USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=7 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 28:sc= -2.52! USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 171:sc= -6.02! USER MOD Single : A 73 CYS SG : rot 0:sc= 1.19 USER MOD Single : A 74 ASN :FLIP amide:sc= -0.752 F(o=-3.3!,f=-0.75) USER MOD Single : A 75 HIS : no HD1:sc= -2.28! C(o=-2.3!,f=-4.1!) USER MOD Single : A 76 CYS SG : rot 180:sc= -1.54! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 68.094 -8.783 -6.805 1.00 1.00 N ATOM 878 CA GLY A 59 68.924 -8.143 -7.867 1.00 1.00 C ATOM 879 C GLY A 59 70.321 -7.837 -7.323 1.00 1.00 C ATOM 880 O GLY A 59 70.475 -7.364 -6.215 1.00 1.00 O ATOM 0 HA2 GLY A 59 68.997 -8.804 -8.731 1.00 1.00 H new ATOM 0 HA3 GLY A 59 68.448 -7.224 -8.208 1.00 1.00 H new ATOM 884 N CYS A 60 71.339 -8.101 -8.100 1.00 1.00 N ATOM 885 CA CYS A 60 72.730 -7.824 -7.637 1.00 1.00 C ATOM 886 C CYS A 60 72.978 -8.541 -6.307 1.00 1.00 C ATOM 887 O CYS A 60 73.571 -9.600 -6.262 1.00 1.00 O ATOM 888 CB CYS A 60 72.915 -6.314 -7.448 1.00 1.00 C ATOM 889 SG CYS A 60 73.611 -5.599 -8.958 1.00 1.00 S ATOM 0 H CYS A 60 71.266 -8.497 -9.037 1.00 1.00 H new ATOM 0 HA CYS A 60 73.439 -8.186 -8.381 1.00 1.00 H new ATOM 0 HB2 CYS A 60 71.958 -5.845 -7.218 1.00 1.00 H new ATOM 0 HB3 CYS A 60 73.576 -6.121 -6.603 1.00 1.00 H new ATOM 0 HG CYS A 60 73.766 -4.318 -8.800 1.00 1.00 H new ATOM 894 N GLY A 61 72.526 -7.968 -5.228 1.00 1.00 N ATOM 895 CA GLY A 61 72.725 -8.602 -3.896 1.00 1.00 C ATOM 896 C GLY A 61 71.552 -8.224 -2.996 1.00 1.00 C ATOM 897 O GLY A 61 71.723 -7.860 -1.850 1.00 1.00 O ATOM 0 H GLY A 61 72.023 -7.081 -5.212 1.00 1.00 H new ATOM 0 HA2 GLY A 61 72.789 -9.685 -3.999 1.00 1.00 H new ATOM 0 HA3 GLY A 61 73.664 -8.267 -3.454 1.00 1.00 H new ATOM 901 N THR A 62 70.358 -8.303 -3.517 1.00 1.00 N ATOM 902 CA THR A 62 69.161 -7.946 -2.709 1.00 1.00 C ATOM 903 C THR A 62 69.373 -6.592 -2.045 1.00 1.00 C ATOM 904 O THR A 62 68.802 -6.305 -1.015 1.00 1.00 O ATOM 905 CB THR A 62 68.925 -9.009 -1.638 1.00 1.00 C ATOM 906 OG1 THR A 62 70.149 -9.289 -0.974 1.00 1.00 O ATOM 907 CG2 THR A 62 68.392 -10.285 -2.291 1.00 1.00 C ATOM 0 H THR A 62 70.161 -8.601 -4.472 1.00 1.00 H new ATOM 0 HA THR A 62 68.291 -7.894 -3.364 1.00 1.00 H new ATOM 0 HB THR A 62 68.195 -8.642 -0.916 1.00 1.00 H new ATOM 0 HG1 THR A 62 70.724 -8.496 -1.000 1.00 1.00 H new ATOM 0 HG21 THR A 62 68.224 -11.043 -1.526 1.00 1.00 H new ATOM 0 HG22 THR A 62 67.453 -10.068 -2.799 1.00 1.00 H new ATOM 0 HG23 THR A 62 69.119 -10.655 -3.014 1.00 1.00 H new ATOM 915 N ASP A 63 70.180 -5.751 -2.628 1.00 1.00 N ATOM 916 CA ASP A 63 70.405 -4.412 -2.024 1.00 1.00 C ATOM 917 C ASP A 63 69.086 -3.643 -2.049 1.00 1.00 C ATOM 918 O ASP A 63 68.945 -2.656 -2.741 1.00 1.00 O ATOM 919 CB ASP A 63 71.460 -3.652 -2.829 1.00 1.00 C ATOM 920 CG ASP A 63 71.123 -3.732 -4.319 1.00 1.00 C ATOM 921 OD1 ASP A 63 71.573 -4.668 -4.959 1.00 1.00 O ATOM 922 OD2 ASP A 63 70.420 -2.856 -4.795 1.00 1.00 O ATOM 0 H ASP A 63 70.691 -5.933 -3.492 1.00 1.00 H new ATOM 0 HA ASP A 63 70.757 -4.520 -0.998 1.00 1.00 H new ATOM 0 HB2 ASP A 63 71.496 -2.611 -2.509 1.00 1.00 H new ATOM 0 HB3 ASP A 63 72.447 -4.076 -2.646 1.00 1.00 H new ATOM 927 N ILE A 64 68.115 -4.102 -1.305 1.00 1.00 N ATOM 928 CA ILE A 64 66.790 -3.423 -1.275 1.00 1.00 C ATOM 929 C ILE A 64 66.198 -3.572 0.124 1.00 1.00 C ATOM 930 O ILE A 64 65.442 -2.741 0.584 1.00 1.00 O ATOM 931 CB ILE A 64 65.856 -4.080 -2.298 1.00 1.00 C ATOM 932 CG1 ILE A 64 66.249 -3.631 -3.707 1.00 1.00 C ATOM 933 CG2 ILE A 64 64.412 -3.661 -2.015 1.00 1.00 C ATOM 934 CD1 ILE A 64 65.451 -4.430 -4.739 1.00 1.00 C ATOM 0 H ILE A 64 68.186 -4.928 -0.711 1.00 1.00 H new ATOM 0 HA ILE A 64 66.905 -2.367 -1.521 1.00 1.00 H new ATOM 0 HB ILE A 64 65.941 -5.164 -2.223 1.00 1.00 H new ATOM 0 HG12 ILE A 64 66.055 -2.565 -3.828 1.00 1.00 H new ATOM 0 HG13 ILE A 64 67.317 -3.780 -3.863 1.00 1.00 H new ATOM 0 HG21 ILE A 64 63.748 -4.128 -2.743 1.00 1.00 H new ATOM 0 HG22 ILE A 64 64.131 -3.979 -1.011 1.00 1.00 H new ATOM 0 HG23 ILE A 64 64.326 -2.577 -2.090 1.00 1.00 H new ATOM 0 HD11 ILE A 64 65.731 -4.110 -5.743 1.00 1.00 H new ATOM 0 HD12 ILE A 64 65.667 -5.492 -4.623 1.00 1.00 H new ATOM 0 HD13 ILE A 64 64.385 -4.258 -4.588 1.00 1.00 H new ATOM 946 N THR A 65 66.541 -4.633 0.799 1.00 1.00 N ATOM 947 CA THR A 65 66.010 -4.860 2.172 1.00 1.00 C ATOM 948 C THR A 65 67.165 -5.233 3.098 1.00 1.00 C ATOM 949 O THR A 65 67.159 -4.924 4.273 1.00 1.00 O ATOM 950 CB THR A 65 65.007 -6.009 2.136 1.00 1.00 C ATOM 951 OG1 THR A 65 64.001 -5.726 1.174 1.00 1.00 O ATOM 952 CG2 THR A 65 64.366 -6.174 3.515 1.00 1.00 C ATOM 0 H THR A 65 67.171 -5.358 0.456 1.00 1.00 H new ATOM 0 HA THR A 65 65.522 -3.955 2.535 1.00 1.00 H new ATOM 0 HB THR A 65 65.520 -6.932 1.865 1.00 1.00 H new ATOM 0 HG1 THR A 65 63.356 -6.464 1.148 1.00 1.00 H new ATOM 0 HG21 THR A 65 63.650 -6.995 3.487 1.00 1.00 H new ATOM 0 HG22 THR A 65 65.139 -6.391 4.252 1.00 1.00 H new ATOM 0 HG23 THR A 65 63.852 -5.253 3.790 1.00 1.00 H new ATOM 960 N VAL A 66 68.154 -5.904 2.577 1.00 1.00 N ATOM 961 CA VAL A 66 69.306 -6.304 3.427 1.00 1.00 C ATOM 962 C VAL A 66 70.223 -5.101 3.654 1.00 1.00 C ATOM 963 O VAL A 66 70.641 -4.843 4.765 1.00 1.00 O ATOM 964 CB VAL A 66 70.092 -7.429 2.742 1.00 1.00 C ATOM 965 CG1 VAL A 66 69.480 -8.781 3.114 1.00 1.00 C ATOM 966 CG2 VAL A 66 70.029 -7.243 1.225 1.00 1.00 C ATOM 0 H VAL A 66 68.213 -6.192 1.600 1.00 1.00 H new ATOM 0 HA VAL A 66 68.934 -6.660 4.388 1.00 1.00 H new ATOM 0 HB VAL A 66 71.131 -7.398 3.071 1.00 1.00 H new ATOM 0 HG11 VAL A 66 70.039 -9.580 2.627 1.00 1.00 H new ATOM 0 HG12 VAL A 66 69.523 -8.915 4.195 1.00 1.00 H new ATOM 0 HG13 VAL A 66 68.441 -8.813 2.786 1.00 1.00 H new ATOM 0 HG21 VAL A 66 70.587 -8.042 0.737 1.00 1.00 H new ATOM 0 HG22 VAL A 66 68.990 -7.274 0.897 1.00 1.00 H new ATOM 0 HG23 VAL A 66 70.465 -6.280 0.958 1.00 1.00 H new ATOM 976 N ILE A 67 70.552 -4.359 2.620 1.00 1.00 N ATOM 977 CA ILE A 67 71.456 -3.183 2.833 1.00 1.00 C ATOM 978 C ILE A 67 70.962 -1.939 2.087 1.00 1.00 C ATOM 979 O ILE A 67 71.393 -1.648 0.991 1.00 1.00 O ATOM 980 CB ILE A 67 72.863 -3.511 2.332 1.00 1.00 C ATOM 981 CG1 ILE A 67 73.334 -4.823 2.963 1.00 1.00 C ATOM 982 CG2 ILE A 67 73.821 -2.385 2.725 1.00 1.00 C ATOM 983 CD1 ILE A 67 74.605 -5.302 2.257 1.00 1.00 C ATOM 0 H ILE A 67 70.242 -4.512 1.660 1.00 1.00 H new ATOM 0 HA ILE A 67 71.462 -2.973 3.903 1.00 1.00 H new ATOM 0 HB ILE A 67 72.848 -3.612 1.247 1.00 1.00 H new ATOM 0 HG12 ILE A 67 73.528 -4.679 4.026 1.00 1.00 H new ATOM 0 HG13 ILE A 67 72.553 -5.579 2.881 1.00 1.00 H new ATOM 0 HG21 ILE A 67 74.824 -2.619 2.368 1.00 1.00 H new ATOM 0 HG22 ILE A 67 73.486 -1.449 2.278 1.00 1.00 H new ATOM 0 HG23 ILE A 67 73.837 -2.283 3.810 1.00 1.00 H new ATOM 0 HD11 ILE A 67 74.941 -6.237 2.706 1.00 1.00 H new ATOM 0 HD12 ILE A 67 74.395 -5.463 1.199 1.00 1.00 H new ATOM 0 HD13 ILE A 67 75.385 -4.548 2.362 1.00 1.00 H new ATOM 995 N CYS A 68 70.110 -1.176 2.710 1.00 1.00 N ATOM 996 CA CYS A 68 69.617 0.094 2.103 1.00 1.00 C ATOM 997 C CYS A 68 69.870 1.228 3.110 1.00 1.00 C ATOM 998 O CYS A 68 70.289 0.976 4.221 1.00 1.00 O ATOM 999 CB CYS A 68 68.123 -0.049 1.799 1.00 1.00 C ATOM 1000 SG CYS A 68 67.902 -1.149 0.379 1.00 1.00 S ATOM 0 H CYS A 68 69.726 -1.382 3.632 1.00 1.00 H new ATOM 0 HA CYS A 68 70.136 0.318 1.171 1.00 1.00 H new ATOM 0 HB2 CYS A 68 67.600 -0.449 2.668 1.00 1.00 H new ATOM 0 HB3 CYS A 68 67.688 0.928 1.587 1.00 1.00 H new ATOM 0 HG CYS A 68 66.641 -1.434 0.243 1.00 1.00 H new ATOM 1005 N PRO A 69 69.662 2.478 2.754 1.00 1.00 N ATOM 1006 CA PRO A 69 69.924 3.618 3.680 1.00 1.00 C ATOM 1007 C PRO A 69 69.593 3.312 5.146 1.00 1.00 C ATOM 1008 O PRO A 69 70.268 3.779 6.042 1.00 1.00 O ATOM 1009 CB PRO A 69 69.033 4.718 3.124 1.00 1.00 C ATOM 1010 CG PRO A 69 69.045 4.478 1.649 1.00 1.00 C ATOM 1011 CD PRO A 69 69.161 2.958 1.455 1.00 1.00 C ATOM 0 HA PRO A 69 70.982 3.878 3.713 1.00 1.00 H new ATOM 0 HB2 PRO A 69 68.023 4.658 3.530 1.00 1.00 H new ATOM 0 HB3 PRO A 69 69.418 5.707 3.371 1.00 1.00 H new ATOM 0 HG2 PRO A 69 68.135 4.860 1.186 1.00 1.00 H new ATOM 0 HG3 PRO A 69 69.882 4.994 1.179 1.00 1.00 H new ATOM 0 HD2 PRO A 69 68.198 2.511 1.207 1.00 1.00 H new ATOM 0 HD3 PRO A 69 69.846 2.709 0.645 1.00 1.00 H new ATOM 1019 N TRP A 70 68.577 2.534 5.416 1.00 1.00 N ATOM 1020 CA TRP A 70 68.264 2.231 6.843 1.00 1.00 C ATOM 1021 C TRP A 70 69.278 1.216 7.375 1.00 1.00 C ATOM 1022 O TRP A 70 69.117 0.658 8.442 1.00 1.00 O ATOM 1023 CB TRP A 70 66.838 1.680 6.987 1.00 1.00 C ATOM 1024 CG TRP A 70 66.578 0.663 5.923 1.00 1.00 C ATOM 1025 CD1 TRP A 70 67.334 -0.436 5.697 1.00 1.00 C ATOM 1026 CD2 TRP A 70 65.502 0.629 4.939 1.00 1.00 C ATOM 1027 NE1 TRP A 70 66.793 -1.142 4.639 1.00 1.00 N ATOM 1028 CE2 TRP A 70 65.664 -0.527 4.137 1.00 1.00 C ATOM 1029 CE3 TRP A 70 64.416 1.478 4.668 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 64.775 -0.828 3.101 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 63.522 1.179 3.629 1.00 1.00 C ATOM 1032 CH2 TRP A 70 63.700 0.030 2.847 1.00 1.00 C ATOM 0 H TRP A 70 67.962 2.103 4.726 1.00 1.00 H new ATOM 0 HA TRP A 70 68.327 3.152 7.422 1.00 1.00 H new ATOM 0 HB2 TRP A 70 66.710 1.230 7.972 1.00 1.00 H new ATOM 0 HB3 TRP A 70 66.115 2.492 6.911 1.00 1.00 H new ATOM 0 HD1 TRP A 70 68.217 -0.716 6.253 1.00 1.00 H new ATOM 0 HE1 TRP A 70 67.181 -2.012 4.274 1.00 1.00 H new ATOM 0 HE3 TRP A 70 64.268 2.367 5.264 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 64.917 -1.715 2.502 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 62.691 1.839 3.430 1.00 1.00 H new ATOM 0 HH2 TRP A 70 63.008 -0.193 2.049 1.00 1.00 H new ATOM 1043 N GLU A 71 70.331 0.984 6.636 1.00 1.00 N ATOM 1044 CA GLU A 71 71.378 0.021 7.082 1.00 1.00 C ATOM 1045 C GLU A 71 72.748 0.592 6.711 1.00 1.00 C ATOM 1046 O GLU A 71 73.770 -0.042 6.887 1.00 1.00 O ATOM 1047 CB GLU A 71 71.170 -1.324 6.371 1.00 1.00 C ATOM 1048 CG GLU A 71 70.239 -2.208 7.203 1.00 1.00 C ATOM 1049 CD GLU A 71 71.071 -3.158 8.066 1.00 1.00 C ATOM 1050 OE1 GLU A 71 71.876 -2.670 8.842 1.00 1.00 O ATOM 1051 OE2 GLU A 71 70.890 -4.357 7.936 1.00 1.00 O ATOM 0 H GLU A 71 70.511 1.425 5.734 1.00 1.00 H new ATOM 0 HA GLU A 71 71.316 -0.133 8.159 1.00 1.00 H new ATOM 0 HB2 GLU A 71 70.744 -1.161 5.381 1.00 1.00 H new ATOM 0 HB3 GLU A 71 72.129 -1.823 6.227 1.00 1.00 H new ATOM 0 HG2 GLU A 71 69.602 -1.589 7.835 1.00 1.00 H new ATOM 0 HG3 GLU A 71 69.580 -2.778 6.548 1.00 1.00 H new ATOM 1058 N ALA A 72 72.768 1.788 6.191 1.00 1.00 N ATOM 1059 CA ALA A 72 74.057 2.417 5.794 1.00 1.00 C ATOM 1060 C ALA A 72 74.988 2.518 7.004 1.00 1.00 C ATOM 1061 O ALA A 72 75.094 3.550 7.636 1.00 1.00 O ATOM 1062 CB ALA A 72 73.790 3.818 5.241 1.00 1.00 C ATOM 0 H ALA A 72 71.940 2.360 6.023 1.00 1.00 H new ATOM 0 HA ALA A 72 74.532 1.803 5.029 1.00 1.00 H new ATOM 0 HB1 ALA A 72 74.733 4.280 4.950 1.00 1.00 H new ATOM 0 HB2 ALA A 72 73.137 3.747 4.371 1.00 1.00 H new ATOM 0 HB3 ALA A 72 73.309 4.426 6.007 1.00 1.00 H new ATOM 1068 N CYS A 73 75.676 1.456 7.319 1.00 1.00 N ATOM 1069 CA CYS A 73 76.618 1.486 8.473 1.00 1.00 C ATOM 1070 C CYS A 73 77.725 2.509 8.204 1.00 1.00 C ATOM 1071 O CYS A 73 78.759 2.497 8.840 1.00 1.00 O ATOM 1072 CB CYS A 73 77.247 0.102 8.654 1.00 1.00 C ATOM 1073 SG CYS A 73 75.987 -1.173 8.403 1.00 1.00 S ATOM 0 H CYS A 73 75.626 0.565 6.825 1.00 1.00 H new ATOM 0 HA CYS A 73 76.074 1.764 9.376 1.00 1.00 H new ATOM 0 HB2 CYS A 73 78.063 -0.034 7.944 1.00 1.00 H new ATOM 0 HB3 CYS A 73 77.675 0.013 9.653 1.00 1.00 H new ATOM 0 HG CYS A 73 74.849 -0.610 8.124 1.00 1.00 H new ATOM 1078 N ASN A 74 77.524 3.386 7.257 1.00 1.00 N ATOM 1079 CA ASN A 74 78.572 4.398 6.940 1.00 1.00 C ATOM 1080 C ASN A 74 79.822 3.679 6.427 1.00 1.00 C ATOM 1081 O ASN A 74 79.756 2.880 5.514 1.00 1.00 O ATOM 1082 CB ASN A 74 78.914 5.202 8.199 1.00 1.00 C ATOM 1083 CG ASN A 74 79.601 6.509 7.798 1.00 1.00 C ATOM 1084 OD1 ASN A 74 80.081 6.636 6.591 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 79.703 7.423 8.592 1.00 1.00 N flip ATOM 0 H ASN A 74 76.679 3.445 6.689 1.00 1.00 H new ATOM 0 HA ASN A 74 78.203 5.081 6.175 1.00 1.00 H new ATOM 0 HB2 ASN A 74 78.007 5.414 8.766 1.00 1.00 H new ATOM 0 HB3 ASN A 74 79.567 4.620 8.849 1.00 1.00 H new ATOM 0 HD21 ASN A 74 79.328 7.323 9.535 1.00 1.00 H new ATOM 0 HD22 ASN A 74 80.164 8.290 8.315 1.00 1.00 H new ATOM 1092 N HIS A 75 80.961 3.950 7.007 1.00 1.00 N ATOM 1093 CA HIS A 75 82.210 3.275 6.550 1.00 1.00 C ATOM 1094 C HIS A 75 82.496 2.071 7.449 1.00 1.00 C ATOM 1095 O HIS A 75 83.579 1.521 7.437 1.00 1.00 O ATOM 1096 CB HIS A 75 83.380 4.257 6.628 1.00 1.00 C ATOM 1097 CG HIS A 75 84.561 3.689 5.889 1.00 1.00 C ATOM 1098 ND1 HIS A 75 84.547 2.416 5.340 1.00 1.00 N ATOM 1099 CD2 HIS A 75 85.799 4.210 5.601 1.00 1.00 C ATOM 1100 CE1 HIS A 75 85.740 2.212 4.755 1.00 1.00 C ATOM 1101 NE2 HIS A 75 86.539 3.273 4.885 1.00 1.00 N ATOM 0 H HIS A 75 81.080 4.609 7.777 1.00 1.00 H new ATOM 0 HA HIS A 75 82.085 2.940 5.520 1.00 1.00 H new ATOM 0 HB2 HIS A 75 83.094 5.216 6.196 1.00 1.00 H new ATOM 0 HB3 HIS A 75 83.644 4.443 7.669 1.00 1.00 H new ATOM 0 HD2 HIS A 75 86.144 5.193 5.886 1.00 1.00 H new ATOM 0 HE1 HIS A 75 86.017 1.302 4.243 1.00 1.00 H new ATOM 0 HE2 HIS A 75 87.491 3.376 4.534 1.00 1.00 H new ATOM 1110 N CYS A 76 81.532 1.659 8.230 1.00 1.00 N ATOM 1111 CA CYS A 76 81.742 0.491 9.134 1.00 1.00 C ATOM 1112 C CYS A 76 82.696 0.885 10.264 1.00 1.00 C ATOM 1113 O CYS A 76 82.457 0.597 11.419 1.00 1.00 O ATOM 1114 CB CYS A 76 82.340 -0.672 8.336 1.00 1.00 C ATOM 1115 SG CYS A 76 81.661 -0.664 6.658 1.00 1.00 S ATOM 0 H CYS A 76 80.606 2.083 8.280 1.00 1.00 H new ATOM 0 HA CYS A 76 80.787 0.183 9.559 1.00 1.00 H new ATOM 0 HB2 CYS A 76 83.426 -0.583 8.301 1.00 1.00 H new ATOM 0 HB3 CYS A 76 82.114 -1.618 8.827 1.00 1.00 H new ATOM 0 HG CYS A 76 82.170 -1.649 5.979 1.00 1.00 H new ATOM 1120 N GLU A 77 83.774 1.543 9.940 1.00 1.00 N ATOM 1121 CA GLU A 77 84.740 1.957 10.997 1.00 1.00 C ATOM 1122 C GLU A 77 84.135 3.097 11.820 1.00 1.00 C ATOM 1123 O GLU A 77 84.326 3.182 13.016 1.00 1.00 O ATOM 1124 CB GLU A 77 86.040 2.430 10.342 1.00 1.00 C ATOM 1125 CG GLU A 77 87.151 2.486 11.392 1.00 1.00 C ATOM 1126 CD GLU A 77 87.618 1.066 11.718 1.00 1.00 C ATOM 1127 OE1 GLU A 77 88.106 0.402 10.817 1.00 1.00 O ATOM 1128 OE2 GLU A 77 87.481 0.666 12.862 1.00 1.00 O ATOM 0 H GLU A 77 84.028 1.812 8.990 1.00 1.00 H new ATOM 0 HA GLU A 77 84.952 1.111 11.651 1.00 1.00 H new ATOM 0 HB2 GLU A 77 86.321 1.752 9.536 1.00 1.00 H new ATOM 0 HB3 GLU A 77 85.897 3.414 9.896 1.00 1.00 H new ATOM 0 HG2 GLU A 77 87.987 3.079 11.021 1.00 1.00 H new ATOM 0 HG3 GLU A 77 86.788 2.977 12.295 1.00 1.00 H new ATOM 1135 N LEU A 78 83.405 3.974 11.184 1.00 1.00 N ATOM 1136 CA LEU A 78 82.782 5.111 11.921 1.00 1.00 C ATOM 1137 C LEU A 78 81.357 4.726 12.333 1.00 1.00 C ATOM 1138 O LEU A 78 81.095 4.435 13.483 1.00 1.00 O ATOM 1139 CB LEU A 78 82.748 6.341 11.008 1.00 1.00 C ATOM 1140 CG LEU A 78 84.116 7.025 11.023 1.00 1.00 C ATOM 1141 CD1 LEU A 78 85.170 6.075 10.452 1.00 1.00 C ATOM 1142 CD2 LEU A 78 84.059 8.294 10.169 1.00 1.00 C ATOM 0 H LEU A 78 83.213 3.951 10.182 1.00 1.00 H new ATOM 0 HA LEU A 78 83.363 5.340 12.814 1.00 1.00 H new ATOM 0 HB2 LEU A 78 82.488 6.046 9.991 1.00 1.00 H new ATOM 0 HB3 LEU A 78 81.978 7.036 11.344 1.00 1.00 H new ATOM 0 HG LEU A 78 84.380 7.286 12.048 1.00 1.00 H new ATOM 0 HD11 LEU A 78 86.144 6.563 10.463 1.00 1.00 H new ATOM 0 HD12 LEU A 78 85.211 5.170 11.058 1.00 1.00 H new ATOM 0 HD13 LEU A 78 84.907 5.813 9.427 1.00 1.00 H new ATOM 0 HD21 LEU A 78 85.033 8.783 10.178 1.00 1.00 H new ATOM 0 HD22 LEU A 78 83.795 8.032 9.145 1.00 1.00 H new ATOM 0 HD23 LEU A 78 83.309 8.972 10.575 1.00 1.00 H new