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= -1.16! USER MOD Single : A 62 THR OG1 : rot 15:sc= 1.18 USER MOD Single : A 65 THR OG1 : rot -65:sc= 1.14 USER MOD Single : A 68 CYS SG : rot 71:sc= -4.96! USER MOD Single : A 73 CYS SG : rot 180:sc= 0.0433 USER MOD Single : A 74 ASN : amide:sc= -0.114 K(o=-0.11,f=-1.9!) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 76 CYS SG : rot 180:sc= 0.299 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 79.638 -6.916 -9.876 1.00 1.00 N ATOM 878 CA GLY A 59 79.269 -7.715 -8.673 1.00 1.00 C ATOM 879 C GLY A 59 78.261 -6.926 -7.837 1.00 1.00 C ATOM 880 O GLY A 59 77.847 -7.352 -6.777 1.00 1.00 O ATOM 0 HA2 GLY A 59 78.841 -8.671 -8.974 1.00 1.00 H new ATOM 0 HA3 GLY A 59 80.157 -7.935 -8.081 1.00 1.00 H new ATOM 884 N CYS A 60 77.861 -5.775 -8.310 1.00 1.00 N ATOM 885 CA CYS A 60 76.877 -4.951 -7.552 1.00 1.00 C ATOM 886 C CYS A 60 75.943 -4.242 -8.535 1.00 1.00 C ATOM 887 O CYS A 60 75.709 -3.054 -8.438 1.00 1.00 O ATOM 888 CB CYS A 60 77.623 -3.911 -6.711 1.00 1.00 C ATOM 889 SG CYS A 60 79.178 -4.621 -6.115 1.00 1.00 S ATOM 0 H CYS A 60 78.175 -5.370 -9.192 1.00 1.00 H new ATOM 0 HA CYS A 60 76.291 -5.594 -6.895 1.00 1.00 H new ATOM 0 HB2 CYS A 60 77.822 -3.020 -7.307 1.00 1.00 H new ATOM 0 HB3 CYS A 60 77.006 -3.599 -5.868 1.00 1.00 H new ATOM 0 HG CYS A 60 79.813 -3.738 -5.402 1.00 1.00 H new ATOM 894 N GLY A 61 75.406 -4.965 -9.482 1.00 1.00 N ATOM 895 CA GLY A 61 74.484 -4.341 -10.473 1.00 1.00 C ATOM 896 C GLY A 61 73.429 -5.367 -10.876 1.00 1.00 C ATOM 897 O GLY A 61 72.764 -5.235 -11.884 1.00 1.00 O ATOM 0 H GLY A 61 75.567 -5.964 -9.611 1.00 1.00 H new ATOM 0 HA2 GLY A 61 74.008 -3.459 -10.043 1.00 1.00 H new ATOM 0 HA3 GLY A 61 75.041 -4.008 -11.349 1.00 1.00 H new ATOM 901 N THR A 62 73.278 -6.397 -10.090 1.00 1.00 N ATOM 902 CA THR A 62 72.276 -7.447 -10.411 1.00 1.00 C ATOM 903 C THR A 62 72.088 -8.347 -9.186 1.00 1.00 C ATOM 904 O THR A 62 71.044 -8.357 -8.565 1.00 1.00 O ATOM 905 CB THR A 62 72.782 -8.275 -11.597 1.00 1.00 C ATOM 906 OG1 THR A 62 72.542 -7.566 -12.804 1.00 1.00 O ATOM 907 CG2 THR A 62 72.048 -9.616 -11.636 1.00 1.00 C ATOM 0 H THR A 62 73.810 -6.556 -9.234 1.00 1.00 H new ATOM 0 HA THR A 62 71.321 -6.991 -10.673 1.00 1.00 H new ATOM 0 HB THR A 62 73.852 -8.453 -11.486 1.00 1.00 H new ATOM 0 HG1 THR A 62 72.336 -6.630 -12.598 1.00 1.00 H new ATOM 0 HG21 THR A 62 72.409 -10.204 -12.480 1.00 1.00 H new ATOM 0 HG22 THR A 62 72.234 -10.159 -10.710 1.00 1.00 H new ATOM 0 HG23 THR A 62 70.978 -9.442 -11.746 1.00 1.00 H new ATOM 915 N ASP A 63 73.095 -9.099 -8.831 1.00 1.00 N ATOM 916 CA ASP A 63 72.976 -9.991 -7.644 1.00 1.00 C ATOM 917 C ASP A 63 72.738 -9.138 -6.397 1.00 1.00 C ATOM 918 O ASP A 63 72.264 -9.615 -5.385 1.00 1.00 O ATOM 919 CB ASP A 63 74.269 -10.793 -7.476 1.00 1.00 C ATOM 920 CG ASP A 63 75.424 -9.841 -7.159 1.00 1.00 C ATOM 921 OD1 ASP A 63 75.689 -8.971 -7.973 1.00 1.00 O ATOM 922 OD2 ASP A 63 76.023 -9.997 -6.109 1.00 1.00 O ATOM 0 H ASP A 63 73.994 -9.134 -9.312 1.00 1.00 H new ATOM 0 HA ASP A 63 72.141 -10.678 -7.783 1.00 1.00 H new ATOM 0 HB2 ASP A 63 74.155 -11.523 -6.674 1.00 1.00 H new ATOM 0 HB3 ASP A 63 74.484 -11.351 -8.387 1.00 1.00 H new ATOM 927 N ILE A 64 73.063 -7.876 -6.466 1.00 1.00 N ATOM 928 CA ILE A 64 72.857 -6.981 -5.293 1.00 1.00 C ATOM 929 C ILE A 64 71.367 -6.942 -4.954 1.00 1.00 C ATOM 930 O ILE A 64 70.957 -6.352 -3.977 1.00 1.00 O ATOM 931 CB ILE A 64 73.364 -5.569 -5.647 1.00 1.00 C ATOM 932 CG1 ILE A 64 72.524 -4.527 -4.906 1.00 1.00 C ATOM 933 CG2 ILE A 64 73.239 -5.344 -7.155 1.00 1.00 C ATOM 934 CD1 ILE A 64 73.180 -3.151 -5.041 1.00 1.00 C ATOM 0 H ILE A 64 73.464 -7.425 -7.288 1.00 1.00 H new ATOM 0 HA ILE A 64 73.409 -7.351 -4.429 1.00 1.00 H new ATOM 0 HB ILE A 64 74.409 -5.473 -5.351 1.00 1.00 H new ATOM 0 HG12 ILE A 64 71.514 -4.501 -5.315 1.00 1.00 H new ATOM 0 HG13 ILE A 64 72.435 -4.798 -3.854 1.00 1.00 H new ATOM 0 HG21 ILE A 64 73.598 -4.345 -7.405 1.00 1.00 H new ATOM 0 HG22 ILE A 64 73.836 -6.087 -7.684 1.00 1.00 H new ATOM 0 HG23 ILE A 64 72.194 -5.439 -7.452 1.00 1.00 H new ATOM 0 HD11 ILE A 64 72.581 -2.409 -4.513 1.00 1.00 H new ATOM 0 HD12 ILE A 64 74.181 -3.182 -4.611 1.00 1.00 H new ATOM 0 HD13 ILE A 64 73.245 -2.881 -6.095 1.00 1.00 H new ATOM 946 N THR A 65 70.566 -7.576 -5.763 1.00 1.00 N ATOM 947 CA THR A 65 69.085 -7.598 -5.532 1.00 1.00 C ATOM 948 C THR A 65 68.678 -6.413 -4.652 1.00 1.00 C ATOM 949 O THR A 65 67.973 -6.567 -3.676 1.00 1.00 O ATOM 950 CB THR A 65 68.689 -8.906 -4.841 1.00 1.00 C ATOM 951 OG1 THR A 65 67.311 -8.860 -4.498 1.00 1.00 O ATOM 952 CG2 THR A 65 69.526 -9.090 -3.574 1.00 1.00 C ATOM 0 H THR A 65 70.875 -8.089 -6.589 1.00 1.00 H new ATOM 0 HA THR A 65 68.574 -7.526 -6.492 1.00 1.00 H new ATOM 0 HB THR A 65 68.868 -9.743 -5.516 1.00 1.00 H new ATOM 0 HG1 THR A 65 67.164 -8.159 -3.829 1.00 1.00 H new ATOM 0 HG21 THR A 65 69.243 -10.021 -3.083 1.00 1.00 H new ATOM 0 HG22 THR A 65 70.583 -9.125 -3.838 1.00 1.00 H new ATOM 0 HG23 THR A 65 69.349 -8.255 -2.897 1.00 1.00 H new ATOM 960 N VAL A 66 69.140 -5.235 -4.981 1.00 1.00 N ATOM 961 CA VAL A 66 68.807 -4.040 -4.153 1.00 1.00 C ATOM 962 C VAL A 66 69.565 -4.152 -2.828 1.00 1.00 C ATOM 963 O VAL A 66 70.117 -3.193 -2.326 1.00 1.00 O ATOM 964 CB VAL A 66 67.295 -3.983 -3.895 1.00 1.00 C ATOM 965 CG1 VAL A 66 66.880 -2.540 -3.604 1.00 1.00 C ATOM 966 CG2 VAL A 66 66.549 -4.487 -5.132 1.00 1.00 C ATOM 0 H VAL A 66 69.734 -5.049 -5.789 1.00 1.00 H new ATOM 0 HA VAL A 66 69.097 -3.128 -4.674 1.00 1.00 H new ATOM 0 HB VAL A 66 67.049 -4.611 -3.039 1.00 1.00 H new ATOM 0 HG11 VAL A 66 65.806 -2.500 -3.421 1.00 1.00 H new ATOM 0 HG12 VAL A 66 67.412 -2.179 -2.724 1.00 1.00 H new ATOM 0 HG13 VAL A 66 67.126 -1.911 -4.460 1.00 1.00 H new ATOM 0 HG21 VAL A 66 65.475 -4.447 -4.950 1.00 1.00 H new ATOM 0 HG22 VAL A 66 66.796 -3.858 -5.987 1.00 1.00 H new ATOM 0 HG23 VAL A 66 66.844 -5.515 -5.341 1.00 1.00 H new ATOM 976 N ILE A 67 69.617 -5.337 -2.282 1.00 1.00 N ATOM 977 CA ILE A 67 70.360 -5.565 -1.010 1.00 1.00 C ATOM 978 C ILE A 67 71.173 -6.847 -1.166 1.00 1.00 C ATOM 979 O ILE A 67 70.661 -7.938 -1.011 1.00 1.00 O ATOM 980 CB ILE A 67 69.381 -5.726 0.157 1.00 1.00 C ATOM 981 CG1 ILE A 67 68.713 -4.381 0.449 1.00 1.00 C ATOM 982 CG2 ILE A 67 70.139 -6.198 1.399 1.00 1.00 C ATOM 983 CD1 ILE A 67 67.202 -4.505 0.243 1.00 1.00 C ATOM 0 H ILE A 67 69.170 -6.168 -2.669 1.00 1.00 H new ATOM 0 HA ILE A 67 71.009 -4.715 -0.802 1.00 1.00 H new ATOM 0 HB ILE A 67 68.621 -6.462 -0.105 1.00 1.00 H new ATOM 0 HG12 ILE A 67 68.927 -4.071 1.472 1.00 1.00 H new ATOM 0 HG13 ILE A 67 69.118 -3.612 -0.208 1.00 1.00 H new ATOM 0 HG21 ILE A 67 69.442 -6.312 2.229 1.00 1.00 H new ATOM 0 HG22 ILE A 67 70.617 -7.156 1.192 1.00 1.00 H new ATOM 0 HG23 ILE A 67 70.899 -5.463 1.662 1.00 1.00 H new ATOM 0 HD11 ILE A 67 66.727 -3.547 0.451 1.00 1.00 H new ATOM 0 HD12 ILE A 67 66.998 -4.795 -0.788 1.00 1.00 H new ATOM 0 HD13 ILE A 67 66.804 -5.262 0.919 1.00 1.00 H new ATOM 995 N CYS A 68 72.428 -6.735 -1.486 1.00 1.00 N ATOM 996 CA CYS A 68 73.251 -7.963 -1.665 1.00 1.00 C ATOM 997 C CYS A 68 73.365 -8.693 -0.320 1.00 1.00 C ATOM 998 O CYS A 68 73.535 -8.077 0.713 1.00 1.00 O ATOM 999 CB CYS A 68 74.642 -7.572 -2.177 1.00 1.00 C ATOM 1000 SG CYS A 68 74.607 -5.862 -2.769 1.00 1.00 S ATOM 0 H CYS A 68 72.919 -5.853 -1.631 1.00 1.00 H new ATOM 0 HA CYS A 68 72.781 -8.625 -2.392 1.00 1.00 H new ATOM 0 HB2 CYS A 68 75.378 -7.677 -1.380 1.00 1.00 H new ATOM 0 HB3 CYS A 68 74.946 -8.241 -2.982 1.00 1.00 H new ATOM 0 HG CYS A 68 74.495 -5.054 -1.756 1.00 1.00 H new ATOM 1005 N PRO A 69 73.243 -10.002 -0.324 1.00 1.00 N ATOM 1006 CA PRO A 69 73.301 -10.822 0.926 1.00 1.00 C ATOM 1007 C PRO A 69 74.699 -10.887 1.550 1.00 1.00 C ATOM 1008 O PRO A 69 74.840 -11.074 2.743 1.00 1.00 O ATOM 1009 CB PRO A 69 72.854 -12.216 0.470 1.00 1.00 C ATOM 1010 CG PRO A 69 73.174 -12.270 -0.987 1.00 1.00 C ATOM 1011 CD PRO A 69 73.041 -10.840 -1.517 1.00 1.00 C ATOM 0 HA PRO A 69 72.675 -10.388 1.706 1.00 1.00 H new ATOM 0 HB2 PRO A 69 73.380 -12.998 1.018 1.00 1.00 H new ATOM 0 HB3 PRO A 69 71.789 -12.365 0.645 1.00 1.00 H new ATOM 0 HG2 PRO A 69 74.182 -12.651 -1.148 1.00 1.00 H new ATOM 0 HG3 PRO A 69 72.492 -12.942 -1.509 1.00 1.00 H new ATOM 0 HD2 PRO A 69 73.784 -10.628 -2.285 1.00 1.00 H new ATOM 0 HD3 PRO A 69 72.062 -10.669 -1.965 1.00 1.00 H new ATOM 1019 N TRP A 70 75.734 -10.745 0.770 1.00 1.00 N ATOM 1020 CA TRP A 70 77.102 -10.815 1.359 1.00 1.00 C ATOM 1021 C TRP A 70 77.428 -9.490 2.054 1.00 1.00 C ATOM 1022 O TRP A 70 78.478 -9.332 2.644 1.00 1.00 O ATOM 1023 CB TRP A 70 78.137 -11.110 0.267 1.00 1.00 C ATOM 1024 CG TRP A 70 77.854 -10.268 -0.935 1.00 1.00 C ATOM 1025 CD1 TRP A 70 76.814 -10.446 -1.781 1.00 1.00 C ATOM 1026 CD2 TRP A 70 78.600 -9.122 -1.440 1.00 1.00 C ATOM 1027 NE1 TRP A 70 76.872 -9.484 -2.773 1.00 1.00 N ATOM 1028 CE2 TRP A 70 77.955 -8.644 -2.607 1.00 1.00 C ATOM 1029 CE3 TRP A 70 79.760 -8.457 -1.005 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 78.446 -7.544 -3.316 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 80.256 -7.353 -1.714 1.00 1.00 C ATOM 1032 CH2 TRP A 70 79.602 -6.897 -2.866 1.00 1.00 C ATOM 0 H TRP A 70 75.695 -10.586 -0.237 1.00 1.00 H new ATOM 0 HA TRP A 70 77.135 -11.622 2.091 1.00 1.00 H new ATOM 0 HB2 TRP A 70 79.141 -10.905 0.639 1.00 1.00 H new ATOM 0 HB3 TRP A 70 78.106 -12.166 -0.001 1.00 1.00 H new ATOM 0 HD1 TRP A 70 76.060 -11.215 -1.696 1.00 1.00 H new ATOM 0 HE1 TRP A 70 76.197 -9.405 -3.534 1.00 1.00 H new ATOM 0 HE3 TRP A 70 80.273 -8.799 -0.118 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 77.938 -7.197 -4.203 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 81.148 -6.851 -1.370 1.00 1.00 H new ATOM 0 HH2 TRP A 70 79.990 -6.046 -3.407 1.00 1.00 H new ATOM 1043 N GLU A 71 76.527 -8.545 2.008 1.00 1.00 N ATOM 1044 CA GLU A 71 76.774 -7.238 2.681 1.00 1.00 C ATOM 1045 C GLU A 71 75.427 -6.573 2.979 1.00 1.00 C ATOM 1046 O GLU A 71 75.189 -5.437 2.620 1.00 1.00 O ATOM 1047 CB GLU A 71 77.611 -6.329 1.768 1.00 1.00 C ATOM 1048 CG GLU A 71 79.099 -6.592 2.007 1.00 1.00 C ATOM 1049 CD GLU A 71 79.926 -5.488 1.346 1.00 1.00 C ATOM 1050 OE1 GLU A 71 79.415 -4.387 1.221 1.00 1.00 O ATOM 1051 OE2 GLU A 71 81.056 -5.761 0.976 1.00 1.00 O ATOM 0 H GLU A 71 75.628 -8.623 1.532 1.00 1.00 H new ATOM 0 HA GLU A 71 77.320 -7.401 3.610 1.00 1.00 H new ATOM 0 HB2 GLU A 71 77.361 -6.516 0.724 1.00 1.00 H new ATOM 0 HB3 GLU A 71 77.379 -5.283 1.968 1.00 1.00 H new ATOM 0 HG2 GLU A 71 79.306 -6.625 3.077 1.00 1.00 H new ATOM 0 HG3 GLU A 71 79.377 -7.563 1.599 1.00 1.00 H new ATOM 1058 N ALA A 72 74.544 -7.276 3.634 1.00 1.00 N ATOM 1059 CA ALA A 72 73.213 -6.689 3.954 1.00 1.00 C ATOM 1060 C ALA A 72 73.400 -5.437 4.813 1.00 1.00 C ATOM 1061 O ALA A 72 73.910 -5.497 5.914 1.00 1.00 O ATOM 1062 CB ALA A 72 72.374 -7.713 4.721 1.00 1.00 C ATOM 0 H ALA A 72 74.687 -8.231 3.961 1.00 1.00 H new ATOM 0 HA ALA A 72 72.703 -6.422 3.029 1.00 1.00 H new ATOM 0 HB1 ALA A 72 71.400 -7.283 4.955 1.00 1.00 H new ATOM 0 HB2 ALA A 72 72.239 -8.605 4.109 1.00 1.00 H new ATOM 0 HB3 ALA A 72 72.884 -7.981 5.646 1.00 1.00 H new ATOM 1068 N CYS A 73 72.989 -4.301 4.318 1.00 1.00 N ATOM 1069 CA CYS A 73 73.141 -3.046 5.105 1.00 1.00 C ATOM 1070 C CYS A 73 72.354 -3.167 6.411 1.00 1.00 C ATOM 1071 O CYS A 73 72.328 -2.260 7.219 1.00 1.00 O ATOM 1072 CB CYS A 73 72.602 -1.867 4.292 1.00 1.00 C ATOM 1073 SG CYS A 73 70.922 -2.239 3.732 1.00 1.00 S ATOM 0 H CYS A 73 72.554 -4.189 3.402 1.00 1.00 H new ATOM 0 HA CYS A 73 74.195 -2.881 5.329 1.00 1.00 H new ATOM 0 HB2 CYS A 73 72.602 -0.962 4.900 1.00 1.00 H new ATOM 0 HB3 CYS A 73 73.249 -1.676 3.435 1.00 1.00 H new ATOM 0 HG CYS A 73 70.462 -1.237 3.043 1.00 1.00 H new ATOM 1078 N ASN A 74 71.709 -4.282 6.623 1.00 1.00 N ATOM 1079 CA ASN A 74 70.919 -4.467 7.873 1.00 1.00 C ATOM 1080 C ASN A 74 71.788 -5.139 8.938 1.00 1.00 C ATOM 1081 O ASN A 74 71.731 -4.801 10.103 1.00 1.00 O ATOM 1082 CB ASN A 74 69.704 -5.349 7.579 1.00 1.00 C ATOM 1083 CG ASN A 74 68.730 -5.287 8.757 1.00 1.00 C ATOM 1084 OD1 ASN A 74 69.009 -4.659 9.759 1.00 1.00 O ATOM 1085 ND2 ASN A 74 67.589 -5.915 8.678 1.00 1.00 N ATOM 0 H ASN A 74 71.695 -5.075 5.982 1.00 1.00 H new ATOM 0 HA ASN A 74 70.588 -3.495 8.238 1.00 1.00 H new ATOM 0 HB2 ASN A 74 69.210 -5.013 6.667 1.00 1.00 H new ATOM 0 HB3 ASN A 74 70.021 -6.378 7.410 1.00 1.00 H new ATOM 0 HD21 ASN A 74 66.932 -5.879 9.457 1.00 1.00 H new ATOM 0 HD22 ASN A 74 67.354 -6.442 7.837 1.00 1.00 H new ATOM 1092 N HIS A 75 72.590 -6.094 8.550 1.00 1.00 N ATOM 1093 CA HIS A 75 73.458 -6.791 9.543 1.00 1.00 C ATOM 1094 C HIS A 75 74.789 -6.047 9.676 1.00 1.00 C ATOM 1095 O HIS A 75 75.010 -5.322 10.624 1.00 1.00 O ATOM 1096 CB HIS A 75 73.719 -8.227 9.073 1.00 1.00 C ATOM 1097 CG HIS A 75 72.572 -9.107 9.488 1.00 1.00 C ATOM 1098 ND1 HIS A 75 72.649 -9.955 10.583 1.00 1.00 N ATOM 1099 CD2 HIS A 75 71.313 -9.281 8.966 1.00 1.00 C ATOM 1100 CE1 HIS A 75 71.471 -10.596 10.685 1.00 1.00 C ATOM 1101 NE2 HIS A 75 70.624 -10.222 9.725 1.00 1.00 N ATOM 0 H HIS A 75 72.682 -6.422 7.588 1.00 1.00 H new ATOM 0 HA HIS A 75 72.957 -6.809 10.511 1.00 1.00 H new ATOM 0 HB2 HIS A 75 73.836 -8.251 7.990 1.00 1.00 H new ATOM 0 HB3 HIS A 75 74.650 -8.598 9.502 1.00 1.00 H new ATOM 0 HD2 HIS A 75 70.919 -8.767 8.101 1.00 1.00 H new ATOM 0 HE1 HIS A 75 71.240 -11.323 11.449 1.00 1.00 H new ATOM 0 HE2 HIS A 75 69.671 -10.556 9.578 1.00 1.00 H new ATOM 1110 N CYS A 76 75.679 -6.233 8.735 1.00 1.00 N ATOM 1111 CA CYS A 76 77.004 -5.551 8.800 1.00 1.00 C ATOM 1112 C CYS A 76 77.705 -5.922 10.109 1.00 1.00 C ATOM 1113 O CYS A 76 77.102 -5.952 11.163 1.00 1.00 O ATOM 1114 CB CYS A 76 76.809 -4.034 8.732 1.00 1.00 C ATOM 1115 SG CYS A 76 78.368 -3.207 9.134 1.00 1.00 S ATOM 0 H CYS A 76 75.543 -6.832 7.920 1.00 1.00 H new ATOM 0 HA CYS A 76 77.617 -5.871 7.957 1.00 1.00 H new ATOM 0 HB2 CYS A 76 76.477 -3.744 7.735 1.00 1.00 H new ATOM 0 HB3 CYS A 76 76.031 -3.725 9.430 1.00 1.00 H new ATOM 0 HG CYS A 76 78.204 -1.919 9.074 1.00 1.00 H new ATOM 1120 N GLU A 77 78.975 -6.211 10.049 1.00 1.00 N ATOM 1121 CA GLU A 77 79.713 -6.587 11.288 1.00 1.00 C ATOM 1122 C GLU A 77 79.472 -5.530 12.368 1.00 1.00 C ATOM 1123 O GLU A 77 79.230 -5.847 13.516 1.00 1.00 O ATOM 1124 CB GLU A 77 81.212 -6.679 10.978 1.00 1.00 C ATOM 1125 CG GLU A 77 81.873 -7.675 11.933 1.00 1.00 C ATOM 1126 CD GLU A 77 81.498 -9.101 11.523 1.00 1.00 C ATOM 1127 OE1 GLU A 77 80.681 -9.244 10.629 1.00 1.00 O ATOM 1128 OE2 GLU A 77 82.036 -10.025 12.110 1.00 1.00 O ATOM 0 H GLU A 77 79.534 -6.203 9.196 1.00 1.00 H new ATOM 0 HA GLU A 77 79.358 -7.553 11.647 1.00 1.00 H new ATOM 0 HB2 GLU A 77 81.361 -6.995 9.946 1.00 1.00 H new ATOM 0 HB3 GLU A 77 81.676 -5.698 11.081 1.00 1.00 H new ATOM 0 HG2 GLU A 77 82.956 -7.552 11.912 1.00 1.00 H new ATOM 0 HG3 GLU A 77 81.551 -7.483 12.956 1.00 1.00 H new ATOM 1135 N LEU A 78 79.534 -4.277 12.011 1.00 1.00 N ATOM 1136 CA LEU A 78 79.304 -3.206 13.021 1.00 1.00 C ATOM 1137 C LEU A 78 77.805 -3.083 13.297 1.00 1.00 C ATOM 1138 O LEU A 78 77.216 -2.034 13.126 1.00 1.00 O ATOM 1139 CB LEU A 78 79.842 -1.874 12.490 1.00 1.00 C ATOM 1140 CG LEU A 78 81.351 -1.800 12.732 1.00 1.00 C ATOM 1141 CD1 LEU A 78 82.036 -2.986 12.051 1.00 1.00 C ATOM 1142 CD2 LEU A 78 81.896 -0.494 12.151 1.00 1.00 C ATOM 0 H LEU A 78 79.733 -3.949 11.066 1.00 1.00 H new ATOM 0 HA LEU A 78 79.824 -3.459 13.945 1.00 1.00 H new ATOM 0 HB2 LEU A 78 79.629 -1.782 11.425 1.00 1.00 H new ATOM 0 HB3 LEU A 78 79.342 -1.043 12.988 1.00 1.00 H new ATOM 0 HG LEU A 78 81.549 -1.833 13.803 1.00 1.00 H new ATOM 0 HD11 LEU A 78 83.111 -2.933 12.223 1.00 1.00 H new ATOM 0 HD12 LEU A 78 81.647 -3.917 12.464 1.00 1.00 H new ATOM 0 HD13 LEU A 78 81.838 -2.954 10.980 1.00 1.00 H new ATOM 0 HD21 LEU A 78 82.971 -0.440 12.323 1.00 1.00 H new ATOM 0 HD22 LEU A 78 81.698 -0.462 11.080 1.00 1.00 H new ATOM 0 HD23 LEU A 78 81.408 0.352 12.636 1.00 1.00 H new