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= 0.0323 USER MOD Single : A 62 THR OG1 : rot 63:sc= 0.539 USER MOD Single : A 65 THR OG1 : rot 99:sc= -0.326! USER MOD Single : A 68 CYS SG : rot -90:sc= -0.237 USER MOD Single : A 73 CYS SG : rot 180:sc= -1.65 USER MOD Single : A 74 ASN : amide:sc= -1.27! C(o=-1.3!,f=-6.6!) USER MOD Single : A 75 HIS : no HD1:sc= -0.972 K(o=-0.97,f=-1.6!) USER MOD Single : A 76 CYS SG : rot 170:sc= -3.11! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 63.574 6.810 -4.325 1.00 1.00 N ATOM 878 CA GLY A 59 62.242 6.321 -3.871 1.00 1.00 C ATOM 879 C GLY A 59 62.413 5.479 -2.606 1.00 1.00 C ATOM 880 O GLY A 59 61.474 5.249 -1.869 1.00 1.00 O ATOM 0 HA2 GLY A 59 61.581 7.165 -3.673 1.00 1.00 H new ATOM 0 HA3 GLY A 59 61.774 5.727 -4.656 1.00 1.00 H new ATOM 884 N CYS A 60 63.606 5.018 -2.347 1.00 1.00 N ATOM 885 CA CYS A 60 63.837 4.193 -1.128 1.00 1.00 C ATOM 886 C CYS A 60 63.521 5.024 0.117 1.00 1.00 C ATOM 887 O CYS A 60 62.406 5.036 0.599 1.00 1.00 O ATOM 888 CB CYS A 60 65.299 3.743 -1.089 1.00 1.00 C ATOM 889 SG CYS A 60 65.731 2.959 -2.662 1.00 1.00 S ATOM 0 H CYS A 60 64.430 5.177 -2.927 1.00 1.00 H new ATOM 0 HA CYS A 60 63.189 3.317 -1.151 1.00 1.00 H new ATOM 0 HB2 CYS A 60 65.949 4.599 -0.906 1.00 1.00 H new ATOM 0 HB3 CYS A 60 65.454 3.044 -0.267 1.00 1.00 H new ATOM 0 HG CYS A 60 66.974 2.579 -2.630 1.00 1.00 H new ATOM 894 N GLY A 61 64.491 5.725 0.643 1.00 1.00 N ATOM 895 CA GLY A 61 64.235 6.556 1.854 1.00 1.00 C ATOM 896 C GLY A 61 65.515 6.668 2.685 1.00 1.00 C ATOM 897 O GLY A 61 65.777 5.858 3.552 1.00 1.00 O ATOM 0 H GLY A 61 65.446 5.757 0.287 1.00 1.00 H new ATOM 0 HA2 GLY A 61 63.893 7.548 1.560 1.00 1.00 H new ATOM 0 HA3 GLY A 61 63.440 6.109 2.452 1.00 1.00 H new ATOM 901 N THR A 62 66.313 7.671 2.433 1.00 1.00 N ATOM 902 CA THR A 62 67.569 7.836 3.217 1.00 1.00 C ATOM 903 C THR A 62 67.229 8.440 4.582 1.00 1.00 C ATOM 904 O THR A 62 67.117 9.640 4.732 1.00 1.00 O ATOM 905 CB THR A 62 68.525 8.765 2.464 1.00 1.00 C ATOM 906 OG1 THR A 62 68.158 10.116 2.706 1.00 1.00 O ATOM 907 CG2 THR A 62 68.447 8.474 0.964 1.00 1.00 C ATOM 0 H THR A 62 66.149 8.381 1.720 1.00 1.00 H new ATOM 0 HA THR A 62 68.049 6.867 3.355 1.00 1.00 H new ATOM 0 HB THR A 62 69.544 8.597 2.811 1.00 1.00 H new ATOM 0 HG1 THR A 62 68.251 10.314 3.661 1.00 1.00 H new ATOM 0 HG21 THR A 62 69.128 9.136 0.429 1.00 1.00 H new ATOM 0 HG22 THR A 62 68.729 7.437 0.779 1.00 1.00 H new ATOM 0 HG23 THR A 62 67.429 8.641 0.613 1.00 1.00 H new ATOM 915 N ASP A 63 67.049 7.614 5.575 1.00 1.00 N ATOM 916 CA ASP A 63 66.700 8.135 6.926 1.00 1.00 C ATOM 917 C ASP A 63 67.901 8.859 7.542 1.00 1.00 C ATOM 918 O ASP A 63 67.773 9.539 8.540 1.00 1.00 O ATOM 919 CB ASP A 63 66.288 6.971 7.830 1.00 1.00 C ATOM 920 CG ASP A 63 65.521 7.510 9.039 1.00 1.00 C ATOM 921 OD1 ASP A 63 66.029 8.413 9.683 1.00 1.00 O ATOM 922 OD2 ASP A 63 64.440 7.009 9.301 1.00 1.00 O ATOM 0 H ASP A 63 67.129 6.599 5.509 1.00 1.00 H new ATOM 0 HA ASP A 63 65.873 8.839 6.831 1.00 1.00 H new ATOM 0 HB2 ASP A 63 65.666 6.268 7.275 1.00 1.00 H new ATOM 0 HB3 ASP A 63 67.171 6.423 8.161 1.00 1.00 H new ATOM 927 N ILE A 64 69.066 8.718 6.964 1.00 1.00 N ATOM 928 CA ILE A 64 70.268 9.403 7.532 1.00 1.00 C ATOM 929 C ILE A 64 70.982 10.199 6.439 1.00 1.00 C ATOM 930 O ILE A 64 71.750 11.096 6.721 1.00 1.00 O ATOM 931 CB ILE A 64 71.225 8.359 8.122 1.00 1.00 C ATOM 932 CG1 ILE A 64 70.865 8.110 9.588 1.00 1.00 C ATOM 933 CG2 ILE A 64 72.663 8.874 8.032 1.00 1.00 C ATOM 934 CD1 ILE A 64 71.746 6.992 10.148 1.00 1.00 C ATOM 0 H ILE A 64 69.238 8.161 6.127 1.00 1.00 H new ATOM 0 HA ILE A 64 69.950 10.087 8.318 1.00 1.00 H new ATOM 0 HB ILE A 64 71.137 7.428 7.561 1.00 1.00 H new ATOM 0 HG12 ILE A 64 71.005 9.022 10.168 1.00 1.00 H new ATOM 0 HG13 ILE A 64 69.813 7.836 9.674 1.00 1.00 H new ATOM 0 HG21 ILE A 64 73.342 8.132 8.451 1.00 1.00 H new ATOM 0 HG22 ILE A 64 72.921 9.053 6.988 1.00 1.00 H new ATOM 0 HG23 ILE A 64 72.752 9.805 8.592 1.00 1.00 H new ATOM 0 HD11 ILE A 64 71.489 6.815 11.192 1.00 1.00 H new ATOM 0 HD12 ILE A 64 71.584 6.079 9.575 1.00 1.00 H new ATOM 0 HD13 ILE A 64 72.794 7.284 10.076 1.00 1.00 H new ATOM 946 N THR A 65 70.750 9.868 5.200 1.00 1.00 N ATOM 947 CA THR A 65 71.427 10.591 4.084 1.00 1.00 C ATOM 948 C THR A 65 72.809 9.976 3.855 1.00 1.00 C ATOM 949 O THR A 65 73.154 9.605 2.751 1.00 1.00 O ATOM 950 CB THR A 65 71.568 12.085 4.418 1.00 1.00 C ATOM 951 OG1 THR A 65 70.500 12.481 5.267 1.00 1.00 O ATOM 952 CG2 THR A 65 71.528 12.905 3.127 1.00 1.00 C ATOM 0 H THR A 65 70.117 9.123 4.909 1.00 1.00 H new ATOM 0 HA THR A 65 70.826 10.496 3.179 1.00 1.00 H new ATOM 0 HB THR A 65 72.518 12.257 4.924 1.00 1.00 H new ATOM 0 HG1 THR A 65 70.807 12.488 6.198 1.00 1.00 H new ATOM 0 HG21 THR A 65 71.628 13.964 3.365 1.00 1.00 H new ATOM 0 HG22 THR A 65 72.348 12.600 2.477 1.00 1.00 H new ATOM 0 HG23 THR A 65 70.579 12.736 2.618 1.00 1.00 H new ATOM 960 N VAL A 66 73.604 9.851 4.888 1.00 1.00 N ATOM 961 CA VAL A 66 74.954 9.243 4.709 1.00 1.00 C ATOM 962 C VAL A 66 74.864 7.729 4.934 1.00 1.00 C ATOM 963 O VAL A 66 75.135 6.953 4.039 1.00 1.00 O ATOM 964 CB VAL A 66 75.971 9.869 5.681 1.00 1.00 C ATOM 965 CG1 VAL A 66 76.414 11.233 5.149 1.00 1.00 C ATOM 966 CG2 VAL A 66 75.319 10.046 7.054 1.00 1.00 C ATOM 0 H VAL A 66 73.378 10.141 5.839 1.00 1.00 H new ATOM 0 HA VAL A 66 75.297 9.439 3.693 1.00 1.00 H new ATOM 0 HB VAL A 66 76.838 9.215 5.770 1.00 1.00 H new ATOM 0 HG11 VAL A 66 77.134 11.676 5.837 1.00 1.00 H new ATOM 0 HG12 VAL A 66 76.877 11.109 4.170 1.00 1.00 H new ATOM 0 HG13 VAL A 66 75.547 11.888 5.060 1.00 1.00 H new ATOM 0 HG21 VAL A 66 76.038 10.489 7.744 1.00 1.00 H new ATOM 0 HG22 VAL A 66 74.452 10.700 6.963 1.00 1.00 H new ATOM 0 HG23 VAL A 66 75.002 9.075 7.434 1.00 1.00 H new ATOM 976 N ILE A 67 74.484 7.291 6.112 1.00 1.00 N ATOM 977 CA ILE A 67 74.382 5.820 6.355 1.00 1.00 C ATOM 978 C ILE A 67 73.087 5.475 7.108 1.00 1.00 C ATOM 979 O ILE A 67 73.060 5.406 8.320 1.00 1.00 O ATOM 980 CB ILE A 67 75.584 5.359 7.184 1.00 1.00 C ATOM 981 CG1 ILE A 67 76.859 5.494 6.349 1.00 1.00 C ATOM 982 CG2 ILE A 67 75.394 3.896 7.590 1.00 1.00 C ATOM 983 CD1 ILE A 67 78.081 5.272 7.243 1.00 1.00 C ATOM 0 H ILE A 67 74.243 7.883 6.907 1.00 1.00 H new ATOM 0 HA ILE A 67 74.370 5.311 5.391 1.00 1.00 H new ATOM 0 HB ILE A 67 75.667 5.976 8.079 1.00 1.00 H new ATOM 0 HG12 ILE A 67 76.853 4.767 5.537 1.00 1.00 H new ATOM 0 HG13 ILE A 67 76.904 6.483 5.892 1.00 1.00 H new ATOM 0 HG21 ILE A 67 76.250 3.568 8.180 1.00 1.00 H new ATOM 0 HG22 ILE A 67 74.485 3.798 8.184 1.00 1.00 H new ATOM 0 HG23 ILE A 67 75.312 3.278 6.696 1.00 1.00 H new ATOM 0 HD11 ILE A 67 78.989 5.368 6.648 1.00 1.00 H new ATOM 0 HD12 ILE A 67 78.089 6.016 8.040 1.00 1.00 H new ATOM 0 HD13 ILE A 67 78.037 4.274 7.679 1.00 1.00 H new ATOM 995 N CYS A 68 72.025 5.223 6.391 1.00 1.00 N ATOM 996 CA CYS A 68 70.740 4.840 7.044 1.00 1.00 C ATOM 997 C CYS A 68 70.910 3.475 7.722 1.00 1.00 C ATOM 998 O CYS A 68 71.770 2.699 7.356 1.00 1.00 O ATOM 999 CB CYS A 68 69.637 4.754 5.980 1.00 1.00 C ATOM 1000 SG CYS A 68 70.207 5.548 4.457 1.00 1.00 S ATOM 0 H CYS A 68 71.993 5.266 5.372 1.00 1.00 H new ATOM 0 HA CYS A 68 70.465 5.586 7.790 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.383 3.712 5.787 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.731 5.241 6.340 1.00 1.00 H new ATOM 0 HG CYS A 68 69.885 6.807 4.477 1.00 1.00 H new ATOM 1005 N PRO A 69 70.096 3.178 8.705 1.00 1.00 N ATOM 1006 CA PRO A 69 70.164 1.878 9.441 1.00 1.00 C ATOM 1007 C PRO A 69 70.031 0.676 8.501 1.00 1.00 C ATOM 1008 O PRO A 69 70.541 -0.393 8.772 1.00 1.00 O ATOM 1009 CB PRO A 69 68.983 1.932 10.426 1.00 1.00 C ATOM 1010 CG PRO A 69 68.114 3.056 9.962 1.00 1.00 C ATOM 1011 CD PRO A 69 69.021 4.037 9.220 1.00 1.00 C ATOM 0 HA PRO A 69 71.125 1.750 9.939 1.00 1.00 H new ATOM 0 HB2 PRO A 69 68.434 0.990 10.430 1.00 1.00 H new ATOM 0 HB3 PRO A 69 69.331 2.102 11.445 1.00 1.00 H new ATOM 0 HG2 PRO A 69 67.324 2.689 9.307 1.00 1.00 H new ATOM 0 HG3 PRO A 69 67.627 3.543 10.807 1.00 1.00 H new ATOM 0 HD2 PRO A 69 68.491 4.545 8.414 1.00 1.00 H new ATOM 0 HD3 PRO A 69 69.407 4.810 9.885 1.00 1.00 H new ATOM 1019 N TRP A 70 69.354 0.841 7.397 1.00 1.00 N ATOM 1020 CA TRP A 70 69.200 -0.294 6.444 1.00 1.00 C ATOM 1021 C TRP A 70 70.545 -0.561 5.767 1.00 1.00 C ATOM 1022 O TRP A 70 70.638 -0.649 4.558 1.00 1.00 O ATOM 1023 CB TRP A 70 68.150 0.059 5.388 1.00 1.00 C ATOM 1024 CG TRP A 70 67.940 -1.112 4.482 1.00 1.00 C ATOM 1025 CD1 TRP A 70 67.609 -2.359 4.889 1.00 1.00 C ATOM 1026 CD2 TRP A 70 68.041 -1.168 3.029 1.00 1.00 C ATOM 1027 NE1 TRP A 70 67.499 -3.177 3.780 1.00 1.00 N ATOM 1028 CE2 TRP A 70 67.756 -2.491 2.610 1.00 1.00 C ATOM 1029 CE3 TRP A 70 68.347 -0.212 2.045 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 67.776 -2.850 1.260 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 68.368 -0.569 0.689 1.00 1.00 C ATOM 1032 CH2 TRP A 70 68.083 -1.884 0.296 1.00 1.00 C ATOM 0 H TRP A 70 68.902 1.711 7.115 1.00 1.00 H new ATOM 0 HA TRP A 70 68.877 -1.185 6.981 1.00 1.00 H new ATOM 0 HB2 TRP A 70 67.211 0.332 5.870 1.00 1.00 H new ATOM 0 HB3 TRP A 70 68.476 0.925 4.811 1.00 1.00 H new ATOM 0 HD1 TRP A 70 67.456 -2.665 5.913 1.00 1.00 H new ATOM 0 HE1 TRP A 70 67.257 -4.167 3.821 1.00 1.00 H new ATOM 0 HE3 TRP A 70 68.567 0.805 2.335 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 67.556 -3.865 0.963 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 68.605 0.174 -0.058 1.00 1.00 H new ATOM 0 HH2 TRP A 70 68.100 -2.151 -0.750 1.00 1.00 H new ATOM 1043 N GLU A 71 71.589 -0.684 6.544 1.00 1.00 N ATOM 1044 CA GLU A 71 72.941 -0.939 5.967 1.00 1.00 C ATOM 1045 C GLU A 71 73.611 -2.081 6.736 1.00 1.00 C ATOM 1046 O GLU A 71 74.370 -2.853 6.184 1.00 1.00 O ATOM 1047 CB GLU A 71 73.786 0.337 6.091 1.00 1.00 C ATOM 1048 CG GLU A 71 73.755 1.101 4.766 1.00 1.00 C ATOM 1049 CD GLU A 71 74.730 0.455 3.780 1.00 1.00 C ATOM 1050 OE1 GLU A 71 74.430 -0.627 3.303 1.00 1.00 O ATOM 1051 OE2 GLU A 71 75.761 1.053 3.519 1.00 1.00 O ATOM 0 H GLU A 71 71.562 -0.618 7.562 1.00 1.00 H new ATOM 0 HA GLU A 71 72.853 -1.216 4.917 1.00 1.00 H new ATOM 0 HB2 GLU A 71 73.400 0.965 6.894 1.00 1.00 H new ATOM 0 HB3 GLU A 71 74.813 0.082 6.352 1.00 1.00 H new ATOM 0 HG2 GLU A 71 72.746 1.094 4.353 1.00 1.00 H new ATOM 0 HG3 GLU A 71 74.025 2.144 4.929 1.00 1.00 H new ATOM 1058 N ALA A 72 73.333 -2.197 8.006 1.00 1.00 N ATOM 1059 CA ALA A 72 73.950 -3.290 8.809 1.00 1.00 C ATOM 1060 C ALA A 72 73.352 -4.633 8.383 1.00 1.00 C ATOM 1061 O ALA A 72 73.272 -5.564 9.160 1.00 1.00 O ATOM 1062 CB ALA A 72 73.663 -3.053 10.291 1.00 1.00 C ATOM 0 H ALA A 72 72.705 -1.581 8.522 1.00 1.00 H new ATOM 0 HA ALA A 72 75.027 -3.302 8.643 1.00 1.00 H new ATOM 0 HB1 ALA A 72 74.113 -3.851 10.881 1.00 1.00 H new ATOM 0 HB2 ALA A 72 74.085 -2.095 10.595 1.00 1.00 H new ATOM 0 HB3 ALA A 72 72.586 -3.043 10.456 1.00 1.00 H new ATOM 1068 N CYS A 73 72.925 -4.736 7.156 1.00 1.00 N ATOM 1069 CA CYS A 73 72.323 -6.012 6.674 1.00 1.00 C ATOM 1070 C CYS A 73 73.437 -7.005 6.332 1.00 1.00 C ATOM 1071 O CYS A 73 73.339 -8.183 6.614 1.00 1.00 O ATOM 1072 CB CYS A 73 71.471 -5.729 5.429 1.00 1.00 C ATOM 1073 SG CYS A 73 72.113 -6.676 4.026 1.00 1.00 S ATOM 0 H CYS A 73 72.967 -3.989 6.463 1.00 1.00 H new ATOM 0 HA CYS A 73 71.692 -6.441 7.453 1.00 1.00 H new ATOM 0 HB2 CYS A 73 70.432 -5.999 5.618 1.00 1.00 H new ATOM 0 HB3 CYS A 73 71.487 -4.664 5.199 1.00 1.00 H new ATOM 0 HG CYS A 73 71.389 -6.436 2.973 1.00 1.00 H new ATOM 1078 N ASN A 74 74.491 -6.542 5.720 1.00 1.00 N ATOM 1079 CA ASN A 74 75.606 -7.462 5.356 1.00 1.00 C ATOM 1080 C ASN A 74 75.048 -8.670 4.598 1.00 1.00 C ATOM 1081 O ASN A 74 74.256 -8.531 3.687 1.00 1.00 O ATOM 1082 CB ASN A 74 76.311 -7.936 6.628 1.00 1.00 C ATOM 1083 CG ASN A 74 76.655 -6.728 7.501 1.00 1.00 C ATOM 1084 OD1 ASN A 74 76.229 -5.624 7.226 1.00 1.00 O ATOM 1085 ND2 ASN A 74 77.414 -6.891 8.550 1.00 1.00 N ATOM 0 H ASN A 74 74.629 -5.567 5.456 1.00 1.00 H new ATOM 0 HA ASN A 74 76.318 -6.935 4.721 1.00 1.00 H new ATOM 0 HB2 ASN A 74 75.669 -8.624 7.178 1.00 1.00 H new ATOM 0 HB3 ASN A 74 77.218 -8.483 6.371 1.00 1.00 H new ATOM 0 HD21 ASN A 74 77.649 -6.092 9.138 1.00 1.00 H new ATOM 0 HD22 ASN A 74 77.772 -7.818 8.781 1.00 1.00 H new ATOM 1092 N HIS A 75 75.458 -9.856 4.965 1.00 1.00 N ATOM 1093 CA HIS A 75 74.954 -11.074 4.265 1.00 1.00 C ATOM 1094 C HIS A 75 75.169 -10.924 2.758 1.00 1.00 C ATOM 1095 O HIS A 75 74.300 -10.474 2.039 1.00 1.00 O ATOM 1096 CB HIS A 75 73.461 -11.255 4.552 1.00 1.00 C ATOM 1097 CG HIS A 75 72.953 -12.464 3.816 1.00 1.00 C ATOM 1098 ND1 HIS A 75 73.807 -13.383 3.225 1.00 1.00 N ATOM 1099 CD2 HIS A 75 71.680 -12.919 3.567 1.00 1.00 C ATOM 1100 CE1 HIS A 75 73.048 -14.336 2.655 1.00 1.00 C ATOM 1101 NE2 HIS A 75 71.747 -14.100 2.834 1.00 1.00 N ATOM 0 H HIS A 75 76.121 -10.034 5.720 1.00 1.00 H new ATOM 0 HA HIS A 75 75.499 -11.947 4.625 1.00 1.00 H new ATOM 0 HB2 HIS A 75 73.297 -11.372 5.623 1.00 1.00 H new ATOM 0 HB3 HIS A 75 72.910 -10.368 4.241 1.00 1.00 H new ATOM 0 HD2 HIS A 75 70.770 -12.435 3.890 1.00 1.00 H new ATOM 0 HE1 HIS A 75 73.443 -15.187 2.119 1.00 1.00 H new ATOM 0 HE2 HIS A 75 70.966 -14.666 2.503 1.00 1.00 H new ATOM 1110 N CYS A 76 76.322 -11.302 2.276 1.00 1.00 N ATOM 1111 CA CYS A 76 76.600 -11.186 0.820 1.00 1.00 C ATOM 1112 C CYS A 76 78.003 -11.723 0.536 1.00 1.00 C ATOM 1113 O CYS A 76 78.798 -11.919 1.434 1.00 1.00 O ATOM 1114 CB CYS A 76 76.507 -9.716 0.400 1.00 1.00 C ATOM 1115 SG CYS A 76 77.348 -9.483 -1.186 1.00 1.00 S ATOM 0 H CYS A 76 77.085 -11.687 2.832 1.00 1.00 H new ATOM 0 HA CYS A 76 75.870 -11.764 0.254 1.00 1.00 H new ATOM 0 HB2 CYS A 76 75.462 -9.417 0.316 1.00 1.00 H new ATOM 0 HB3 CYS A 76 76.961 -9.081 1.161 1.00 1.00 H new ATOM 0 HG CYS A 76 77.088 -8.295 -1.644 1.00 1.00 H new ATOM 1120 N GLU A 77 78.303 -11.981 -0.701 1.00 1.00 N ATOM 1121 CA GLU A 77 79.645 -12.527 -1.054 1.00 1.00 C ATOM 1122 C GLU A 77 80.727 -11.464 -0.830 1.00 1.00 C ATOM 1123 O GLU A 77 81.629 -11.309 -1.629 1.00 1.00 O ATOM 1124 CB GLU A 77 79.642 -12.958 -2.525 1.00 1.00 C ATOM 1125 CG GLU A 77 80.737 -14.001 -2.756 1.00 1.00 C ATOM 1126 CD GLU A 77 80.676 -14.493 -4.203 1.00 1.00 C ATOM 1127 OE1 GLU A 77 79.882 -15.379 -4.474 1.00 1.00 O ATOM 1128 OE2 GLU A 77 81.426 -13.977 -5.016 1.00 1.00 O ATOM 0 H GLU A 77 77.674 -11.837 -1.491 1.00 1.00 H new ATOM 0 HA GLU A 77 79.861 -13.385 -0.418 1.00 1.00 H new ATOM 0 HB2 GLU A 77 78.669 -13.372 -2.791 1.00 1.00 H new ATOM 0 HB3 GLU A 77 79.807 -12.094 -3.168 1.00 1.00 H new ATOM 0 HG2 GLU A 77 81.716 -13.568 -2.549 1.00 1.00 H new ATOM 0 HG3 GLU A 77 80.607 -14.838 -2.070 1.00 1.00 H new ATOM 1135 N LEU A 78 80.654 -10.740 0.254 1.00 1.00 N ATOM 1136 CA LEU A 78 81.688 -9.702 0.530 1.00 1.00 C ATOM 1137 C LEU A 78 81.501 -9.167 1.951 1.00 1.00 C ATOM 1138 O LEU A 78 80.406 -8.843 2.365 1.00 1.00 O ATOM 1139 CB LEU A 78 81.567 -8.560 -0.489 1.00 1.00 C ATOM 1140 CG LEU A 78 80.288 -7.763 -0.226 1.00 1.00 C ATOM 1141 CD1 LEU A 78 80.619 -6.528 0.614 1.00 1.00 C ATOM 1142 CD2 LEU A 78 79.680 -7.323 -1.559 1.00 1.00 C ATOM 0 H LEU A 78 79.923 -10.823 0.960 1.00 1.00 H new ATOM 0 HA LEU A 78 82.681 -10.143 0.441 1.00 1.00 H new ATOM 0 HB2 LEU A 78 82.435 -7.905 -0.419 1.00 1.00 H new ATOM 0 HB3 LEU A 78 81.553 -8.964 -1.501 1.00 1.00 H new ATOM 0 HG LEU A 78 79.575 -8.388 0.312 1.00 1.00 H new ATOM 0 HD11 LEU A 78 79.708 -5.960 0.801 1.00 1.00 H new ATOM 0 HD12 LEU A 78 81.054 -6.840 1.564 1.00 1.00 H new ATOM 0 HD13 LEU A 78 81.332 -5.903 0.076 1.00 1.00 H new ATOM 0 HD21 LEU A 78 78.768 -6.755 -1.373 1.00 1.00 H new ATOM 0 HD22 LEU A 78 80.394 -6.698 -2.096 1.00 1.00 H new ATOM 0 HD23 LEU A 78 79.444 -8.202 -2.159 1.00 1.00 H new