 1.00 O ATOM 1128 OE2 GLU A 77 85.912 -10.363 -11.674 1.00 1.00 O ATOM 0 H GLU A 77 82.712 -6.291 -12.930 1.00 1.00 H new ATOM 0 HA GLU A 77 84.493 -7.907 -11.305 1.00 1.00 H new ATOM 0 HB2 GLU A 77 83.798 -8.199 -13.795 1.00 1.00 H new ATOM 0 HB3 GLU A 77 84.946 -6.924 -14.154 1.00 1.00 H new ATOM 0 HG2 GLU A 77 86.215 -8.945 -14.380 1.00 1.00 H new ATOM 0 HG3 GLU A 77 86.690 -8.308 -12.818 1.00 1.00 H new ATOM 1135 N LEU A 78 85.440 -5.360 -10.670 1.00 1.00 N ATOM 1136 CA LEU A 78 86.482 -4.351 -10.308 1.00 1.00 C ATOM 1137 C LEU A 78 87.287 -4.861 -9.109 1.00 1.00 C ATOM 1138 O LEU A 78 88.480 -5.075 -9.196 1.00 1.00 O ATOM 1139 CB LEU A 78 85.802 -3.024 -9.944 1.00 1.00 C ATOM 1140 CG LEU A 78 85.654 -2.162 -11.199 1.00 1.00 C ATOM 1141 CD1 LEU A 78 84.481 -1.196 -11.020 1.00 1.00 C ATOM 1142 CD2 LEU A 78 86.940 -1.364 -11.423 1.00 1.00 C ATOM 0 H LEU A 78 84.648 -5.411 -10.030 1.00 1.00 H new ATOM 0 HA LEU A 78 87.151 -4.195 -11.155 1.00 1.00 H new ATOM 0 HB2 LEU A 78 84.823 -3.214 -9.504 1.00 1.00 H new ATOM 0 HB3 LEU A 78 86.391 -2.495 -9.195 1.00 1.00 H new ATOM 0 HG LEU A 78 85.468 -2.804 -12.060 1.00 1.00 H new ATOM 0 HD11 LEU A 78 84.376 -0.582 -11.914 1.00 1.00 H new ATOM 0 HD12 LEU A 78 83.564 -1.763 -10.859 1.00 1.00 H new ATOM 0 HD13 LEU A 78 84.666 -0.554 -10.159 1.00 1.00 H new ATOM 0 HD21 LEU A 78 86.836 -0.749 -12.317 1.00 1.00 H new ATOM 0 HD22 LEU A 78 87.125 -0.723 -10.561 1.00 1.00 H new ATOM 0 HD23 LEU A 78 87.777 -2.051 -11.550 1.00 1.00 H new