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 90:sc= -0.477! USER MOD Single : A 65 THR OG1 : rot -53:sc= 0.0219 USER MOD Single : A 68 CYS SG : rot 180:sc= -0.786 USER MOD Single : A 73 CYS SG : rot 46:sc= 0.172 USER MOD Single : A 74 ASN : amide:sc= -3.07! C(o=-3.1!,f=-8.9!) USER MOD Single : A 75 HIS : no HD1:sc= -0.632 X(o=-0.63,f=-0.97) USER MOD Single : A 76 CYS SG : rot 39:sc= 0.717 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 74.368 7.709 13.930 1.00 1.00 N ATOM 878 CA GLY A 59 73.522 6.765 13.147 1.00 1.00 C ATOM 879 C GLY A 59 74.407 6.014 12.153 1.00 1.00 C ATOM 880 O GLY A 59 73.932 5.423 11.204 1.00 1.00 O ATOM 0 HA2 GLY A 59 73.025 6.062 13.815 1.00 1.00 H new ATOM 0 HA3 GLY A 59 72.740 7.310 12.618 1.00 1.00 H new ATOM 884 N CYS A 60 75.697 6.039 12.369 1.00 1.00 N ATOM 885 CA CYS A 60 76.635 5.337 11.446 1.00 1.00 C ATOM 886 C CYS A 60 77.377 4.240 12.215 1.00 1.00 C ATOM 887 O CYS A 60 78.415 3.768 11.795 1.00 1.00 O ATOM 888 CB CYS A 60 77.644 6.346 10.890 1.00 1.00 C ATOM 889 SG CYS A 60 76.865 7.975 10.770 1.00 1.00 S ATOM 0 H CYS A 60 76.143 6.519 13.151 1.00 1.00 H new ATOM 0 HA CYS A 60 76.077 4.889 10.624 1.00 1.00 H new ATOM 0 HB2 CYS A 60 78.519 6.396 11.538 1.00 1.00 H new ATOM 0 HB3 CYS A 60 77.993 6.025 9.909 1.00 1.00 H new ATOM 0 HG CYS A 60 77.722 8.832 10.300 1.00 1.00 H new ATOM 894 N GLY A 61 76.854 3.834 13.340 1.00 1.00 N ATOM 895 CA GLY A 61 77.530 2.772 14.138 1.00 1.00 C ATOM 896 C GLY A 61 76.487 1.987 14.936 1.00 1.00 C ATOM 897 O GLY A 61 76.660 0.819 15.222 1.00 1.00 O ATOM 0 H GLY A 61 75.987 4.192 13.741 1.00 1.00 H new ATOM 0 HA2 GLY A 61 78.078 2.100 13.477 1.00 1.00 H new ATOM 0 HA3 GLY A 61 78.259 3.219 14.814 1.00 1.00 H new ATOM 901 N THR A 62 75.405 2.620 15.301 1.00 1.00 N ATOM 902 CA THR A 62 74.352 1.912 16.085 1.00 1.00 C ATOM 903 C THR A 62 73.367 1.233 15.131 1.00 1.00 C ATOM 904 O THR A 62 73.227 0.026 15.125 1.00 1.00 O ATOM 905 CB THR A 62 73.604 2.923 16.958 1.00 1.00 C ATOM 906 OG1 THR A 62 72.553 3.510 16.204 1.00 1.00 O ATOM 907 CG2 THR A 62 74.571 4.012 17.424 1.00 1.00 C ATOM 0 H THR A 62 75.204 3.598 15.090 1.00 1.00 H new ATOM 0 HA THR A 62 74.818 1.156 16.718 1.00 1.00 H new ATOM 0 HB THR A 62 73.188 2.415 17.828 1.00 1.00 H new ATOM 0 HG1 THR A 62 71.737 2.977 16.310 1.00 1.00 H new ATOM 0 HG21 THR A 62 74.037 4.731 18.045 1.00 1.00 H new ATOM 0 HG22 THR A 62 75.377 3.560 18.003 1.00 1.00 H new ATOM 0 HG23 THR A 62 74.990 4.522 16.557 1.00 1.00 H new ATOM 915 N ASP A 63 72.678 1.997 14.329 1.00 1.00 N ATOM 916 CA ASP A 63 71.700 1.393 13.381 1.00 1.00 C ATOM 917 C ASP A 63 72.424 0.430 12.437 1.00 1.00 C ATOM 918 O ASP A 63 71.865 -0.552 11.991 1.00 1.00 O ATOM 919 CB ASP A 63 71.030 2.500 12.565 1.00 1.00 C ATOM 920 CG ASP A 63 72.083 3.223 11.723 1.00 1.00 C ATOM 921 OD1 ASP A 63 73.215 3.307 12.169 1.00 1.00 O ATOM 922 OD2 ASP A 63 71.739 3.682 10.646 1.00 1.00 O ATOM 0 H ASP A 63 72.750 3.014 14.289 1.00 1.00 H new ATOM 0 HA ASP A 63 70.943 0.846 13.943 1.00 1.00 H new ATOM 0 HB2 ASP A 63 70.261 2.076 11.919 1.00 1.00 H new ATOM 0 HB3 ASP A 63 70.533 3.206 13.230 1.00 1.00 H new ATOM 927 N ILE A 64 73.662 0.703 12.126 1.00 1.00 N ATOM 928 CA ILE A 64 74.416 -0.200 11.208 1.00 1.00 C ATOM 929 C ILE A 64 75.091 -1.304 12.013 1.00 1.00 C ATOM 930 O ILE A 64 75.402 -2.353 11.487 1.00 1.00 O ATOM 931 CB ILE A 64 75.487 0.597 10.465 1.00 1.00 C ATOM 932 CG1 ILE A 64 76.398 -0.365 9.699 1.00 1.00 C ATOM 933 CG2 ILE A 64 76.320 1.395 11.470 1.00 1.00 C ATOM 934 CD1 ILE A 64 77.242 0.421 8.695 1.00 1.00 C ATOM 0 H ILE A 64 74.184 1.511 12.467 1.00 1.00 H new ATOM 0 HA ILE A 64 73.720 -0.638 10.492 1.00 1.00 H new ATOM 0 HB ILE A 64 75.009 1.282 9.765 1.00 1.00 H new ATOM 0 HG12 ILE A 64 77.045 -0.900 10.394 1.00 1.00 H new ATOM 0 HG13 ILE A 64 75.799 -1.113 9.180 1.00 1.00 H new ATOM 0 HG21 ILE A 64 77.084 1.963 10.939 1.00 1.00 H new ATOM 0 HG22 ILE A 64 75.672 2.080 12.017 1.00 1.00 H new ATOM 0 HG23 ILE A 64 76.798 0.711 12.171 1.00 1.00 H new ATOM 0 HD11 ILE A 64 77.891 -0.264 8.150 1.00 1.00 H new ATOM 0 HD12 ILE A 64 76.586 0.936 7.993 1.00 1.00 H new ATOM 0 HD13 ILE A 64 77.851 1.152 9.226 1.00 1.00 H new ATOM 946 N THR A 65 75.334 -1.063 13.278 1.00 1.00 N ATOM 947 CA THR A 65 76.015 -2.081 14.138 1.00 1.00 C ATOM 948 C THR A 65 76.947 -2.935 13.272 1.00 1.00 C ATOM 949 O THR A 65 77.135 -4.111 13.506 1.00 1.00 O ATOM 950 CB THR A 65 74.964 -2.961 14.840 1.00 1.00 C ATOM 951 OG1 THR A 65 75.553 -3.588 15.970 1.00 1.00 O ATOM 952 CG2 THR A 65 74.458 -4.028 13.868 1.00 1.00 C ATOM 0 H THR A 65 75.087 -0.196 13.756 1.00 1.00 H new ATOM 0 HA THR A 65 76.607 -1.579 14.903 1.00 1.00 H new ATOM 0 HB THR A 65 74.127 -2.341 15.163 1.00 1.00 H new ATOM 0 HG1 THR A 65 76.372 -4.052 15.697 1.00 1.00 H new ATOM 0 HG21 THR A 65 73.714 -4.650 14.366 1.00 1.00 H new ATOM 0 HG22 THR A 65 74.006 -3.546 13.001 1.00 1.00 H new ATOM 0 HG23 THR A 65 75.292 -4.650 13.543 1.00 1.00 H new ATOM 960 N VAL A 66 77.517 -2.339 12.256 1.00 1.00 N ATOM 961 CA VAL A 66 78.421 -3.093 11.345 1.00 1.00 C ATOM 962 C VAL A 66 77.600 -4.141 10.591 1.00 1.00 C ATOM 963 O VAL A 66 77.979 -4.600 9.532 1.00 1.00 O ATOM 964 CB VAL A 66 79.525 -3.788 12.154 1.00 1.00 C ATOM 965 CG1 VAL A 66 80.740 -4.031 11.257 1.00 1.00 C ATOM 966 CG2 VAL A 66 79.931 -2.897 13.330 1.00 1.00 C ATOM 0 H VAL A 66 77.392 -1.355 12.019 1.00 1.00 H new ATOM 0 HA VAL A 66 78.885 -2.404 10.639 1.00 1.00 H new ATOM 0 HB VAL A 66 79.154 -4.742 12.530 1.00 1.00 H new ATOM 0 HG11 VAL A 66 81.524 -4.524 11.832 1.00 1.00 H new ATOM 0 HG12 VAL A 66 80.452 -4.664 10.418 1.00 1.00 H new ATOM 0 HG13 VAL A 66 81.111 -3.078 10.881 1.00 1.00 H new ATOM 0 HG21 VAL A 66 80.715 -3.389 13.906 1.00 1.00 H new ATOM 0 HG22 VAL A 66 80.302 -1.944 12.953 1.00 1.00 H new ATOM 0 HG23 VAL A 66 79.066 -2.723 13.970 1.00 1.00 H new ATOM 976 N ILE A 67 76.473 -4.519 11.136 1.00 1.00 N ATOM 977 CA ILE A 67 75.611 -5.536 10.465 1.00 1.00 C ATOM 978 C ILE A 67 74.145 -5.105 10.556 1.00 1.00 C ATOM 979 O ILE A 67 73.459 -5.422 11.507 1.00 1.00 O ATOM 980 CB ILE A 67 75.787 -6.893 11.151 1.00 1.00 C ATOM 981 CG1 ILE A 67 77.205 -7.410 10.899 1.00 1.00 C ATOM 982 CG2 ILE A 67 74.774 -7.889 10.582 1.00 1.00 C ATOM 983 CD1 ILE A 67 77.474 -8.621 11.794 1.00 1.00 C ATOM 0 H ILE A 67 76.111 -4.165 12.022 1.00 1.00 H new ATOM 0 HA ILE A 67 75.901 -5.620 9.418 1.00 1.00 H new ATOM 0 HB ILE A 67 75.624 -6.782 12.223 1.00 1.00 H new ATOM 0 HG12 ILE A 67 77.322 -7.686 9.851 1.00 1.00 H new ATOM 0 HG13 ILE A 67 77.932 -6.624 11.105 1.00 1.00 H new ATOM 0 HG21 ILE A 67 74.900 -8.855 11.071 1.00 1.00 H new ATOM 0 HG22 ILE A 67 73.763 -7.521 10.759 1.00 1.00 H new ATOM 0 HG23 ILE A 67 74.936 -8.001 9.510 1.00 1.00 H new ATOM 0 HD11 ILE A 67 78.484 -8.989 11.614 1.00 1.00 H new ATOM 0 HD12 ILE A 67 77.375 -8.330 12.840 1.00 1.00 H new ATOM 0 HD13 ILE A 67 76.755 -9.408 11.567 1.00 1.00 H new ATOM 995 N CYS A 68 73.657 -4.391 9.580 1.00 1.00 N ATOM 996 CA CYS A 68 72.233 -3.950 9.619 1.00 1.00 C ATOM 997 C CYS A 68 71.396 -4.865 8.721 1.00 1.00 C ATOM 998 O CYS A 68 71.916 -5.538 7.854 1.00 1.00 O ATOM 999 CB CYS A 68 72.135 -2.506 9.116 1.00 1.00 C ATOM 1000 SG CYS A 68 73.566 -2.133 8.072 1.00 1.00 S ATOM 0 H CYS A 68 74.182 -4.094 8.757 1.00 1.00 H new ATOM 0 HA CYS A 68 71.859 -4.003 10.641 1.00 1.00 H new ATOM 0 HB2 CYS A 68 71.213 -2.368 8.551 1.00 1.00 H new ATOM 0 HB3 CYS A 68 72.098 -1.817 9.960 1.00 1.00 H new ATOM 0 HG CYS A 68 73.483 -0.909 7.643 1.00 1.00 H new ATOM 1005 N PRO A 69 70.103 -4.890 8.919 1.00 1.00 N ATOM 1006 CA PRO A 69 69.189 -5.733 8.103 1.00 1.00 C ATOM 1007 C PRO A 69 69.471 -5.575 6.605 1.00 1.00 C ATOM 1008 O PRO A 69 69.384 -6.517 5.842 1.00 1.00 O ATOM 1009 CB PRO A 69 67.777 -5.225 8.455 1.00 1.00 C ATOM 1010 CG PRO A 69 67.960 -4.036 9.345 1.00 1.00 C ATOM 1011 CD PRO A 69 69.370 -4.120 9.930 1.00 1.00 C ATOM 0 HA PRO A 69 69.314 -6.795 8.316 1.00 1.00 H new ATOM 0 HB2 PRO A 69 67.227 -4.953 7.554 1.00 1.00 H new ATOM 0 HB3 PRO A 69 67.200 -6.001 8.959 1.00 1.00 H new ATOM 0 HG2 PRO A 69 67.832 -3.111 8.782 1.00 1.00 H new ATOM 0 HG3 PRO A 69 67.214 -4.032 10.139 1.00 1.00 H new ATOM 0 HD2 PRO A 69 69.805 -3.132 10.078 1.00 1.00 H new ATOM 0 HD3 PRO A 69 69.376 -4.619 10.899 1.00 1.00 H new ATOM 1019 N TRP A 70 69.820 -4.389 6.182 1.00 1.00 N ATOM 1020 CA TRP A 70 70.121 -4.168 4.740 1.00 1.00 C ATOM 1021 C TRP A 70 71.541 -4.655 4.446 1.00 1.00 C ATOM 1022 O TRP A 70 72.028 -4.555 3.338 1.00 1.00 O ATOM 1023 CB TRP A 70 70.023 -2.674 4.417 1.00 1.00 C ATOM 1024 CG TRP A 70 68.585 -2.275 4.330 1.00 1.00 C ATOM 1025 CD1 TRP A 70 67.823 -2.354 3.215 1.00 1.00 C ATOM 1026 CD2 TRP A 70 67.725 -1.736 5.376 1.00 1.00 C ATOM 1027 NE1 TRP A 70 66.551 -1.900 3.508 1.00 1.00 N ATOM 1028 CE2 TRP A 70 66.439 -1.507 4.827 1.00 1.00 C ATOM 1029 CE3 TRP A 70 67.931 -1.427 6.731 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 65.396 -0.990 5.599 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 66.886 -0.907 7.510 1.00 1.00 C ATOM 1032 CH2 TRP A 70 65.622 -0.688 6.946 1.00 1.00 C ATOM 0 H TRP A 70 69.909 -3.564 6.775 1.00 1.00 H new ATOM 0 HA TRP A 70 69.405 -4.718 4.129 1.00 1.00 H new ATOM 0 HB2 TRP A 70 70.527 -2.091 5.188 1.00 1.00 H new ATOM 0 HB3 TRP A 70 70.528 -2.461 3.475 1.00 1.00 H new ATOM 0 HD1 TRP A 70 68.155 -2.714 2.252 1.00 1.00 H new ATOM 0 HE1 TRP A 70 65.788 -1.860 2.832 1.00 1.00 H new ATOM 0 HE3 TRP A 70 68.901 -1.591 7.176 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 64.423 -0.825 5.160 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 67.057 -0.674 8.551 1.00 1.00 H new ATOM 0 HH2 TRP A 70 64.823 -0.286 7.551 1.00 1.00 H new ATOM 1043 N GLU A 71 72.211 -5.180 5.436 1.00 1.00 N ATOM 1044 CA GLU A 71 73.601 -5.672 5.223 1.00 1.00 C ATOM 1045 C GLU A 71 73.552 -7.094 4.659 1.00 1.00 C ATOM 1046 O GLU A 71 74.351 -7.471 3.826 1.00 1.00 O ATOM 1047 CB GLU A 71 74.351 -5.672 6.564 1.00 1.00 C ATOM 1048 CG GLU A 71 75.851 -5.502 6.318 1.00 1.00 C ATOM 1049 CD GLU A 71 76.624 -6.543 7.130 1.00 1.00 C ATOM 1050 OE1 GLU A 71 76.266 -7.707 7.056 1.00 1.00 O ATOM 1051 OE2 GLU A 71 77.560 -6.159 7.811 1.00 1.00 O ATOM 0 H GLU A 71 71.854 -5.289 6.385 1.00 1.00 H new ATOM 0 HA GLU A 71 74.120 -5.021 4.519 1.00 1.00 H new ATOM 0 HB2 GLU A 71 73.983 -4.865 7.197 1.00 1.00 H new ATOM 0 HB3 GLU A 71 74.164 -6.605 7.096 1.00 1.00 H new ATOM 0 HG2 GLU A 71 76.071 -5.617 5.257 1.00 1.00 H new ATOM 0 HG3 GLU A 71 76.165 -4.498 6.602 1.00 1.00 H new ATOM 1058 N ALA A 72 72.619 -7.888 5.110 1.00 1.00 N ATOM 1059 CA ALA A 72 72.518 -9.283 4.600 1.00 1.00 C ATOM 1060 C ALA A 72 71.871 -9.271 3.214 1.00 1.00 C ATOM 1061 O ALA A 72 71.385 -10.277 2.736 1.00 1.00 O ATOM 1062 CB ALA A 72 71.659 -10.115 5.555 1.00 1.00 C ATOM 0 H ALA A 72 71.923 -7.630 5.810 1.00 1.00 H new ATOM 0 HA ALA A 72 73.515 -9.719 4.534 1.00 1.00 H new ATOM 0 HB1 ALA A 72 71.585 -11.136 5.182 1.00 1.00 H new ATOM 0 HB2 ALA A 72 72.117 -10.122 6.544 1.00 1.00 H new ATOM 0 HB3 ALA A 72 70.662 -9.680 5.621 1.00 1.00 H new ATOM 1068 N CYS A 73 71.859 -8.139 2.564 1.00 1.00 N ATOM 1069 CA CYS A 73 71.240 -8.066 1.210 1.00 1.00 C ATOM 1070 C CYS A 73 72.134 -8.792 0.203 1.00 1.00 C ATOM 1071 O CYS A 73 71.667 -9.337 -0.777 1.00 1.00 O ATOM 1072 CB CYS A 73 71.078 -6.595 0.802 1.00 1.00 C ATOM 1073 SG CYS A 73 72.390 -6.139 -0.359 1.00 1.00 S ATOM 0 H CYS A 73 72.250 -7.263 2.911 1.00 1.00 H new ATOM 0 HA CYS A 73 70.260 -8.543 1.227 1.00 1.00 H new ATOM 0 HB2 CYS A 73 70.102 -6.440 0.343 1.00 1.00 H new ATOM 0 HB3 CYS A 73 71.120 -5.956 1.684 1.00 1.00 H new ATOM 0 HG CYS A 73 72.512 -7.067 -1.262 1.00 1.00 H new ATOM 1078 N ASN A 74 73.419 -8.801 0.434 1.00 1.00 N ATOM 1079 CA ASN A 74 74.340 -9.490 -0.512 1.00 1.00 C ATOM 1080 C ASN A 74 74.018 -9.049 -1.941 1.00 1.00 C ATOM 1081 O ASN A 74 73.728 -7.896 -2.192 1.00 1.00 O ATOM 1082 CB ASN A 74 74.161 -11.005 -0.390 1.00 1.00 C ATOM 1083 CG ASN A 74 75.336 -11.715 -1.066 1.00 1.00 C ATOM 1084 OD1 ASN A 74 75.991 -11.152 -1.920 1.00 1.00 O ATOM 1085 ND2 ASN A 74 75.631 -12.937 -0.717 1.00 1.00 N ATOM 0 H ASN A 74 73.870 -8.361 1.236 1.00 1.00 H new ATOM 0 HA ASN A 74 75.371 -9.229 -0.273 1.00 1.00 H new ATOM 0 HB2 ASN A 74 74.105 -11.292 0.660 1.00 1.00 H new ATOM 0 HB3 ASN A 74 73.223 -11.309 -0.854 1.00 1.00 H new ATOM 0 HD21 ASN A 74 76.412 -13.420 -1.161 1.00 1.00 H new ATOM 0 HD22 ASN A 74 75.081 -13.409 0.000 1.00 1.00 H new ATOM 1092 N HIS A 75 74.065 -9.956 -2.879 1.00 1.00 N ATOM 1093 CA HIS A 75 73.759 -9.582 -4.289 1.00 1.00 C ATOM 1094 C HIS A 75 74.505 -8.295 -4.646 1.00 1.00 C ATOM 1095 O HIS A 75 74.125 -7.572 -5.546 1.00 1.00 O ATOM 1096 CB HIS A 75 72.253 -9.358 -4.438 1.00 1.00 C ATOM 1097 CG HIS A 75 71.911 -9.202 -5.894 1.00 1.00 C ATOM 1098 ND1 HIS A 75 71.459 -8.003 -6.423 1.00 1.00 N ATOM 1099 CD2 HIS A 75 71.948 -10.086 -6.946 1.00 1.00 C ATOM 1100 CE1 HIS A 75 71.244 -8.192 -7.737 1.00 1.00 C ATOM 1101 NE2 HIS A 75 71.527 -9.444 -8.105 1.00 1.00 N ATOM 0 H HIS A 75 74.301 -10.937 -2.730 1.00 1.00 H new ATOM 0 HA HIS A 75 74.076 -10.383 -4.957 1.00 1.00 H new ATOM 0 HB2 HIS A 75 71.706 -10.199 -4.013 1.00 1.00 H new ATOM 0 HB3 HIS A 75 71.950 -8.469 -3.885 1.00 1.00 H new ATOM 0 HD2 HIS A 75 72.256 -11.119 -6.882 1.00 1.00 H new ATOM 0 HE1 HIS A 75 70.887 -7.427 -8.410 1.00 1.00 H new ATOM 0 HE2 HIS A 75 71.450 -9.845 -9.040 1.00 1.00 H new ATOM 1110 N CYS A 76 75.565 -8.002 -3.942 1.00 1.00 N ATOM 1111 CA CYS A 76 76.339 -6.762 -4.230 1.00 1.00 C ATOM 1112 C CYS A 76 77.819 -7.009 -3.921 1.00 1.00 C ATOM 1113 O CYS A 76 78.657 -6.150 -4.111 1.00 1.00 O ATOM 1114 CB CYS A 76 75.795 -5.616 -3.362 1.00 1.00 C ATOM 1115 SG CYS A 76 77.160 -4.818 -2.480 1.00 1.00 S ATOM 0 H CYS A 76 75.929 -8.571 -3.177 1.00 1.00 H new ATOM 0 HA CYS A 76 76.238 -6.490 -5.281 1.00 1.00 H new ATOM 0 HB2 CYS A 76 75.278 -4.888 -3.987 1.00 1.00 H new ATOM 0 HB3 CYS A 76 75.065 -6.001 -2.650 1.00 1.00 H new ATOM 0 HG CYS A 76 78.196 -4.742 -3.262 1.00 1.00 H new ATOM 1120 N GLU A 77 78.151 -8.183 -3.458 1.00 1.00 N ATOM 1121 CA GLU A 77 79.577 -8.482 -3.147 1.00 1.00 C ATOM 1122 C GLU A 77 80.443 -8.120 -4.356 1.00 1.00 C ATOM 1123 O GLU A 77 81.655 -8.101 -4.282 1.00 1.00 O ATOM 1124 CB GLU A 77 79.728 -9.974 -2.833 1.00 1.00 C ATOM 1125 CG GLU A 77 81.192 -10.289 -2.520 1.00 1.00 C ATOM 1126 CD GLU A 77 81.929 -10.634 -3.816 1.00 1.00 C ATOM 1127 OE1 GLU A 77 81.339 -10.470 -4.871 1.00 1.00 O ATOM 1128 OE2 GLU A 77 83.069 -11.058 -3.731 1.00 1.00 O ATOM 0 H GLU A 77 77.498 -8.946 -3.282 1.00 1.00 H new ATOM 0 HA GLU A 77 79.896 -7.898 -2.283 1.00 1.00 H new ATOM 0 HB2 GLU A 77 79.099 -10.242 -1.984 1.00 1.00 H new ATOM 0 HB3 GLU A 77 79.391 -10.570 -3.681 1.00 1.00 H new ATOM 0 HG2 GLU A 77 81.664 -9.433 -2.038 1.00 1.00 H new ATOM 0 HG3 GLU A 77 81.254 -11.123 -1.821 1.00 1.00 H new ATOM 1135 N LEU A 78 79.826 -7.827 -5.469 1.00 1.00 N ATOM 1136 CA LEU A 78 80.605 -7.460 -6.686 1.00 1.00 C ATOM 1137 C LEU A 78 79.847 -6.374 -7.457 1.00 1.00 C ATOM 1138 O LEU A 78 78.674 -6.506 -7.741 1.00 1.00 O ATOM 1139 CB LEU A 78 80.780 -8.700 -7.572 1.00 1.00 C ATOM 1140 CG LEU A 78 82.138 -8.639 -8.274 1.00 1.00 C ATOM 1141 CD1 LEU A 78 82.322 -9.887 -9.139 1.00 1.00 C ATOM 1142 CD2 LEU A 78 82.197 -7.393 -9.160 1.00 1.00 C ATOM 0 H LEU A 78 78.813 -7.826 -5.588 1.00 1.00 H new ATOM 0 HA LEU A 78 81.587 -7.084 -6.399 1.00 1.00 H new ATOM 0 HB2 LEU A 78 80.712 -9.604 -6.967 1.00 1.00 H new ATOM 0 HB3 LEU A 78 79.979 -8.749 -8.310 1.00 1.00 H new ATOM 0 HG LEU A 78 82.931 -8.594 -7.528 1.00 1.00 H new ATOM 0 HD11 LEU A 78 83.289 -9.844 -9.639 1.00 1.00 H new ATOM 0 HD12 LEU A 78 82.279 -10.776 -8.509 1.00 1.00 H new ATOM 0 HD13 LEU A 78 81.529 -9.932 -9.886 1.00 1.00 H new ATOM 0 HD21 LEU A 78 83.164 -7.348 -9.661 1.00 1.00 H new ATOM 0 HD22 LEU A 78 81.404 -7.439 -9.906 1.00 1.00 H new ATOM 0 HD23 LEU A 78 82.065 -6.503 -8.545 1.00 1.00 H new