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= 0 USER MOD Single : A 62 THR OG1 : rot -129:sc= 0.104! USER MOD Single : A 65 THR OG1 : rot 180:sc= -3.98! USER MOD Single : A 68 CYS SG : rot 126:sc= -3.29! USER MOD Single : A 73 CYS SG : rot 92:sc= 0.231 USER MOD Single : A 74 ASN : amide:sc= -0.218 K(o=-0.22,f=-2.3!) USER MOD Single : A 75 HIS : no HD1:sc=-0.00793 X(o=-0.0079,f=-0.47) USER MOD Single : A 76 CYS SG : rot 180:sc= -0.692 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 69.545 12.609 -4.008 1.00 1.00 N ATOM 878 CA GLY A 59 69.380 11.981 -2.667 1.00 1.00 C ATOM 879 C GLY A 59 68.943 10.526 -2.842 1.00 1.00 C ATOM 880 O GLY A 59 68.011 10.232 -3.564 1.00 1.00 O ATOM 0 HA2 GLY A 59 70.318 12.027 -2.113 1.00 1.00 H new ATOM 0 HA3 GLY A 59 68.638 12.528 -2.085 1.00 1.00 H new ATOM 884 N CYS A 60 69.610 9.611 -2.193 1.00 1.00 N ATOM 885 CA CYS A 60 69.234 8.175 -2.330 1.00 1.00 C ATOM 886 C CYS A 60 68.269 7.786 -1.208 1.00 1.00 C ATOM 887 O CYS A 60 67.684 6.721 -1.223 1.00 1.00 O ATOM 888 CB CYS A 60 70.492 7.308 -2.249 1.00 1.00 C ATOM 889 SG CYS A 60 71.436 7.471 -3.785 1.00 1.00 S ATOM 0 H CYS A 60 70.399 9.796 -1.574 1.00 1.00 H new ATOM 0 HA CYS A 60 68.747 8.019 -3.293 1.00 1.00 H new ATOM 0 HB2 CYS A 60 71.103 7.613 -1.400 1.00 1.00 H new ATOM 0 HB3 CYS A 60 70.218 6.265 -2.086 1.00 1.00 H new ATOM 0 HG CYS A 60 72.506 6.737 -3.716 1.00 1.00 H new ATOM 894 N GLY A 61 68.090 8.640 -0.234 1.00 1.00 N ATOM 895 CA GLY A 61 67.154 8.311 0.882 1.00 1.00 C ATOM 896 C GLY A 61 67.669 8.910 2.193 1.00 1.00 C ATOM 897 O GLY A 61 67.611 8.283 3.231 1.00 1.00 O ATOM 0 H GLY A 61 68.550 9.548 -0.163 1.00 1.00 H new ATOM 0 HA2 GLY A 61 66.160 8.700 0.661 1.00 1.00 H new ATOM 0 HA3 GLY A 61 67.058 7.230 0.980 1.00 1.00 H new ATOM 901 N THR A 62 68.166 10.122 2.152 1.00 1.00 N ATOM 902 CA THR A 62 68.685 10.780 3.394 1.00 1.00 C ATOM 903 C THR A 62 69.212 9.726 4.375 1.00 1.00 C ATOM 904 O THR A 62 70.296 9.204 4.215 1.00 1.00 O ATOM 905 CB THR A 62 67.561 11.584 4.057 1.00 1.00 C ATOM 906 OG1 THR A 62 67.839 11.729 5.442 1.00 1.00 O ATOM 907 CG2 THR A 62 66.231 10.851 3.875 1.00 1.00 C ATOM 0 H THR A 62 68.235 10.688 1.306 1.00 1.00 H new ATOM 0 HA THR A 62 69.502 11.449 3.124 1.00 1.00 H new ATOM 0 HB THR A 62 67.496 12.569 3.594 1.00 1.00 H new ATOM 0 HG1 THR A 62 67.054 11.460 5.963 1.00 1.00 H new ATOM 0 HG21 THR A 62 65.432 11.424 4.347 1.00 1.00 H new ATOM 0 HG22 THR A 62 66.019 10.741 2.812 1.00 1.00 H new ATOM 0 HG23 THR A 62 66.292 9.866 4.337 1.00 1.00 H new ATOM 915 N ASP A 63 68.451 9.405 5.387 1.00 1.00 N ATOM 916 CA ASP A 63 68.912 8.382 6.369 1.00 1.00 C ATOM 917 C ASP A 63 68.999 7.022 5.673 1.00 1.00 C ATOM 918 O ASP A 63 70.009 6.349 5.726 1.00 1.00 O ATOM 919 CB ASP A 63 67.916 8.300 7.528 1.00 1.00 C ATOM 920 CG ASP A 63 67.715 9.692 8.130 1.00 1.00 C ATOM 921 OD1 ASP A 63 67.157 10.536 7.447 1.00 1.00 O ATOM 922 OD2 ASP A 63 68.123 9.891 9.262 1.00 1.00 O ATOM 0 H ASP A 63 67.532 9.806 5.576 1.00 1.00 H new ATOM 0 HA ASP A 63 69.892 8.660 6.756 1.00 1.00 H new ATOM 0 HB2 ASP A 63 66.964 7.904 7.175 1.00 1.00 H new ATOM 0 HB3 ASP A 63 68.284 7.613 8.290 1.00 1.00 H new ATOM 927 N ILE A 64 67.946 6.617 5.016 1.00 1.00 N ATOM 928 CA ILE A 64 67.961 5.306 4.307 1.00 1.00 C ATOM 929 C ILE A 64 69.262 5.180 3.510 1.00 1.00 C ATOM 930 O ILE A 64 69.853 4.121 3.430 1.00 1.00 O ATOM 931 CB ILE A 64 66.751 5.239 3.362 1.00 1.00 C ATOM 932 CG1 ILE A 64 65.553 4.652 4.111 1.00 1.00 C ATOM 933 CG2 ILE A 64 67.087 4.349 2.164 1.00 1.00 C ATOM 934 CD1 ILE A 64 65.268 5.492 5.358 1.00 1.00 C ATOM 0 H ILE A 64 67.073 7.140 4.940 1.00 1.00 H new ATOM 0 HA ILE A 64 67.904 4.487 5.024 1.00 1.00 H new ATOM 0 HB ILE A 64 66.507 6.242 3.012 1.00 1.00 H new ATOM 0 HG12 ILE A 64 64.677 4.637 3.462 1.00 1.00 H new ATOM 0 HG13 ILE A 64 65.758 3.620 4.394 1.00 1.00 H new ATOM 0 HG21 ILE A 64 66.229 4.302 1.494 1.00 1.00 H new ATOM 0 HG22 ILE A 64 67.942 4.765 1.630 1.00 1.00 H new ATOM 0 HG23 ILE A 64 67.331 3.346 2.513 1.00 1.00 H new ATOM 0 HD11 ILE A 64 64.414 5.074 5.891 1.00 1.00 H new ATOM 0 HD12 ILE A 64 66.142 5.485 6.009 1.00 1.00 H new ATOM 0 HD13 ILE A 64 65.044 6.517 5.063 1.00 1.00 H new ATOM 946 N THR A 65 69.712 6.253 2.922 1.00 1.00 N ATOM 947 CA THR A 65 70.973 6.197 2.133 1.00 1.00 C ATOM 948 C THR A 65 72.119 5.746 3.039 1.00 1.00 C ATOM 949 O THR A 65 72.990 5.002 2.633 1.00 1.00 O ATOM 950 CB THR A 65 71.285 7.587 1.575 1.00 1.00 C ATOM 951 OG1 THR A 65 70.226 8.002 0.724 1.00 1.00 O ATOM 952 CG2 THR A 65 72.592 7.539 0.782 1.00 1.00 C ATOM 0 H THR A 65 69.260 7.167 2.954 1.00 1.00 H new ATOM 0 HA THR A 65 70.858 5.491 1.311 1.00 1.00 H new ATOM 0 HB THR A 65 71.389 8.295 2.398 1.00 1.00 H new ATOM 0 HG1 THR A 65 70.423 8.893 0.367 1.00 1.00 H new ATOM 0 HG21 THR A 65 72.813 8.530 0.385 1.00 1.00 H new ATOM 0 HG22 THR A 65 73.403 7.221 1.437 1.00 1.00 H new ATOM 0 HG23 THR A 65 72.492 6.832 -0.042 1.00 1.00 H new ATOM 960 N VAL A 66 72.128 6.192 4.266 1.00 1.00 N ATOM 961 CA VAL A 66 73.219 5.791 5.198 1.00 1.00 C ATOM 962 C VAL A 66 72.884 4.439 5.830 1.00 1.00 C ATOM 963 O VAL A 66 73.666 3.511 5.778 1.00 1.00 O ATOM 964 CB VAL A 66 73.364 6.846 6.298 1.00 1.00 C ATOM 965 CG1 VAL A 66 74.716 6.676 6.994 1.00 1.00 C ATOM 966 CG2 VAL A 66 73.283 8.242 5.677 1.00 1.00 C ATOM 0 H VAL A 66 71.426 6.817 4.663 1.00 1.00 H new ATOM 0 HA VAL A 66 74.155 5.710 4.645 1.00 1.00 H new ATOM 0 HB VAL A 66 72.563 6.724 7.027 1.00 1.00 H new ATOM 0 HG11 VAL A 66 74.819 7.427 7.777 1.00 1.00 H new ATOM 0 HG12 VAL A 66 74.775 5.681 7.435 1.00 1.00 H new ATOM 0 HG13 VAL A 66 75.518 6.798 6.266 1.00 1.00 H new ATOM 0 HG21 VAL A 66 73.386 8.995 6.459 1.00 1.00 H new ATOM 0 HG22 VAL A 66 74.085 8.363 4.949 1.00 1.00 H new ATOM 0 HG23 VAL A 66 72.320 8.364 5.181 1.00 1.00 H new ATOM 976 N ILE A 67 71.726 4.320 6.425 1.00 1.00 N ATOM 977 CA ILE A 67 71.336 3.026 7.065 1.00 1.00 C ATOM 978 C ILE A 67 69.897 2.685 6.678 1.00 1.00 C ATOM 979 O ILE A 67 68.957 3.274 7.174 1.00 1.00 O ATOM 980 CB ILE A 67 71.429 3.160 8.590 1.00 1.00 C ATOM 981 CG1 ILE A 67 72.879 3.447 8.988 1.00 1.00 C ATOM 982 CG2 ILE A 67 70.970 1.857 9.247 1.00 1.00 C ATOM 983 CD1 ILE A 67 73.758 2.254 8.609 1.00 1.00 C ATOM 0 H ILE A 67 71.031 5.064 6.496 1.00 1.00 H new ATOM 0 HA ILE A 67 72.007 2.236 6.726 1.00 1.00 H new ATOM 0 HB ILE A 67 70.790 3.979 8.922 1.00 1.00 H new ATOM 0 HG12 ILE A 67 73.234 4.347 8.486 1.00 1.00 H new ATOM 0 HG13 ILE A 67 72.943 3.633 10.060 1.00 1.00 H new ATOM 0 HG21 ILE A 67 71.036 1.953 10.331 1.00 1.00 H new ATOM 0 HG22 ILE A 67 69.938 1.650 8.964 1.00 1.00 H new ATOM 0 HG23 ILE A 67 71.608 1.038 8.916 1.00 1.00 H new ATOM 0 HD11 ILE A 67 74.791 2.458 8.892 1.00 1.00 H new ATOM 0 HD12 ILE A 67 73.408 1.364 9.131 1.00 1.00 H new ATOM 0 HD13 ILE A 67 73.703 2.089 7.533 1.00 1.00 H new ATOM 995 N CYS A 68 69.715 1.735 5.799 1.00 1.00 N ATOM 996 CA CYS A 68 68.334 1.354 5.385 1.00 1.00 C ATOM 997 C CYS A 68 67.951 0.030 6.053 1.00 1.00 C ATOM 998 O CYS A 68 68.770 -0.854 6.201 1.00 1.00 O ATOM 999 CB CYS A 68 68.286 1.202 3.862 1.00 1.00 C ATOM 1000 SG CYS A 68 68.846 -0.456 3.399 1.00 1.00 S ATOM 0 H CYS A 68 70.463 1.207 5.350 1.00 1.00 H new ATOM 0 HA CYS A 68 67.630 2.127 5.692 1.00 1.00 H new ATOM 0 HB2 CYS A 68 67.271 1.368 3.502 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.918 1.955 3.391 1.00 1.00 H new ATOM 0 HG CYS A 68 67.948 -1.024 2.650 1.00 1.00 H new ATOM 1005 N PRO A 69 66.714 -0.112 6.462 1.00 1.00 N ATOM 1006 CA PRO A 69 66.231 -1.349 7.130 1.00 1.00 C ATOM 1007 C PRO A 69 66.878 -2.612 6.553 1.00 1.00 C ATOM 1008 O PRO A 69 67.386 -3.446 7.277 1.00 1.00 O ATOM 1009 CB PRO A 69 64.730 -1.327 6.848 1.00 1.00 C ATOM 1010 CG PRO A 69 64.374 0.123 6.766 1.00 1.00 C ATOM 1011 CD PRO A 69 65.636 0.880 6.330 1.00 1.00 C ATOM 0 HA PRO A 69 66.478 -1.372 8.191 1.00 1.00 H new ATOM 0 HB2 PRO A 69 64.495 -1.844 5.918 1.00 1.00 H new ATOM 0 HB3 PRO A 69 64.172 -1.826 7.640 1.00 1.00 H new ATOM 0 HG2 PRO A 69 63.566 0.280 6.052 1.00 1.00 H new ATOM 0 HG3 PRO A 69 64.022 0.487 7.731 1.00 1.00 H new ATOM 0 HD2 PRO A 69 65.550 1.241 5.305 1.00 1.00 H new ATOM 0 HD3 PRO A 69 65.816 1.751 6.961 1.00 1.00 H new ATOM 1019 N TRP A 70 66.867 -2.759 5.257 1.00 1.00 N ATOM 1020 CA TRP A 70 67.485 -3.967 4.642 1.00 1.00 C ATOM 1021 C TRP A 70 69.004 -3.780 4.562 1.00 1.00 C ATOM 1022 O TRP A 70 69.614 -4.020 3.539 1.00 1.00 O ATOM 1023 CB TRP A 70 66.908 -4.186 3.237 1.00 1.00 C ATOM 1024 CG TRP A 70 66.637 -2.863 2.596 1.00 1.00 C ATOM 1025 CD1 TRP A 70 65.611 -2.041 2.916 1.00 1.00 C ATOM 1026 CD2 TRP A 70 67.381 -2.196 1.535 1.00 1.00 C ATOM 1027 NE1 TRP A 70 65.677 -0.912 2.120 1.00 1.00 N ATOM 1028 CE2 TRP A 70 66.750 -0.960 1.252 1.00 1.00 C ATOM 1029 CE3 TRP A 70 68.528 -2.538 0.798 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 67.243 -0.095 0.271 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 69.025 -1.673 -0.187 1.00 1.00 C ATOM 1032 CH2 TRP A 70 68.385 -0.454 -0.451 1.00 1.00 C ATOM 0 H TRP A 70 66.458 -2.096 4.598 1.00 1.00 H new ATOM 0 HA TRP A 70 67.264 -4.840 5.255 1.00 1.00 H new ATOM 0 HB2 TRP A 70 67.609 -4.759 2.630 1.00 1.00 H new ATOM 0 HB3 TRP A 70 65.988 -4.768 3.297 1.00 1.00 H new ATOM 0 HD1 TRP A 70 64.863 -2.235 3.670 1.00 1.00 H new ATOM 0 HE1 TRP A 70 65.014 -0.138 2.168 1.00 1.00 H new ATOM 0 HE3 TRP A 70 69.030 -3.474 0.992 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 66.746 0.843 0.072 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 69.907 -1.948 -0.746 1.00 1.00 H new ATOM 0 HH2 TRP A 70 68.774 0.207 -1.211 1.00 1.00 H new ATOM 1043 N GLU A 71 69.620 -3.355 5.636 1.00 1.00 N ATOM 1044 CA GLU A 71 71.100 -3.157 5.628 1.00 1.00 C ATOM 1045 C GLU A 71 71.702 -3.806 6.877 1.00 1.00 C ATOM 1046 O GLU A 71 72.893 -4.030 6.961 1.00 1.00 O ATOM 1047 CB GLU A 71 71.416 -1.656 5.614 1.00 1.00 C ATOM 1048 CG GLU A 71 71.256 -1.082 7.023 1.00 1.00 C ATOM 1049 CD GLU A 71 72.562 -1.261 7.799 1.00 1.00 C ATOM 1050 OE1 GLU A 71 73.571 -0.743 7.350 1.00 1.00 O ATOM 1051 OE2 GLU A 71 72.531 -1.913 8.830 1.00 1.00 O ATOM 0 H GLU A 71 69.160 -3.136 6.520 1.00 1.00 H new ATOM 0 HA GLU A 71 71.529 -3.619 4.739 1.00 1.00 H new ATOM 0 HB2 GLU A 71 72.433 -1.492 5.257 1.00 1.00 H new ATOM 0 HB3 GLU A 71 70.749 -1.141 4.923 1.00 1.00 H new ATOM 0 HG2 GLU A 71 70.995 -0.025 6.969 1.00 1.00 H new ATOM 0 HG3 GLU A 71 70.440 -1.586 7.542 1.00 1.00 H new ATOM 1058 N ALA A 72 70.884 -4.109 7.847 1.00 1.00 N ATOM 1059 CA ALA A 72 71.403 -4.741 9.090 1.00 1.00 C ATOM 1060 C ALA A 72 71.681 -6.224 8.837 1.00 1.00 C ATOM 1061 O ALA A 72 72.104 -6.944 9.720 1.00 1.00 O ATOM 1062 CB ALA A 72 70.362 -4.602 10.202 1.00 1.00 C ATOM 0 H ALA A 72 69.877 -3.945 7.831 1.00 1.00 H new ATOM 0 HA ALA A 72 72.327 -4.246 9.389 1.00 1.00 H new ATOM 0 HB1 ALA A 72 70.740 -5.064 11.114 1.00 1.00 H new ATOM 0 HB2 ALA A 72 70.164 -3.546 10.386 1.00 1.00 H new ATOM 0 HB3 ALA A 72 69.439 -5.097 9.900 1.00 1.00 H new ATOM 1068 N CYS A 73 71.446 -6.691 7.640 1.00 1.00 N ATOM 1069 CA CYS A 73 71.700 -8.129 7.345 1.00 1.00 C ATOM 1070 C CYS A 73 73.180 -8.441 7.581 1.00 1.00 C ATOM 1071 O CYS A 73 73.526 -9.407 8.232 1.00 1.00 O ATOM 1072 CB CYS A 73 71.338 -8.433 5.885 1.00 1.00 C ATOM 1073 SG CYS A 73 70.364 -7.067 5.206 1.00 1.00 S ATOM 0 H CYS A 73 71.091 -6.141 6.858 1.00 1.00 H new ATOM 0 HA CYS A 73 71.086 -8.746 8.001 1.00 1.00 H new ATOM 0 HB2 CYS A 73 72.245 -8.575 5.297 1.00 1.00 H new ATOM 0 HB3 CYS A 73 70.771 -9.362 5.826 1.00 1.00 H new ATOM 0 HG CYS A 73 71.157 -6.211 4.633 1.00 1.00 H new ATOM 1078 N ASN A 74 74.056 -7.628 7.054 1.00 1.00 N ATOM 1079 CA ASN A 74 75.515 -7.871 7.242 1.00 1.00 C ATOM 1080 C ASN A 74 75.820 -9.353 7.016 1.00 1.00 C ATOM 1081 O ASN A 74 76.240 -10.053 7.916 1.00 1.00 O ATOM 1082 CB ASN A 74 75.918 -7.475 8.664 1.00 1.00 C ATOM 1083 CG ASN A 74 75.521 -6.020 8.921 1.00 1.00 C ATOM 1084 OD1 ASN A 74 75.148 -5.310 8.008 1.00 1.00 O ATOM 1085 ND2 ASN A 74 75.586 -5.543 10.134 1.00 1.00 N ATOM 0 H ASN A 74 73.823 -6.804 6.500 1.00 1.00 H new ATOM 0 HA ASN A 74 76.079 -7.273 6.526 1.00 1.00 H new ATOM 0 HB2 ASN A 74 75.431 -8.129 9.387 1.00 1.00 H new ATOM 0 HB3 ASN A 74 76.993 -7.599 8.796 1.00 1.00 H new ATOM 0 HD21 ASN A 74 75.324 -4.574 10.316 1.00 1.00 H new ATOM 0 HD22 ASN A 74 75.899 -6.139 10.900 1.00 1.00 H new ATOM 1092 N HIS A 75 75.610 -9.839 5.822 1.00 1.00 N ATOM 1093 CA HIS A 75 75.887 -11.277 5.546 1.00 1.00 C ATOM 1094 C HIS A 75 75.684 -11.568 4.056 1.00 1.00 C ATOM 1095 O HIS A 75 74.573 -11.600 3.566 1.00 1.00 O ATOM 1096 CB HIS A 75 74.927 -12.143 6.369 1.00 1.00 C ATOM 1097 CG HIS A 75 75.046 -13.578 5.934 1.00 1.00 C ATOM 1098 ND1 HIS A 75 74.165 -14.151 5.029 1.00 1.00 N ATOM 1099 CD2 HIS A 75 75.938 -14.568 6.269 1.00 1.00 C ATOM 1100 CE1 HIS A 75 74.539 -15.431 4.852 1.00 1.00 C ATOM 1101 NE2 HIS A 75 75.613 -15.734 5.584 1.00 1.00 N ATOM 0 H HIS A 75 75.259 -9.303 5.028 1.00 1.00 H new ATOM 0 HA HIS A 75 76.917 -11.506 5.819 1.00 1.00 H new ATOM 0 HB2 HIS A 75 75.159 -12.053 7.430 1.00 1.00 H new ATOM 0 HB3 HIS A 75 73.902 -11.796 6.236 1.00 1.00 H new ATOM 0 HD2 HIS A 75 76.763 -14.458 6.957 1.00 1.00 H new ATOM 0 HE1 HIS A 75 74.033 -16.127 4.199 1.00 1.00 H new ATOM 0 HE2 HIS A 75 76.094 -16.632 5.631 1.00 1.00 H new ATOM 1110 N CYS A 76 76.751 -11.792 3.334 1.00 1.00 N ATOM 1111 CA CYS A 76 76.628 -12.096 1.882 1.00 1.00 C ATOM 1112 C CYS A 76 77.631 -13.189 1.512 1.00 1.00 C ATOM 1113 O CYS A 76 78.207 -13.834 2.366 1.00 1.00 O ATOM 1114 CB CYS A 76 76.929 -10.836 1.062 1.00 1.00 C ATOM 1115 SG CYS A 76 76.571 -9.366 2.056 1.00 1.00 S ATOM 0 H CYS A 76 77.706 -11.777 3.692 1.00 1.00 H new ATOM 0 HA CYS A 76 75.614 -12.433 1.667 1.00 1.00 H new ATOM 0 HB2 CYS A 76 77.974 -10.832 0.752 1.00 1.00 H new ATOM 0 HB3 CYS A 76 76.327 -10.829 0.153 1.00 1.00 H new ATOM 0 HG CYS A 76 76.829 -8.298 1.360 1.00 1.00 H new ATOM 1120 N GLU A 77 77.852 -13.386 0.248 1.00 1.00 N ATOM 1121 CA GLU A 77 78.830 -14.420 -0.190 1.00 1.00 C ATOM 1122 C GLU A 77 80.246 -13.917 0.100 1.00 1.00 C ATOM 1123 O GLU A 77 80.436 -12.780 0.477 1.00 1.00 O ATOM 1124 CB GLU A 77 78.671 -14.670 -1.691 1.00 1.00 C ATOM 1125 CG GLU A 77 77.335 -15.367 -1.953 1.00 1.00 C ATOM 1126 CD GLU A 77 77.225 -15.719 -3.438 1.00 1.00 C ATOM 1127 OE1 GLU A 77 77.876 -15.061 -4.232 1.00 1.00 O ATOM 1128 OE2 GLU A 77 76.491 -16.640 -3.756 1.00 1.00 O ATOM 0 H GLU A 77 77.396 -12.874 -0.508 1.00 1.00 H new ATOM 0 HA GLU A 77 78.652 -15.351 0.349 1.00 1.00 H new ATOM 0 HB2 GLU A 77 78.714 -13.726 -2.234 1.00 1.00 H new ATOM 0 HB3 GLU A 77 79.493 -15.286 -2.057 1.00 1.00 H new ATOM 0 HG2 GLU A 77 77.259 -16.270 -1.348 1.00 1.00 H new ATOM 0 HG3 GLU A 77 76.510 -14.717 -1.660 1.00 1.00 H new ATOM 1135 N LEU A 78 81.236 -14.754 -0.079 1.00 1.00 N ATOM 1136 CA LEU A 78 82.648 -14.333 0.179 1.00 1.00 C ATOM 1137 C LEU A 78 82.819 -13.928 1.649 1.00 1.00 C ATOM 1138 O LEU A 78 83.631 -14.485 2.357 1.00 1.00 O ATOM 1139 CB LEU A 78 83.020 -13.155 -0.733 1.00 1.00 C ATOM 1140 CG LEU A 78 83.435 -13.683 -2.107 1.00 1.00 C ATOM 1141 CD1 LEU A 78 83.158 -12.618 -3.169 1.00 1.00 C ATOM 1142 CD2 LEU A 78 84.929 -14.014 -2.095 1.00 1.00 C ATOM 0 H LEU A 78 81.127 -15.718 -0.395 1.00 1.00 H new ATOM 0 HA LEU A 78 83.309 -15.173 -0.036 1.00 1.00 H new ATOM 0 HB2 LEU A 78 82.172 -12.477 -0.833 1.00 1.00 H new ATOM 0 HB3 LEU A 78 83.835 -12.582 -0.291 1.00 1.00 H new ATOM 0 HG LEU A 78 82.864 -14.582 -2.338 1.00 1.00 H new ATOM 0 HD11 LEU A 78 83.454 -12.995 -4.148 1.00 1.00 H new ATOM 0 HD12 LEU A 78 82.094 -12.381 -3.178 1.00 1.00 H new ATOM 0 HD13 LEU A 78 83.728 -11.718 -2.939 1.00 1.00 H new ATOM 0 HD21 LEU A 78 85.226 -14.390 -3.074 1.00 1.00 H new ATOM 0 HD22 LEU A 78 85.499 -13.114 -1.864 1.00 1.00 H new ATOM 0 HD23 LEU A 78 85.127 -14.773 -1.339 1.00 1.00 H new