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 40:sc= -0.0692 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.0505 USER MOD Single : A 65 THR OG1 : rot -51:sc= 0.94 USER MOD Single : A 68 CYS SG : rot 180:sc= -2.68 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN :FLIP amide:sc= -0.458 F(o=-3.8!,f=-0.46) USER MOD Single : A 75 HIS : no HD1:sc= -3.24! C(o=-3.2!,f=-3.4!) USER MOD Single : A 76 CYS SG : rot 180:sc= -0.527 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 80.571 -6.426 4.368 1.00 1.00 N ATOM 878 CA GLY A 59 79.284 -7.067 3.978 1.00 1.00 C ATOM 879 C GLY A 59 78.296 -6.980 5.143 1.00 1.00 C ATOM 880 O GLY A 59 77.848 -7.982 5.665 1.00 1.00 O ATOM 0 HA2 GLY A 59 78.871 -6.572 3.099 1.00 1.00 H new ATOM 0 HA3 GLY A 59 79.452 -8.109 3.707 1.00 1.00 H new ATOM 884 N CYS A 60 77.952 -5.791 5.554 1.00 1.00 N ATOM 885 CA CYS A 60 76.992 -5.643 6.684 1.00 1.00 C ATOM 886 C CYS A 60 75.577 -5.954 6.187 1.00 1.00 C ATOM 887 O CYS A 60 74.597 -5.637 6.831 1.00 1.00 O ATOM 888 CB CYS A 60 77.066 -4.207 7.226 1.00 1.00 C ATOM 889 SG CYS A 60 75.556 -3.311 6.787 1.00 1.00 S ATOM 0 H CYS A 60 78.294 -4.916 5.157 1.00 1.00 H new ATOM 0 HA CYS A 60 77.246 -6.337 7.485 1.00 1.00 H new ATOM 0 HB2 CYS A 60 77.189 -4.223 8.309 1.00 1.00 H new ATOM 0 HB3 CYS A 60 77.936 -3.697 6.813 1.00 1.00 H new ATOM 0 HG CYS A 60 74.529 -4.096 6.926 1.00 1.00 H new ATOM 894 N GLY A 61 75.476 -6.578 5.039 1.00 1.00 N ATOM 895 CA GLY A 61 74.140 -6.926 4.463 1.00 1.00 C ATOM 896 C GLY A 61 73.109 -7.141 5.575 1.00 1.00 C ATOM 897 O GLY A 61 71.963 -6.769 5.442 1.00 1.00 O ATOM 0 H GLY A 61 76.272 -6.864 4.470 1.00 1.00 H new ATOM 0 HA2 GLY A 61 73.806 -6.128 3.800 1.00 1.00 H new ATOM 0 HA3 GLY A 61 74.223 -7.829 3.858 1.00 1.00 H new ATOM 901 N THR A 62 73.506 -7.736 6.667 1.00 1.00 N ATOM 902 CA THR A 62 72.543 -7.972 7.784 1.00 1.00 C ATOM 903 C THR A 62 71.653 -6.738 7.971 1.00 1.00 C ATOM 904 O THR A 62 70.489 -6.845 8.303 1.00 1.00 O ATOM 905 CB THR A 62 73.320 -8.239 9.077 1.00 1.00 C ATOM 906 OG1 THR A 62 73.669 -7.002 9.681 1.00 1.00 O ATOM 907 CG2 THR A 62 74.590 -9.030 8.758 1.00 1.00 C ATOM 0 H THR A 62 74.455 -8.069 6.835 1.00 1.00 H new ATOM 0 HA THR A 62 71.919 -8.833 7.546 1.00 1.00 H new ATOM 0 HB THR A 62 72.699 -8.816 9.762 1.00 1.00 H new ATOM 0 HG1 THR A 62 74.165 -7.171 10.509 1.00 1.00 H new ATOM 0 HG21 THR A 62 75.142 -9.219 9.679 1.00 1.00 H new ATOM 0 HG22 THR A 62 74.321 -9.979 8.295 1.00 1.00 H new ATOM 0 HG23 THR A 62 75.214 -8.456 8.073 1.00 1.00 H new ATOM 915 N ASP A 63 72.193 -5.570 7.759 1.00 1.00 N ATOM 916 CA ASP A 63 71.384 -4.328 7.922 1.00 1.00 C ATOM 917 C ASP A 63 70.353 -4.228 6.794 1.00 1.00 C ATOM 918 O ASP A 63 69.725 -3.206 6.605 1.00 1.00 O ATOM 919 CB ASP A 63 72.309 -3.110 7.874 1.00 1.00 C ATOM 920 CG ASP A 63 71.510 -1.848 8.206 1.00 1.00 C ATOM 921 OD1 ASP A 63 71.240 -1.632 9.376 1.00 1.00 O ATOM 922 OD2 ASP A 63 71.182 -1.119 7.284 1.00 1.00 O ATOM 0 H ASP A 63 73.162 -5.421 7.479 1.00 1.00 H new ATOM 0 HA ASP A 63 70.866 -4.359 8.881 1.00 1.00 H new ATOM 0 HB2 ASP A 63 73.127 -3.233 8.584 1.00 1.00 H new ATOM 0 HB3 ASP A 63 72.757 -3.019 6.885 1.00 1.00 H new ATOM 927 N ILE A 64 70.176 -5.279 6.040 1.00 1.00 N ATOM 928 CA ILE A 64 69.187 -5.239 4.923 1.00 1.00 C ATOM 929 C ILE A 64 67.833 -5.729 5.418 1.00 1.00 C ATOM 930 O ILE A 64 66.813 -5.477 4.806 1.00 1.00 O ATOM 931 CB ILE A 64 69.652 -6.156 3.789 1.00 1.00 C ATOM 932 CG1 ILE A 64 68.631 -6.115 2.650 1.00 1.00 C ATOM 933 CG2 ILE A 64 69.776 -7.589 4.309 1.00 1.00 C ATOM 934 CD1 ILE A 64 69.189 -6.859 1.436 1.00 1.00 C ATOM 0 H ILE A 64 70.673 -6.163 6.148 1.00 1.00 H new ATOM 0 HA ILE A 64 69.103 -4.214 4.563 1.00 1.00 H new ATOM 0 HB ILE A 64 70.621 -5.817 3.423 1.00 1.00 H new ATOM 0 HG12 ILE A 64 67.695 -6.572 2.971 1.00 1.00 H new ATOM 0 HG13 ILE A 64 68.407 -5.082 2.385 1.00 1.00 H new ATOM 0 HG21 ILE A 64 70.107 -8.242 3.501 1.00 1.00 H new ATOM 0 HG22 ILE A 64 70.502 -7.620 5.121 1.00 1.00 H new ATOM 0 HG23 ILE A 64 68.807 -7.928 4.676 1.00 1.00 H new ATOM 0 HD11 ILE A 64 68.461 -6.829 0.625 1.00 1.00 H new ATOM 0 HD12 ILE A 64 70.114 -6.383 1.111 1.00 1.00 H new ATOM 0 HD13 ILE A 64 69.390 -7.896 1.705 1.00 1.00 H new ATOM 946 N THR A 65 67.811 -6.450 6.504 1.00 1.00 N ATOM 947 CA THR A 65 66.514 -6.979 7.005 1.00 1.00 C ATOM 948 C THR A 65 65.766 -7.558 5.806 1.00 1.00 C ATOM 949 O THR A 65 64.553 -7.598 5.769 1.00 1.00 O ATOM 950 CB THR A 65 65.696 -5.846 7.634 1.00 1.00 C ATOM 951 OG1 THR A 65 64.894 -5.233 6.635 1.00 1.00 O ATOM 952 CG2 THR A 65 66.641 -4.808 8.242 1.00 1.00 C ATOM 0 H THR A 65 68.629 -6.694 7.062 1.00 1.00 H new ATOM 0 HA THR A 65 66.676 -7.744 7.765 1.00 1.00 H new ATOM 0 HB THR A 65 65.055 -6.251 8.417 1.00 1.00 H new ATOM 0 HG1 THR A 65 65.452 -5.002 5.864 1.00 1.00 H new ATOM 0 HG21 THR A 65 66.058 -4.003 8.689 1.00 1.00 H new ATOM 0 HG22 THR A 65 67.255 -5.280 9.009 1.00 1.00 H new ATOM 0 HG23 THR A 65 67.284 -4.400 7.462 1.00 1.00 H new ATOM 960 N VAL A 66 66.507 -7.979 4.811 1.00 1.00 N ATOM 961 CA VAL A 66 65.894 -8.535 3.574 1.00 1.00 C ATOM 962 C VAL A 66 65.281 -7.383 2.775 1.00 1.00 C ATOM 963 O VAL A 66 65.326 -7.357 1.561 1.00 1.00 O ATOM 964 CB VAL A 66 64.813 -9.564 3.930 1.00 1.00 C ATOM 965 CG1 VAL A 66 64.511 -10.432 2.707 1.00 1.00 C ATOM 966 CG2 VAL A 66 65.312 -10.451 5.073 1.00 1.00 C ATOM 0 H VAL A 66 67.527 -7.959 4.808 1.00 1.00 H new ATOM 0 HA VAL A 66 66.657 -9.037 2.979 1.00 1.00 H new ATOM 0 HB VAL A 66 63.906 -9.045 4.240 1.00 1.00 H new ATOM 0 HG11 VAL A 66 63.743 -11.163 2.960 1.00 1.00 H new ATOM 0 HG12 VAL A 66 64.157 -9.801 1.892 1.00 1.00 H new ATOM 0 HG13 VAL A 66 65.418 -10.951 2.396 1.00 1.00 H new ATOM 0 HG21 VAL A 66 64.545 -11.183 5.327 1.00 1.00 H new ATOM 0 HG22 VAL A 66 66.219 -10.969 4.762 1.00 1.00 H new ATOM 0 HG23 VAL A 66 65.528 -9.834 5.945 1.00 1.00 H new ATOM 976 N ILE A 67 64.729 -6.418 3.459 1.00 1.00 N ATOM 977 CA ILE A 67 64.125 -5.238 2.769 1.00 1.00 C ATOM 978 C ILE A 67 64.501 -3.967 3.534 1.00 1.00 C ATOM 979 O ILE A 67 63.937 -3.671 4.569 1.00 1.00 O ATOM 980 CB ILE A 67 62.599 -5.372 2.734 1.00 1.00 C ATOM 981 CG1 ILE A 67 62.221 -6.723 2.122 1.00 1.00 C ATOM 982 CG2 ILE A 67 62.006 -4.246 1.885 1.00 1.00 C ATOM 983 CD1 ILE A 67 62.595 -6.734 0.639 1.00 1.00 C ATOM 0 H ILE A 67 64.669 -6.395 4.477 1.00 1.00 H new ATOM 0 HA ILE A 67 64.502 -5.187 1.747 1.00 1.00 H new ATOM 0 HB ILE A 67 62.206 -5.308 3.749 1.00 1.00 H new ATOM 0 HG12 ILE A 67 62.738 -7.528 2.644 1.00 1.00 H new ATOM 0 HG13 ILE A 67 61.152 -6.901 2.240 1.00 1.00 H new ATOM 0 HG21 ILE A 67 60.921 -4.342 1.860 1.00 1.00 H new ATOM 0 HG22 ILE A 67 62.276 -3.283 2.318 1.00 1.00 H new ATOM 0 HG23 ILE A 67 62.399 -4.310 0.870 1.00 1.00 H new ATOM 0 HD11 ILE A 67 62.326 -7.696 0.203 1.00 1.00 H new ATOM 0 HD12 ILE A 67 62.058 -5.939 0.122 1.00 1.00 H new ATOM 0 HD13 ILE A 67 63.668 -6.575 0.533 1.00 1.00 H new ATOM 995 N CYS A 68 65.443 -3.211 3.041 1.00 1.00 N ATOM 996 CA CYS A 68 65.844 -1.960 3.751 1.00 1.00 C ATOM 997 C CYS A 68 65.210 -0.753 3.053 1.00 1.00 C ATOM 998 O CYS A 68 64.924 -0.789 1.873 1.00 1.00 O ATOM 999 CB CYS A 68 67.369 -1.829 3.726 1.00 1.00 C ATOM 1000 SG CYS A 68 68.005 -2.488 2.165 1.00 1.00 S ATOM 0 H CYS A 68 65.953 -3.404 2.179 1.00 1.00 H new ATOM 0 HA CYS A 68 65.502 -1.999 4.785 1.00 1.00 H new ATOM 0 HB2 CYS A 68 67.657 -0.783 3.836 1.00 1.00 H new ATOM 0 HB3 CYS A 68 67.805 -2.370 4.566 1.00 1.00 H new ATOM 0 HG CYS A 68 69.300 -2.375 2.142 1.00 1.00 H new ATOM 1005 N PRO A 69 64.986 0.314 3.778 1.00 1.00 N ATOM 1006 CA PRO A 69 64.372 1.549 3.223 1.00 1.00 C ATOM 1007 C PRO A 69 64.807 1.823 1.780 1.00 1.00 C ATOM 1008 O PRO A 69 64.054 2.350 0.984 1.00 1.00 O ATOM 1009 CB PRO A 69 64.885 2.637 4.164 1.00 1.00 C ATOM 1010 CG PRO A 69 65.058 1.959 5.485 1.00 1.00 C ATOM 1011 CD PRO A 69 65.298 0.469 5.208 1.00 1.00 C ATOM 0 HA PRO A 69 63.285 1.485 3.173 1.00 1.00 H new ATOM 0 HB2 PRO A 69 65.827 3.054 3.808 1.00 1.00 H new ATOM 0 HB3 PRO A 69 64.177 3.463 4.234 1.00 1.00 H new ATOM 0 HG2 PRO A 69 65.899 2.388 6.030 1.00 1.00 H new ATOM 0 HG3 PRO A 69 64.173 2.096 6.106 1.00 1.00 H new ATOM 0 HD2 PRO A 69 66.328 0.184 5.424 1.00 1.00 H new ATOM 0 HD3 PRO A 69 64.657 -0.160 5.826 1.00 1.00 H new ATOM 1019 N TRP A 70 66.016 1.471 1.435 1.00 1.00 N ATOM 1020 CA TRP A 70 66.494 1.713 0.045 1.00 1.00 C ATOM 1021 C TRP A 70 65.968 0.606 -0.877 1.00 1.00 C ATOM 1022 O TRP A 70 65.620 0.848 -2.015 1.00 1.00 O ATOM 1023 CB TRP A 70 68.032 1.728 0.028 1.00 1.00 C ATOM 1024 CG TRP A 70 68.512 3.076 -0.404 1.00 1.00 C ATOM 1025 CD1 TRP A 70 68.135 3.708 -1.539 1.00 1.00 C ATOM 1026 CD2 TRP A 70 69.449 3.968 0.270 1.00 1.00 C ATOM 1027 NE1 TRP A 70 68.779 4.930 -1.606 1.00 1.00 N ATOM 1028 CE2 TRP A 70 69.600 5.137 -0.516 1.00 1.00 C ATOM 1029 CE3 TRP A 70 70.174 3.878 1.470 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 70.442 6.179 -0.120 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 71.020 4.922 1.870 1.00 1.00 C ATOM 1032 CH2 TRP A 70 71.155 6.070 1.078 1.00 1.00 C ATOM 0 H TRP A 70 66.692 1.027 2.056 1.00 1.00 H new ATOM 0 HA TRP A 70 66.124 2.676 -0.308 1.00 1.00 H new ATOM 0 HB2 TRP A 70 68.420 1.492 1.019 1.00 1.00 H new ATOM 0 HB3 TRP A 70 68.406 0.962 -0.651 1.00 1.00 H new ATOM 0 HD1 TRP A 70 67.444 3.321 -2.273 1.00 1.00 H new ATOM 0 HE1 TRP A 70 68.662 5.597 -2.368 1.00 1.00 H new ATOM 0 HE3 TRP A 70 70.079 2.998 2.089 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 70.541 7.062 -0.734 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 71.571 4.841 2.795 1.00 1.00 H new ATOM 0 HH2 TRP A 70 71.809 6.870 1.392 1.00 1.00 H new ATOM 1043 N GLU A 71 65.905 -0.608 -0.395 1.00 1.00 N ATOM 1044 CA GLU A 71 65.400 -1.721 -1.251 1.00 1.00 C ATOM 1045 C GLU A 71 64.090 -1.291 -1.917 1.00 1.00 C ATOM 1046 O GLU A 71 63.888 -1.490 -3.098 1.00 1.00 O ATOM 1047 CB GLU A 71 65.159 -2.968 -0.387 1.00 1.00 C ATOM 1048 CG GLU A 71 66.444 -3.796 -0.311 1.00 1.00 C ATOM 1049 CD GLU A 71 66.508 -4.750 -1.505 1.00 1.00 C ATOM 1050 OE1 GLU A 71 65.755 -4.546 -2.442 1.00 1.00 O ATOM 1051 OE2 GLU A 71 67.310 -5.668 -1.461 1.00 1.00 O ATOM 0 H GLU A 71 66.180 -0.876 0.550 1.00 1.00 H new ATOM 0 HA GLU A 71 66.138 -1.956 -2.018 1.00 1.00 H new ATOM 0 HB2 GLU A 71 64.844 -2.674 0.614 1.00 1.00 H new ATOM 0 HB3 GLU A 71 64.353 -3.567 -0.811 1.00 1.00 H new ATOM 0 HG2 GLU A 71 67.313 -3.138 -0.310 1.00 1.00 H new ATOM 0 HG3 GLU A 71 66.471 -4.361 0.621 1.00 1.00 H new ATOM 1058 N ALA A 72 63.200 -0.700 -1.169 1.00 1.00 N ATOM 1059 CA ALA A 72 61.908 -0.255 -1.762 1.00 1.00 C ATOM 1060 C ALA A 72 62.186 0.757 -2.875 1.00 1.00 C ATOM 1061 O ALA A 72 62.351 1.935 -2.629 1.00 1.00 O ATOM 1062 CB ALA A 72 61.047 0.398 -0.678 1.00 1.00 C ATOM 0 H ALA A 72 63.311 -0.506 -0.174 1.00 1.00 H new ATOM 0 HA ALA A 72 61.379 -1.114 -2.174 1.00 1.00 H new ATOM 0 HB1 ALA A 72 60.101 0.724 -1.112 1.00 1.00 H new ATOM 0 HB2 ALA A 72 60.853 -0.323 0.116 1.00 1.00 H new ATOM 0 HB3 ALA A 72 61.573 1.259 -0.265 1.00 1.00 H new ATOM 1068 N CYS A 73 62.239 0.305 -4.099 1.00 1.00 N ATOM 1069 CA CYS A 73 62.506 1.240 -5.229 1.00 1.00 C ATOM 1070 C CYS A 73 61.578 2.451 -5.114 1.00 1.00 C ATOM 1071 O CYS A 73 60.467 2.442 -5.605 1.00 1.00 O ATOM 1072 CB CYS A 73 62.248 0.520 -6.557 1.00 1.00 C ATOM 1073 SG CYS A 73 63.825 0.193 -7.383 1.00 1.00 S ATOM 0 H CYS A 73 62.109 -0.671 -4.365 1.00 1.00 H new ATOM 0 HA CYS A 73 63.543 1.572 -5.193 1.00 1.00 H new ATOM 0 HB2 CYS A 73 61.718 -0.416 -6.379 1.00 1.00 H new ATOM 0 HB3 CYS A 73 61.610 1.131 -7.196 1.00 1.00 H new ATOM 0 HG CYS A 73 63.606 -0.420 -8.508 1.00 1.00 H new ATOM 1078 N ASN A 74 62.028 3.490 -4.464 1.00 1.00 N ATOM 1079 CA ASN A 74 61.178 4.706 -4.307 1.00 1.00 C ATOM 1080 C ASN A 74 61.777 5.860 -5.115 1.00 1.00 C ATOM 1081 O ASN A 74 61.321 6.172 -6.196 1.00 1.00 O ATOM 1082 CB ASN A 74 61.119 5.091 -2.827 1.00 1.00 C ATOM 1083 CG ASN A 74 59.986 6.094 -2.605 1.00 1.00 C ATOM 1084 OD1 ASN A 74 59.899 7.143 -3.376 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 59.171 5.922 -1.720 1.00 1.00 N flip ATOM 0 H ASN A 74 62.951 3.550 -4.033 1.00 1.00 H new ATOM 0 HA ASN A 74 60.172 4.498 -4.671 1.00 1.00 H new ATOM 0 HB2 ASN A 74 60.958 4.203 -2.216 1.00 1.00 H new ATOM 0 HB3 ASN A 74 62.069 5.525 -2.515 1.00 1.00 H new ATOM 0 HD21 ASN A 74 59.238 5.102 -1.117 1.00 1.00 H new ATOM 0 HD22 ASN A 74 58.420 6.597 -1.580 1.00 1.00 H new ATOM 1092 N HIS A 75 62.793 6.499 -4.599 1.00 1.00 N ATOM 1093 CA HIS A 75 63.415 7.636 -5.338 1.00 1.00 C ATOM 1094 C HIS A 75 64.574 8.201 -4.512 1.00 1.00 C ATOM 1095 O HIS A 75 64.366 8.873 -3.521 1.00 1.00 O ATOM 1096 CB HIS A 75 62.361 8.733 -5.557 1.00 1.00 C ATOM 1097 CG HIS A 75 61.760 8.585 -6.928 1.00 1.00 C ATOM 1098 ND1 HIS A 75 60.390 8.522 -7.131 1.00 1.00 N ATOM 1099 CD2 HIS A 75 62.330 8.487 -8.174 1.00 1.00 C ATOM 1100 CE1 HIS A 75 60.180 8.392 -8.454 1.00 1.00 C ATOM 1101 NE2 HIS A 75 61.329 8.365 -9.133 1.00 1.00 N ATOM 0 H HIS A 75 63.219 6.283 -3.698 1.00 1.00 H new ATOM 0 HA HIS A 75 63.788 7.290 -6.302 1.00 1.00 H new ATOM 0 HB2 HIS A 75 61.583 8.661 -4.797 1.00 1.00 H new ATOM 0 HB3 HIS A 75 62.818 9.717 -5.453 1.00 1.00 H new ATOM 0 HD2 HIS A 75 63.390 8.502 -8.378 1.00 1.00 H new ATOM 0 HE1 HIS A 75 59.204 8.319 -8.910 1.00 1.00 H new ATOM 0 HE2 HIS A 75 61.448 8.274 -10.142 1.00 1.00 H new ATOM 1110 N CYS A 76 65.794 7.939 -4.907 1.00 1.00 N ATOM 1111 CA CYS A 76 66.953 8.471 -4.134 1.00 1.00 C ATOM 1112 C CYS A 76 67.502 9.722 -4.823 1.00 1.00 C ATOM 1113 O CYS A 76 66.770 10.489 -5.415 1.00 1.00 O ATOM 1114 CB CYS A 76 68.053 7.411 -4.054 1.00 1.00 C ATOM 1115 SG CYS A 76 68.704 7.086 -5.711 1.00 1.00 S ATOM 0 H CYS A 76 66.035 7.383 -5.727 1.00 1.00 H new ATOM 0 HA CYS A 76 66.623 8.726 -3.127 1.00 1.00 H new ATOM 0 HB2 CYS A 76 68.854 7.752 -3.398 1.00 1.00 H new ATOM 0 HB3 CYS A 76 67.656 6.493 -3.621 1.00 1.00 H new ATOM 0 HG CYS A 76 69.640 6.187 -5.641 1.00 1.00 H new ATOM 1120 N GLU A 77 68.787 9.939 -4.735 1.00 1.00 N ATOM 1121 CA GLU A 77 69.389 11.148 -5.369 1.00 1.00 C ATOM 1122 C GLU A 77 69.408 10.993 -6.895 1.00 1.00 C ATOM 1123 O GLU A 77 68.607 10.281 -7.469 1.00 1.00 O ATOM 1124 CB GLU A 77 70.820 11.334 -4.849 1.00 1.00 C ATOM 1125 CG GLU A 77 71.146 12.827 -4.768 1.00 1.00 C ATOM 1126 CD GLU A 77 70.462 13.433 -3.540 1.00 1.00 C ATOM 1127 OE1 GLU A 77 70.626 12.883 -2.464 1.00 1.00 O ATOM 1128 OE2 GLU A 77 69.787 14.436 -3.698 1.00 1.00 O ATOM 0 H GLU A 77 69.447 9.330 -4.251 1.00 1.00 H new ATOM 0 HA GLU A 77 68.790 12.022 -5.114 1.00 1.00 H new ATOM 0 HB2 GLU A 77 70.923 10.875 -3.866 1.00 1.00 H new ATOM 0 HB3 GLU A 77 71.526 10.832 -5.511 1.00 1.00 H new ATOM 0 HG2 GLU A 77 72.225 12.972 -4.705 1.00 1.00 H new ATOM 0 HG3 GLU A 77 70.809 13.333 -5.672 1.00 1.00 H new ATOM 1135 N LEU A 78 70.317 11.664 -7.553 1.00 1.00 N ATOM 1136 CA LEU A 78 70.393 11.571 -9.039 1.00 1.00 C ATOM 1137 C LEU A 78 69.019 11.894 -9.633 1.00 1.00 C ATOM 1138 O LEU A 78 68.060 12.104 -8.917 1.00 1.00 O ATOM 1139 CB LEU A 78 70.820 10.155 -9.450 1.00 1.00 C ATOM 1140 CG LEU A 78 72.346 10.054 -9.441 1.00 1.00 C ATOM 1141 CD1 LEU A 78 72.927 10.995 -10.499 1.00 1.00 C ATOM 1142 CD2 LEU A 78 72.874 10.453 -8.061 1.00 1.00 C ATOM 0 H LEU A 78 71.012 12.274 -7.123 1.00 1.00 H new ATOM 0 HA LEU A 78 71.128 12.283 -9.413 1.00 1.00 H new ATOM 0 HB2 LEU A 78 70.393 9.423 -8.765 1.00 1.00 H new ATOM 0 HB3 LEU A 78 70.436 9.923 -10.444 1.00 1.00 H new ATOM 0 HG LEU A 78 72.643 9.029 -9.664 1.00 1.00 H new ATOM 0 HD11 LEU A 78 74.015 10.923 -10.492 1.00 1.00 H new ATOM 0 HD12 LEU A 78 72.551 10.713 -11.482 1.00 1.00 H new ATOM 0 HD13 LEU A 78 72.630 12.020 -10.277 1.00 1.00 H new ATOM 0 HD21 LEU A 78 73.962 10.382 -8.053 1.00 1.00 H new ATOM 0 HD22 LEU A 78 72.576 11.478 -7.840 1.00 1.00 H new ATOM 0 HD23 LEU A 78 72.461 9.784 -7.306 1.00 1.00 H new