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 Set 1.1: A 73 CYS SG : rot -62:sc= -1.64! USER MOD Set 1.2: A 76 CYS SG : rot 180:sc= 0 USER MOD Single : A 60 CYS SG : rot 180:sc= -0.0357 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -62:sc= -1.22! USER MOD Single : A 68 CYS SG : rot 180:sc= -1.62 USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 HIS : no HD1:sc= -5.26! C(o=-5.3!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 71.555 12.222 1.246 1.00 1.00 N ATOM 878 CA GLY A 59 71.091 11.816 -0.112 1.00 1.00 C ATOM 879 C GLY A 59 70.026 10.726 0.015 1.00 1.00 C ATOM 880 O GLY A 59 69.593 10.152 -0.965 1.00 1.00 O ATOM 0 HA2 GLY A 59 70.683 12.677 -0.641 1.00 1.00 H new ATOM 0 HA3 GLY A 59 71.932 11.450 -0.701 1.00 1.00 H new ATOM 884 N CYS A 60 69.599 10.435 1.214 1.00 1.00 N ATOM 885 CA CYS A 60 68.563 9.380 1.402 1.00 1.00 C ATOM 886 C CYS A 60 67.746 9.688 2.660 1.00 1.00 C ATOM 887 O CYS A 60 66.693 10.291 2.595 1.00 1.00 O ATOM 888 CB CYS A 60 69.244 8.013 1.547 1.00 1.00 C ATOM 889 SG CYS A 60 70.999 8.250 1.920 1.00 1.00 S ATOM 0 H CYS A 60 69.923 10.882 2.071 1.00 1.00 H new ATOM 0 HA CYS A 60 67.900 9.360 0.537 1.00 1.00 H new ATOM 0 HB2 CYS A 60 68.767 7.439 2.341 1.00 1.00 H new ATOM 0 HB3 CYS A 60 69.131 7.439 0.627 1.00 1.00 H new ATOM 0 HG CYS A 60 71.576 7.092 2.045 1.00 1.00 H new ATOM 894 N GLY A 61 68.219 9.278 3.804 1.00 1.00 N ATOM 895 CA GLY A 61 67.465 9.549 5.062 1.00 1.00 C ATOM 896 C GLY A 61 68.419 9.487 6.255 1.00 1.00 C ATOM 897 O GLY A 61 69.370 10.239 6.340 1.00 1.00 O ATOM 0 H GLY A 61 69.094 8.767 3.923 1.00 1.00 H new ATOM 0 HA2 GLY A 61 66.994 10.530 5.011 1.00 1.00 H new ATOM 0 HA3 GLY A 61 66.666 8.818 5.184 1.00 1.00 H new ATOM 901 N THR A 62 68.174 8.596 7.178 1.00 1.00 N ATOM 902 CA THR A 62 69.066 8.482 8.367 1.00 1.00 C ATOM 903 C THR A 62 69.230 7.008 8.739 1.00 1.00 C ATOM 904 O THR A 62 69.765 6.677 9.779 1.00 1.00 O ATOM 905 CB THR A 62 68.451 9.238 9.546 1.00 1.00 C ATOM 906 OG1 THR A 62 67.391 8.470 10.097 1.00 1.00 O ATOM 907 CG2 THR A 62 67.912 10.586 9.065 1.00 1.00 C ATOM 0 H THR A 62 67.392 7.941 7.159 1.00 1.00 H new ATOM 0 HA THR A 62 70.040 8.911 8.131 1.00 1.00 H new ATOM 0 HB THR A 62 69.212 9.406 10.308 1.00 1.00 H new ATOM 0 HG1 THR A 62 66.997 8.952 10.854 1.00 1.00 H new ATOM 0 HG21 THR A 62 67.474 11.124 9.906 1.00 1.00 H new ATOM 0 HG22 THR A 62 68.727 11.174 8.643 1.00 1.00 H new ATOM 0 HG23 THR A 62 67.150 10.422 8.303 1.00 1.00 H new ATOM 915 N ASP A 63 68.780 6.120 7.896 1.00 1.00 N ATOM 916 CA ASP A 63 68.918 4.670 8.202 1.00 1.00 C ATOM 917 C ASP A 63 70.393 4.277 8.112 1.00 1.00 C ATOM 918 O ASP A 63 70.733 3.115 8.005 1.00 1.00 O ATOM 919 CB ASP A 63 68.107 3.854 7.193 1.00 1.00 C ATOM 920 CG ASP A 63 68.175 2.371 7.562 1.00 1.00 C ATOM 921 OD1 ASP A 63 68.120 2.072 8.744 1.00 1.00 O ATOM 922 OD2 ASP A 63 68.281 1.560 6.657 1.00 1.00 O ATOM 0 H ASP A 63 68.323 6.336 7.010 1.00 1.00 H new ATOM 0 HA ASP A 63 68.546 4.470 9.207 1.00 1.00 H new ATOM 0 HB2 ASP A 63 67.070 4.191 7.187 1.00 1.00 H new ATOM 0 HB3 ASP A 63 68.498 4.008 6.187 1.00 1.00 H new ATOM 927 N ILE A 64 71.273 5.243 8.154 1.00 1.00 N ATOM 928 CA ILE A 64 72.731 4.942 8.072 1.00 1.00 C ATOM 929 C ILE A 64 73.477 5.790 9.105 1.00 1.00 C ATOM 930 O ILE A 64 73.559 5.440 10.263 1.00 1.00 O ATOM 931 CB ILE A 64 73.240 5.279 6.666 1.00 1.00 C ATOM 932 CG1 ILE A 64 72.353 4.591 5.626 1.00 1.00 C ATOM 933 CG2 ILE A 64 74.680 4.786 6.512 1.00 1.00 C ATOM 934 CD1 ILE A 64 72.890 4.884 4.223 1.00 1.00 C ATOM 0 H ILE A 64 71.042 6.233 8.242 1.00 1.00 H new ATOM 0 HA ILE A 64 72.903 3.885 8.275 1.00 1.00 H new ATOM 0 HB ILE A 64 73.208 6.358 6.517 1.00 1.00 H new ATOM 0 HG12 ILE A 64 72.334 3.516 5.803 1.00 1.00 H new ATOM 0 HG13 ILE A 64 71.326 4.946 5.716 1.00 1.00 H new ATOM 0 HG21 ILE A 64 75.042 5.026 5.512 1.00 1.00 H new ATOM 0 HG22 ILE A 64 75.313 5.274 7.253 1.00 1.00 H new ATOM 0 HG23 ILE A 64 74.713 3.707 6.661 1.00 1.00 H new ATOM 0 HD11 ILE A 64 72.258 4.394 3.482 1.00 1.00 H new ATOM 0 HD12 ILE A 64 72.886 5.960 4.049 1.00 1.00 H new ATOM 0 HD13 ILE A 64 73.909 4.507 4.137 1.00 1.00 H new ATOM 946 N THR A 65 74.019 6.900 8.684 1.00 1.00 N ATOM 947 CA THR A 65 74.765 7.790 9.616 1.00 1.00 C ATOM 948 C THR A 65 76.018 7.077 10.113 1.00 1.00 C ATOM 949 O THR A 65 77.125 7.533 9.906 1.00 1.00 O ATOM 950 CB THR A 65 73.873 8.168 10.805 1.00 1.00 C ATOM 951 OG1 THR A 65 73.822 7.083 11.720 1.00 1.00 O ATOM 952 CG2 THR A 65 72.462 8.485 10.307 1.00 1.00 C ATOM 0 H THR A 65 73.975 7.232 7.720 1.00 1.00 H new ATOM 0 HA THR A 65 75.055 8.699 9.088 1.00 1.00 H new ATOM 0 HB THR A 65 74.285 9.045 11.304 1.00 1.00 H new ATOM 0 HG1 THR A 65 73.425 6.302 11.280 1.00 1.00 H new ATOM 0 HG21 THR A 65 71.829 8.753 11.153 1.00 1.00 H new ATOM 0 HG22 THR A 65 72.502 9.318 9.605 1.00 1.00 H new ATOM 0 HG23 THR A 65 72.047 7.610 9.807 1.00 1.00 H new ATOM 960 N VAL A 66 75.859 5.966 10.775 1.00 1.00 N ATOM 961 CA VAL A 66 77.049 5.236 11.293 1.00 1.00 C ATOM 962 C VAL A 66 76.713 3.748 11.439 1.00 1.00 C ATOM 963 O VAL A 66 77.584 2.902 11.391 1.00 1.00 O ATOM 964 CB VAL A 66 77.441 5.820 12.660 1.00 1.00 C ATOM 965 CG1 VAL A 66 78.701 6.675 12.509 1.00 1.00 C ATOM 966 CG2 VAL A 66 76.298 6.689 13.188 1.00 1.00 C ATOM 0 H VAL A 66 74.959 5.532 10.980 1.00 1.00 H new ATOM 0 HA VAL A 66 77.882 5.346 10.599 1.00 1.00 H new ATOM 0 HB VAL A 66 77.635 5.007 13.360 1.00 1.00 H new ATOM 0 HG11 VAL A 66 78.978 7.089 13.479 1.00 1.00 H new ATOM 0 HG12 VAL A 66 79.516 6.058 12.131 1.00 1.00 H new ATOM 0 HG13 VAL A 66 78.507 7.488 11.810 1.00 1.00 H new ATOM 0 HG21 VAL A 66 76.574 7.104 14.157 1.00 1.00 H new ATOM 0 HG22 VAL A 66 76.105 7.501 12.487 1.00 1.00 H new ATOM 0 HG23 VAL A 66 75.399 6.082 13.296 1.00 1.00 H new ATOM 976 N ILE A 67 75.458 3.420 11.622 1.00 1.00 N ATOM 977 CA ILE A 67 75.076 1.982 11.775 1.00 1.00 C ATOM 978 C ILE A 67 73.844 1.673 10.919 1.00 1.00 C ATOM 979 O ILE A 67 72.723 1.923 11.313 1.00 1.00 O ATOM 980 CB ILE A 67 74.751 1.683 13.243 1.00 1.00 C ATOM 981 CG1 ILE A 67 76.019 1.838 14.086 1.00 1.00 C ATOM 982 CG2 ILE A 67 74.228 0.251 13.370 1.00 1.00 C ATOM 983 CD1 ILE A 67 76.822 0.537 14.044 1.00 1.00 C ATOM 0 H ILE A 67 74.684 4.083 11.672 1.00 1.00 H new ATOM 0 HA ILE A 67 75.911 1.362 11.450 1.00 1.00 H new ATOM 0 HB ILE A 67 73.990 2.380 13.596 1.00 1.00 H new ATOM 0 HG12 ILE A 67 76.622 2.663 13.706 1.00 1.00 H new ATOM 0 HG13 ILE A 67 75.757 2.083 15.115 1.00 1.00 H new ATOM 0 HG21 ILE A 67 73.997 0.039 14.414 1.00 1.00 H new ATOM 0 HG22 ILE A 67 73.326 0.139 12.769 1.00 1.00 H new ATOM 0 HG23 ILE A 67 74.988 -0.446 13.018 1.00 1.00 H new ATOM 0 HD11 ILE A 67 77.725 0.647 14.644 1.00 1.00 H new ATOM 0 HD12 ILE A 67 76.217 -0.277 14.444 1.00 1.00 H new ATOM 0 HD13 ILE A 67 77.097 0.312 13.013 1.00 1.00 H new ATOM 995 N CYS A 68 74.046 1.109 9.759 1.00 1.00 N ATOM 996 CA CYS A 68 72.893 0.756 8.882 1.00 1.00 C ATOM 997 C CYS A 68 72.535 -0.717 9.109 1.00 1.00 C ATOM 998 O CYS A 68 73.403 -1.551 9.254 1.00 1.00 O ATOM 999 CB CYS A 68 73.288 0.977 7.417 1.00 1.00 C ATOM 1000 SG CYS A 68 72.087 0.161 6.336 1.00 1.00 S ATOM 0 H CYS A 68 74.964 0.877 9.380 1.00 1.00 H new ATOM 0 HA CYS A 68 72.033 1.382 9.118 1.00 1.00 H new ATOM 0 HB2 CYS A 68 73.325 2.044 7.197 1.00 1.00 H new ATOM 0 HB3 CYS A 68 74.286 0.579 7.235 1.00 1.00 H new ATOM 0 HG CYS A 68 72.422 0.351 5.094 1.00 1.00 H new ATOM 1005 N PRO A 69 71.269 -1.049 9.162 1.00 1.00 N ATOM 1006 CA PRO A 69 70.822 -2.450 9.394 1.00 1.00 C ATOM 1007 C PRO A 69 71.768 -3.484 8.775 1.00 1.00 C ATOM 1008 O PRO A 69 72.119 -4.464 9.401 1.00 1.00 O ATOM 1009 CB PRO A 69 69.451 -2.481 8.725 1.00 1.00 C ATOM 1010 CG PRO A 69 68.915 -1.093 8.887 1.00 1.00 C ATOM 1011 CD PRO A 69 70.119 -0.146 9.000 1.00 1.00 C ATOM 0 HA PRO A 69 70.802 -2.711 10.452 1.00 1.00 H new ATOM 0 HB2 PRO A 69 69.530 -2.754 7.673 1.00 1.00 H new ATOM 0 HB3 PRO A 69 68.797 -3.215 9.196 1.00 1.00 H new ATOM 0 HG2 PRO A 69 68.291 -0.821 8.036 1.00 1.00 H new ATOM 0 HG3 PRO A 69 68.288 -1.025 9.776 1.00 1.00 H new ATOM 0 HD2 PRO A 69 70.222 0.476 8.111 1.00 1.00 H new ATOM 0 HD3 PRO A 69 70.018 0.528 9.851 1.00 1.00 H new ATOM 1019 N TRP A 70 72.191 -3.276 7.559 1.00 1.00 N ATOM 1020 CA TRP A 70 73.120 -4.255 6.927 1.00 1.00 C ATOM 1021 C TRP A 70 74.544 -3.997 7.429 1.00 1.00 C ATOM 1022 O TRP A 70 75.394 -4.864 7.381 1.00 1.00 O ATOM 1023 CB TRP A 70 73.070 -4.104 5.406 1.00 1.00 C ATOM 1024 CG TRP A 70 71.785 -4.669 4.891 1.00 1.00 C ATOM 1025 CD1 TRP A 70 71.619 -5.932 4.436 1.00 1.00 C ATOM 1026 CD2 TRP A 70 70.487 -4.016 4.770 1.00 1.00 C ATOM 1027 NE1 TRP A 70 70.304 -6.097 4.044 1.00 1.00 N ATOM 1028 CE2 TRP A 70 69.566 -4.946 4.229 1.00 1.00 C ATOM 1029 CE3 TRP A 70 70.025 -2.724 5.072 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 68.231 -4.602 3.998 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 68.686 -2.375 4.841 1.00 1.00 C ATOM 1032 CH2 TRP A 70 67.791 -3.311 4.306 1.00 1.00 C ATOM 0 H TRP A 70 71.936 -2.477 6.979 1.00 1.00 H new ATOM 0 HA TRP A 70 72.820 -5.269 7.193 1.00 1.00 H new ATOM 0 HB2 TRP A 70 73.153 -3.052 5.131 1.00 1.00 H new ATOM 0 HB3 TRP A 70 73.915 -4.620 4.951 1.00 1.00 H new ATOM 0 HD1 TRP A 70 72.389 -6.688 4.387 1.00 1.00 H new ATOM 0 HE1 TRP A 70 69.925 -6.964 3.664 1.00 1.00 H new ATOM 0 HE3 TRP A 70 70.706 -1.994 5.485 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 67.545 -5.327 3.585 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 68.343 -1.379 5.077 1.00 1.00 H new ATOM 0 HH2 TRP A 70 66.761 -3.035 4.132 1.00 1.00 H new ATOM 1043 N GLU A 71 74.810 -2.814 7.921 1.00 1.00 N ATOM 1044 CA GLU A 71 76.178 -2.513 8.435 1.00 1.00 C ATOM 1045 C GLU A 71 76.624 -3.650 9.351 1.00 1.00 C ATOM 1046 O GLU A 71 77.786 -3.781 9.682 1.00 1.00 O ATOM 1047 CB GLU A 71 76.162 -1.201 9.227 1.00 1.00 C ATOM 1048 CG GLU A 71 77.569 -0.900 9.748 1.00 1.00 C ATOM 1049 CD GLU A 71 77.748 -1.532 11.130 1.00 1.00 C ATOM 1050 OE1 GLU A 71 76.869 -2.273 11.539 1.00 1.00 O ATOM 1051 OE2 GLU A 71 78.760 -1.263 11.755 1.00 1.00 O ATOM 0 H GLU A 71 74.141 -2.047 7.989 1.00 1.00 H new ATOM 0 HA GLU A 71 76.868 -2.415 7.597 1.00 1.00 H new ATOM 0 HB2 GLU A 71 75.816 -0.385 8.592 1.00 1.00 H new ATOM 0 HB3 GLU A 71 75.463 -1.276 10.060 1.00 1.00 H new ATOM 0 HG2 GLU A 71 78.316 -1.292 9.058 1.00 1.00 H new ATOM 0 HG3 GLU A 71 77.724 0.177 9.806 1.00 1.00 H new ATOM 1058 N ALA A 72 75.702 -4.475 9.759 1.00 1.00 N ATOM 1059 CA ALA A 72 76.050 -5.612 10.651 1.00 1.00 C ATOM 1060 C ALA A 72 77.121 -6.485 9.985 1.00 1.00 C ATOM 1061 O ALA A 72 77.499 -7.518 10.501 1.00 1.00 O ATOM 1062 CB ALA A 72 74.789 -6.440 10.913 1.00 1.00 C ATOM 0 H ALA A 72 74.715 -4.409 9.510 1.00 1.00 H new ATOM 0 HA ALA A 72 76.443 -5.235 11.595 1.00 1.00 H new ATOM 0 HB1 ALA A 72 75.033 -7.277 11.567 1.00 1.00 H new ATOM 0 HB2 ALA A 72 74.035 -5.814 11.391 1.00 1.00 H new ATOM 0 HB3 ALA A 72 74.400 -6.819 9.968 1.00 1.00 H new ATOM 1068 N CYS A 73 77.618 -6.078 8.845 1.00 1.00 N ATOM 1069 CA CYS A 73 78.667 -6.886 8.160 1.00 1.00 C ATOM 1070 C CYS A 73 80.003 -6.691 8.880 1.00 1.00 C ATOM 1071 O CYS A 73 80.765 -7.620 9.059 1.00 1.00 O ATOM 1072 CB CYS A 73 78.781 -6.439 6.696 1.00 1.00 C ATOM 1073 SG CYS A 73 80.122 -5.234 6.530 1.00 1.00 S ATOM 0 H CYS A 73 77.343 -5.223 8.361 1.00 1.00 H new ATOM 0 HA CYS A 73 78.399 -7.942 8.186 1.00 1.00 H new ATOM 0 HB2 CYS A 73 78.972 -7.301 6.056 1.00 1.00 H new ATOM 0 HB3 CYS A 73 77.840 -5.999 6.366 1.00 1.00 H new ATOM 0 HG CYS A 73 79.850 -4.182 7.243 1.00 1.00 H new ATOM 1078 N ASN A 74 80.279 -5.490 9.315 1.00 1.00 N ATOM 1079 CA ASN A 74 81.552 -5.227 10.047 1.00 1.00 C ATOM 1080 C ASN A 74 82.752 -5.676 9.210 1.00 1.00 C ATOM 1081 O ASN A 74 82.940 -6.848 8.954 1.00 1.00 O ATOM 1082 CB ASN A 74 81.537 -6.001 11.368 1.00 1.00 C ATOM 1083 CG ASN A 74 82.610 -5.438 12.302 1.00 1.00 C ATOM 1084 OD1 ASN A 74 82.431 -4.389 12.890 1.00 1.00 O ATOM 1085 ND2 ASN A 74 83.726 -6.094 12.465 1.00 1.00 N ATOM 0 H ASN A 74 79.675 -4.677 9.194 1.00 1.00 H new ATOM 0 HA ASN A 74 81.639 -4.157 10.239 1.00 1.00 H new ATOM 0 HB2 ASN A 74 80.556 -5.924 11.836 1.00 1.00 H new ATOM 0 HB3 ASN A 74 81.720 -7.060 11.183 1.00 1.00 H new ATOM 0 HD21 ASN A 74 84.448 -5.727 13.085 1.00 1.00 H new ATOM 0 HD22 ASN A 74 83.877 -6.974 11.972 1.00 1.00 H new ATOM 1092 N HIS A 75 83.576 -4.751 8.794 1.00 1.00 N ATOM 1093 CA HIS A 75 84.773 -5.124 7.986 1.00 1.00 C ATOM 1094 C HIS A 75 84.331 -5.601 6.600 1.00 1.00 C ATOM 1095 O HIS A 75 84.927 -5.264 5.597 1.00 1.00 O ATOM 1096 CB HIS A 75 85.533 -6.249 8.701 1.00 1.00 C ATOM 1097 CG HIS A 75 87.000 -6.146 8.385 1.00 1.00 C ATOM 1098 ND1 HIS A 75 87.753 -7.247 8.003 1.00 1.00 N ATOM 1099 CD2 HIS A 75 87.867 -5.081 8.390 1.00 1.00 C ATOM 1100 CE1 HIS A 75 89.013 -6.826 7.795 1.00 1.00 C ATOM 1101 NE2 HIS A 75 89.136 -5.516 8.017 1.00 1.00 N ATOM 0 H HIS A 75 83.472 -3.753 8.979 1.00 1.00 H new ATOM 0 HA HIS A 75 85.423 -4.257 7.874 1.00 1.00 H new ATOM 0 HB2 HIS A 75 85.377 -6.180 9.778 1.00 1.00 H new ATOM 0 HB3 HIS A 75 85.150 -7.219 8.385 1.00 1.00 H new ATOM 0 HD2 HIS A 75 87.605 -4.064 8.644 1.00 1.00 H new ATOM 0 HE1 HIS A 75 89.825 -7.468 7.487 1.00 1.00 H new ATOM 0 HE2 HIS A 75 89.982 -4.952 7.931 1.00 1.00 H new ATOM 1110 N CYS A 76 83.293 -6.388 6.541 1.00 1.00 N ATOM 1111 CA CYS A 76 82.808 -6.896 5.226 1.00 1.00 C ATOM 1112 C CYS A 76 83.844 -7.851 4.630 1.00 1.00 C ATOM 1113 O CYS A 76 83.505 -8.793 3.942 1.00 1.00 O ATOM 1114 CB CYS A 76 82.585 -5.723 4.271 1.00 1.00 C ATOM 1115 SG CYS A 76 81.325 -6.171 3.051 1.00 1.00 S ATOM 0 H CYS A 76 82.757 -6.703 7.350 1.00 1.00 H new ATOM 0 HA CYS A 76 81.867 -7.427 5.371 1.00 1.00 H new ATOM 0 HB2 CYS A 76 82.270 -4.841 4.828 1.00 1.00 H new ATOM 0 HB3 CYS A 76 83.518 -5.466 3.769 1.00 1.00 H new ATOM 0 HG CYS A 76 81.133 -5.174 2.239 1.00 1.00 H new ATOM 1120 N GLU A 77 85.103 -7.617 4.883 1.00 1.00 N ATOM 1121 CA GLU A 77 86.151 -8.519 4.326 1.00 1.00 C ATOM 1122 C GLU A 77 85.807 -9.964 4.683 1.00 1.00 C ATOM 1123 O GLU A 77 86.320 -10.517 5.636 1.00 1.00 O ATOM 1124 CB GLU A 77 87.513 -8.157 4.922 1.00 1.00 C ATOM 1125 CG GLU A 77 87.758 -6.655 4.762 1.00 1.00 C ATOM 1126 CD GLU A 77 89.238 -6.351 5.002 1.00 1.00 C ATOM 1127 OE1 GLU A 77 90.024 -7.284 4.989 1.00 1.00 O ATOM 1128 OE2 GLU A 77 89.560 -5.190 5.194 1.00 1.00 O ATOM 0 H GLU A 77 85.450 -6.843 5.449 1.00 1.00 H new ATOM 0 HA GLU A 77 86.192 -8.406 3.243 1.00 1.00 H new ATOM 0 HB2 GLU A 77 87.545 -8.431 5.977 1.00 1.00 H new ATOM 0 HB3 GLU A 77 88.301 -8.720 4.423 1.00 1.00 H new ATOM 0 HG2 GLU A 77 87.467 -6.333 3.762 1.00 1.00 H new ATOM 0 HG3 GLU A 77 87.142 -6.098 5.468 1.00 1.00 H new ATOM 1135 N LEU A 78 84.933 -10.575 3.930 1.00 1.00 N ATOM 1136 CA LEU A 78 84.538 -11.982 4.221 1.00 1.00 C ATOM 1137 C LEU A 78 85.073 -12.896 3.114 1.00 1.00 C ATOM 1138 O LEU A 78 86.137 -12.666 2.577 1.00 1.00 O ATOM 1139 CB LEU A 78 83.011 -12.066 4.295 1.00 1.00 C ATOM 1140 CG LEU A 78 82.528 -11.447 5.608 1.00 1.00 C ATOM 1141 CD1 LEU A 78 81.269 -10.618 5.350 1.00 1.00 C ATOM 1142 CD2 LEU A 78 82.209 -12.561 6.608 1.00 1.00 C ATOM 0 H LEU A 78 84.473 -10.157 3.121 1.00 1.00 H new ATOM 0 HA LEU A 78 84.958 -12.303 5.174 1.00 1.00 H new ATOM 0 HB2 LEU A 78 82.566 -11.543 3.449 1.00 1.00 H new ATOM 0 HB3 LEU A 78 82.690 -13.106 4.231 1.00 1.00 H new ATOM 0 HG LEU A 78 83.308 -10.804 6.015 1.00 1.00 H new ATOM 0 HD11 LEU A 78 80.925 -10.177 6.286 1.00 1.00 H new ATOM 0 HD12 LEU A 78 81.495 -9.825 4.637 1.00 1.00 H new ATOM 0 HD13 LEU A 78 80.488 -11.260 4.943 1.00 1.00 H new ATOM 0 HD21 LEU A 78 81.865 -12.122 7.544 1.00 1.00 H new ATOM 0 HD22 LEU A 78 81.429 -13.204 6.200 1.00 1.00 H new ATOM 0 HD23 LEU A 78 83.106 -13.152 6.793 1.00 1.00 H new