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 Set 1.1: A 74 ASN : amide:sc= -2.8! C(o=-4.9!,f=-22!) USER MOD Set 1.2: A 75 HIS : no HE2:sc= -2.06 K(o=-4.9,f=-9.5!) USER MOD Single : A 60 CYS SG : rot 38:sc= -1.59! USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.0361 USER MOD Single : A 68 CYS SG : rot -56:sc= -0.812! USER MOD Single : A 73 CYS SG : rot 73:sc= -1.11! USER MOD Single : A 76 CYS SG : rot -13:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 73.489 9.862 0.473 1.00 1.00 N ATOM 878 CA GLY A 59 73.525 10.038 -1.009 1.00 1.00 C ATOM 879 C GLY A 59 72.404 9.219 -1.650 1.00 1.00 C ATOM 880 O GLY A 59 71.241 9.551 -1.541 1.00 1.00 O ATOM 0 HA2 GLY A 59 73.410 11.092 -1.263 1.00 1.00 H new ATOM 0 HA3 GLY A 59 74.491 9.719 -1.400 1.00 1.00 H new ATOM 884 N CYS A 60 72.751 8.149 -2.319 1.00 1.00 N ATOM 885 CA CYS A 60 71.719 7.295 -2.978 1.00 1.00 C ATOM 886 C CYS A 60 70.611 8.177 -3.558 1.00 1.00 C ATOM 887 O CYS A 60 69.608 8.431 -2.921 1.00 1.00 O ATOM 888 CB CYS A 60 71.121 6.322 -1.957 1.00 1.00 C ATOM 889 SG CYS A 60 70.957 7.150 -0.356 1.00 1.00 S ATOM 0 H CYS A 60 73.712 7.829 -2.437 1.00 1.00 H new ATOM 0 HA CYS A 60 72.186 6.728 -3.783 1.00 1.00 H new ATOM 0 HB2 CYS A 60 70.147 5.973 -2.299 1.00 1.00 H new ATOM 0 HB3 CYS A 60 71.758 5.443 -1.860 1.00 1.00 H new ATOM 0 HG CYS A 60 70.585 8.382 -0.541 1.00 1.00 H new ATOM 894 N GLY A 61 70.784 8.644 -4.765 1.00 1.00 N ATOM 895 CA GLY A 61 69.743 9.506 -5.389 1.00 1.00 C ATOM 896 C GLY A 61 68.486 8.677 -5.655 1.00 1.00 C ATOM 897 O GLY A 61 67.559 8.667 -4.870 1.00 1.00 O ATOM 0 H GLY A 61 71.603 8.465 -5.346 1.00 1.00 H new ATOM 0 HA2 GLY A 61 69.507 10.343 -4.732 1.00 1.00 H new ATOM 0 HA3 GLY A 61 70.117 9.929 -6.322 1.00 1.00 H new ATOM 901 N THR A 62 68.445 7.979 -6.759 1.00 1.00 N ATOM 902 CA THR A 62 67.244 7.151 -7.075 1.00 1.00 C ATOM 903 C THR A 62 67.679 5.882 -7.813 1.00 1.00 C ATOM 904 O THR A 62 67.370 4.780 -7.407 1.00 1.00 O ATOM 905 CB THR A 62 66.277 7.956 -7.959 1.00 1.00 C ATOM 906 OG1 THR A 62 65.980 7.212 -9.132 1.00 1.00 O ATOM 907 CG2 THR A 62 66.925 9.286 -8.347 1.00 1.00 C ATOM 0 H THR A 62 69.190 7.946 -7.455 1.00 1.00 H new ATOM 0 HA THR A 62 66.740 6.877 -6.148 1.00 1.00 H new ATOM 0 HB THR A 62 65.357 8.150 -7.408 1.00 1.00 H new ATOM 0 HG1 THR A 62 65.362 7.723 -9.696 1.00 1.00 H new ATOM 0 HG21 THR A 62 66.239 9.856 -8.974 1.00 1.00 H new ATOM 0 HG22 THR A 62 67.153 9.856 -7.446 1.00 1.00 H new ATOM 0 HG23 THR A 62 67.846 9.095 -8.898 1.00 1.00 H new ATOM 915 N ASP A 63 68.392 6.028 -8.896 1.00 1.00 N ATOM 916 CA ASP A 63 68.842 4.831 -9.661 1.00 1.00 C ATOM 917 C ASP A 63 69.594 3.878 -8.731 1.00 1.00 C ATOM 918 O ASP A 63 69.412 2.678 -8.777 1.00 1.00 O ATOM 919 CB ASP A 63 69.768 5.272 -10.796 1.00 1.00 C ATOM 920 CG ASP A 63 70.078 4.075 -11.697 1.00 1.00 C ATOM 921 OD1 ASP A 63 70.112 2.968 -11.186 1.00 1.00 O ATOM 922 OD2 ASP A 63 70.277 4.286 -12.882 1.00 1.00 O ATOM 0 H ASP A 63 68.683 6.925 -9.284 1.00 1.00 H new ATOM 0 HA ASP A 63 67.973 4.319 -10.076 1.00 1.00 H new ATOM 0 HB2 ASP A 63 69.297 6.065 -11.377 1.00 1.00 H new ATOM 0 HB3 ASP A 63 70.692 5.682 -10.387 1.00 1.00 H new ATOM 927 N ILE A 64 70.441 4.402 -7.889 1.00 1.00 N ATOM 928 CA ILE A 64 71.210 3.528 -6.959 1.00 1.00 C ATOM 929 C ILE A 64 70.269 2.984 -5.880 1.00 1.00 C ATOM 930 O ILE A 64 70.202 1.795 -5.644 1.00 1.00 O ATOM 931 CB ILE A 64 72.359 4.343 -6.328 1.00 1.00 C ATOM 932 CG1 ILE A 64 72.477 3.990 -4.844 1.00 1.00 C ATOM 933 CG2 ILE A 64 72.066 5.837 -6.473 1.00 1.00 C ATOM 934 CD1 ILE A 64 73.787 4.552 -4.287 1.00 1.00 C ATOM 0 H ILE A 64 70.634 5.400 -7.805 1.00 1.00 H new ATOM 0 HA ILE A 64 71.638 2.685 -7.502 1.00 1.00 H new ATOM 0 HB ILE A 64 73.294 4.106 -6.836 1.00 1.00 H new ATOM 0 HG12 ILE A 64 71.630 4.400 -4.294 1.00 1.00 H new ATOM 0 HG13 ILE A 64 72.449 2.908 -4.713 1.00 1.00 H new ATOM 0 HG21 ILE A 64 72.878 6.412 -6.027 1.00 1.00 H new ATOM 0 HG22 ILE A 64 71.980 6.090 -7.530 1.00 1.00 H new ATOM 0 HG23 ILE A 64 71.131 6.075 -5.966 1.00 1.00 H new ATOM 0 HD11 ILE A 64 73.871 4.300 -3.230 1.00 1.00 H new ATOM 0 HD12 ILE A 64 74.628 4.121 -4.830 1.00 1.00 H new ATOM 0 HD13 ILE A 64 73.797 5.636 -4.404 1.00 1.00 H new ATOM 946 N THR A 65 69.552 3.850 -5.227 1.00 1.00 N ATOM 947 CA THR A 65 68.609 3.409 -4.153 1.00 1.00 C ATOM 948 C THR A 65 67.981 2.054 -4.510 1.00 1.00 C ATOM 949 O THR A 65 67.630 1.280 -3.641 1.00 1.00 O ATOM 950 CB THR A 65 67.501 4.453 -3.994 1.00 1.00 C ATOM 951 OG1 THR A 65 68.078 5.750 -3.954 1.00 1.00 O ATOM 952 CG2 THR A 65 66.734 4.193 -2.696 1.00 1.00 C ATOM 0 H THR A 65 69.575 4.857 -5.389 1.00 1.00 H new ATOM 0 HA THR A 65 69.163 3.305 -3.220 1.00 1.00 H new ATOM 0 HB THR A 65 66.814 4.386 -4.838 1.00 1.00 H new ATOM 0 HG1 THR A 65 67.370 6.420 -3.854 1.00 1.00 H new ATOM 0 HG21 THR A 65 65.945 4.937 -2.584 1.00 1.00 H new ATOM 0 HG22 THR A 65 66.292 3.197 -2.728 1.00 1.00 H new ATOM 0 HG23 THR A 65 67.418 4.259 -1.850 1.00 1.00 H new ATOM 960 N VAL A 66 67.838 1.759 -5.778 1.00 1.00 N ATOM 961 CA VAL A 66 67.235 0.451 -6.185 1.00 1.00 C ATOM 962 C VAL A 66 68.196 -0.287 -7.122 1.00 1.00 C ATOM 963 O VAL A 66 68.306 -1.496 -7.087 1.00 1.00 O ATOM 964 CB VAL A 66 65.909 0.702 -6.907 1.00 1.00 C ATOM 965 CG1 VAL A 66 64.829 1.058 -5.884 1.00 1.00 C ATOM 966 CG2 VAL A 66 66.078 1.861 -7.892 1.00 1.00 C ATOM 0 H VAL A 66 68.113 2.367 -6.550 1.00 1.00 H new ATOM 0 HA VAL A 66 67.056 -0.157 -5.298 1.00 1.00 H new ATOM 0 HB VAL A 66 65.614 -0.197 -7.448 1.00 1.00 H new ATOM 0 HG11 VAL A 66 63.885 1.237 -6.399 1.00 1.00 H new ATOM 0 HG12 VAL A 66 64.708 0.234 -5.181 1.00 1.00 H new ATOM 0 HG13 VAL A 66 65.123 1.957 -5.343 1.00 1.00 H new ATOM 0 HG21 VAL A 66 65.134 2.041 -8.407 1.00 1.00 H new ATOM 0 HG22 VAL A 66 66.373 2.759 -7.350 1.00 1.00 H new ATOM 0 HG23 VAL A 66 66.847 1.609 -8.622 1.00 1.00 H new ATOM 976 N ILE A 67 68.897 0.435 -7.955 1.00 1.00 N ATOM 977 CA ILE A 67 69.861 -0.211 -8.896 1.00 1.00 C ATOM 978 C ILE A 67 71.172 0.571 -8.865 1.00 1.00 C ATOM 979 O ILE A 67 71.331 1.565 -9.547 1.00 1.00 O ATOM 980 CB ILE A 67 69.288 -0.194 -10.313 1.00 1.00 C ATOM 981 CG1 ILE A 67 67.928 -0.896 -10.320 1.00 1.00 C ATOM 982 CG2 ILE A 67 70.243 -0.924 -11.259 1.00 1.00 C ATOM 983 CD1 ILE A 67 67.272 -0.724 -11.691 1.00 1.00 C ATOM 0 H ILE A 67 68.844 1.451 -8.025 1.00 1.00 H new ATOM 0 HA ILE A 67 70.036 -1.244 -8.597 1.00 1.00 H new ATOM 0 HB ILE A 67 69.168 0.837 -10.644 1.00 1.00 H new ATOM 0 HG12 ILE A 67 68.052 -1.955 -10.095 1.00 1.00 H new ATOM 0 HG13 ILE A 67 67.287 -0.478 -9.543 1.00 1.00 H new ATOM 0 HG21 ILE A 67 69.834 -0.912 -12.269 1.00 1.00 H new ATOM 0 HG22 ILE A 67 71.212 -0.425 -11.254 1.00 1.00 H new ATOM 0 HG23 ILE A 67 70.364 -1.956 -10.929 1.00 1.00 H new ATOM 0 HD11 ILE A 67 66.303 -1.224 -11.696 1.00 1.00 H new ATOM 0 HD12 ILE A 67 67.134 0.337 -11.898 1.00 1.00 H new ATOM 0 HD13 ILE A 67 67.911 -1.163 -12.458 1.00 1.00 H new ATOM 995 N CYS A 68 72.103 0.143 -8.058 1.00 1.00 N ATOM 996 CA CYS A 68 73.400 0.869 -7.948 1.00 1.00 C ATOM 997 C CYS A 68 74.488 0.107 -8.712 1.00 1.00 C ATOM 998 O CYS A 68 74.377 -1.080 -8.948 1.00 1.00 O ATOM 999 CB CYS A 68 73.779 0.987 -6.465 1.00 1.00 C ATOM 1000 SG CYS A 68 72.413 0.377 -5.446 1.00 1.00 S ATOM 0 H CYS A 68 72.021 -0.684 -7.466 1.00 1.00 H new ATOM 0 HA CYS A 68 73.305 1.865 -8.380 1.00 1.00 H new ATOM 0 HB2 CYS A 68 74.683 0.413 -6.262 1.00 1.00 H new ATOM 0 HB3 CYS A 68 73.998 2.025 -6.216 1.00 1.00 H new ATOM 0 HG CYS A 68 71.329 1.032 -5.737 1.00 1.00 H new ATOM 1005 N PRO A 69 75.530 0.798 -9.104 1.00 1.00 N ATOM 1006 CA PRO A 69 76.663 0.204 -9.866 1.00 1.00 C ATOM 1007 C PRO A 69 77.002 -1.219 -9.415 1.00 1.00 C ATOM 1008 O PRO A 69 77.414 -2.045 -10.203 1.00 1.00 O ATOM 1009 CB PRO A 69 77.817 1.157 -9.563 1.00 1.00 C ATOM 1010 CG PRO A 69 77.172 2.491 -9.366 1.00 1.00 C ATOM 1011 CD PRO A 69 75.748 2.233 -8.859 1.00 1.00 C ATOM 0 HA PRO A 69 76.435 0.105 -10.927 1.00 1.00 H new ATOM 0 HB2 PRO A 69 78.362 0.846 -8.672 1.00 1.00 H new ATOM 0 HB3 PRO A 69 78.534 1.182 -10.383 1.00 1.00 H new ATOM 0 HG2 PRO A 69 77.734 3.088 -8.648 1.00 1.00 H new ATOM 0 HG3 PRO A 69 77.152 3.051 -10.301 1.00 1.00 H new ATOM 0 HD2 PRO A 69 75.653 2.475 -7.800 1.00 1.00 H new ATOM 0 HD3 PRO A 69 75.019 2.843 -9.392 1.00 1.00 H new ATOM 1019 N TRP A 70 76.836 -1.511 -8.156 1.00 1.00 N ATOM 1020 CA TRP A 70 77.155 -2.881 -7.666 1.00 1.00 C ATOM 1021 C TRP A 70 76.290 -3.900 -8.413 1.00 1.00 C ATOM 1022 O TRP A 70 76.787 -4.828 -9.019 1.00 1.00 O ATOM 1023 CB TRP A 70 76.868 -2.959 -6.159 1.00 1.00 C ATOM 1024 CG TRP A 70 76.526 -4.366 -5.786 1.00 1.00 C ATOM 1025 CD1 TRP A 70 77.285 -5.450 -6.066 1.00 1.00 C ATOM 1026 CD2 TRP A 70 75.355 -4.859 -5.071 1.00 1.00 C ATOM 1027 NE1 TRP A 70 76.656 -6.577 -5.570 1.00 1.00 N ATOM 1028 CE2 TRP A 70 75.463 -6.266 -4.948 1.00 1.00 C ATOM 1029 CE3 TRP A 70 74.223 -4.231 -4.525 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 74.480 -7.021 -4.304 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 73.233 -4.986 -3.877 1.00 1.00 C ATOM 1032 CH2 TRP A 70 73.360 -6.377 -3.767 1.00 1.00 C ATOM 0 H TRP A 70 76.494 -0.863 -7.446 1.00 1.00 H new ATOM 0 HA TRP A 70 78.207 -3.103 -7.845 1.00 1.00 H new ATOM 0 HB2 TRP A 70 77.738 -2.624 -5.595 1.00 1.00 H new ATOM 0 HB3 TRP A 70 76.045 -2.293 -5.900 1.00 1.00 H new ATOM 0 HD1 TRP A 70 78.229 -5.437 -6.591 1.00 1.00 H new ATOM 0 HE1 TRP A 70 77.028 -7.523 -5.653 1.00 1.00 H new ATOM 0 HE3 TRP A 70 74.114 -3.159 -4.604 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 74.584 -8.093 -4.221 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 72.368 -4.492 -3.461 1.00 1.00 H new ATOM 0 HH2 TRP A 70 72.594 -6.952 -3.268 1.00 1.00 H new ATOM 1043 N GLU A 71 74.999 -3.735 -8.367 1.00 1.00 N ATOM 1044 CA GLU A 71 74.094 -4.692 -9.063 1.00 1.00 C ATOM 1045 C GLU A 71 74.513 -4.852 -10.527 1.00 1.00 C ATOM 1046 O GLU A 71 74.600 -5.950 -11.040 1.00 1.00 O ATOM 1047 CB GLU A 71 72.662 -4.156 -9.001 1.00 1.00 C ATOM 1048 CG GLU A 71 72.176 -4.163 -7.550 1.00 1.00 C ATOM 1049 CD GLU A 71 71.724 -5.574 -7.170 1.00 1.00 C ATOM 1050 OE1 GLU A 71 70.709 -6.010 -7.687 1.00 1.00 O ATOM 1051 OE2 GLU A 71 72.401 -6.195 -6.367 1.00 1.00 O ATOM 0 H GLU A 71 74.529 -2.975 -7.875 1.00 1.00 H new ATOM 0 HA GLU A 71 74.154 -5.664 -8.572 1.00 1.00 H new ATOM 0 HB2 GLU A 71 72.624 -3.144 -9.403 1.00 1.00 H new ATOM 0 HB3 GLU A 71 72.006 -4.770 -9.618 1.00 1.00 H new ATOM 0 HG2 GLU A 71 72.976 -3.835 -6.886 1.00 1.00 H new ATOM 0 HG3 GLU A 71 71.352 -3.460 -7.428 1.00 1.00 H new ATOM 1058 N ALA A 72 74.756 -3.767 -11.209 1.00 1.00 N ATOM 1059 CA ALA A 72 75.149 -3.857 -12.646 1.00 1.00 C ATOM 1060 C ALA A 72 76.616 -4.275 -12.780 1.00 1.00 C ATOM 1061 O ALA A 72 76.995 -4.939 -13.724 1.00 1.00 O ATOM 1062 CB ALA A 72 74.955 -2.492 -13.307 1.00 1.00 C ATOM 0 H ALA A 72 74.700 -2.820 -10.834 1.00 1.00 H new ATOM 0 HA ALA A 72 74.524 -4.605 -13.133 1.00 1.00 H new ATOM 0 HB1 ALA A 72 75.241 -2.552 -14.357 1.00 1.00 H new ATOM 0 HB2 ALA A 72 73.908 -2.197 -13.232 1.00 1.00 H new ATOM 0 HB3 ALA A 72 75.577 -1.752 -12.804 1.00 1.00 H new ATOM 1068 N CYS A 73 77.449 -3.882 -11.858 1.00 1.00 N ATOM 1069 CA CYS A 73 78.890 -4.249 -11.958 1.00 1.00 C ATOM 1070 C CYS A 73 79.077 -5.719 -11.577 1.00 1.00 C ATOM 1071 O CYS A 73 79.682 -6.484 -12.302 1.00 1.00 O ATOM 1072 CB CYS A 73 79.708 -3.368 -11.012 1.00 1.00 C ATOM 1073 SG CYS A 73 79.693 -1.661 -11.613 1.00 1.00 S ATOM 0 H CYS A 73 77.197 -3.325 -11.042 1.00 1.00 H new ATOM 0 HA CYS A 73 79.230 -4.097 -12.982 1.00 1.00 H new ATOM 0 HB2 CYS A 73 79.293 -3.414 -10.005 1.00 1.00 H new ATOM 0 HB3 CYS A 73 80.733 -3.735 -10.951 1.00 1.00 H new ATOM 0 HG CYS A 73 78.522 -1.138 -11.404 1.00 1.00 H new ATOM 1078 N ASN A 74 78.573 -6.122 -10.445 1.00 1.00 N ATOM 1079 CA ASN A 74 78.739 -7.544 -10.031 1.00 1.00 C ATOM 1080 C ASN A 74 77.876 -7.830 -8.800 1.00 1.00 C ATOM 1081 O ASN A 74 77.304 -6.937 -8.208 1.00 1.00 O ATOM 1082 CB ASN A 74 80.213 -7.800 -9.697 1.00 1.00 C ATOM 1083 CG ASN A 74 80.513 -9.295 -9.819 1.00 1.00 C ATOM 1084 OD1 ASN A 74 79.701 -10.122 -9.453 1.00 1.00 O ATOM 1085 ND2 ASN A 74 81.655 -9.680 -10.321 1.00 1.00 N ATOM 0 H ASN A 74 78.056 -5.533 -9.792 1.00 1.00 H new ATOM 0 HA ASN A 74 78.426 -8.199 -10.844 1.00 1.00 H new ATOM 0 HB2 ASN A 74 80.853 -7.234 -10.373 1.00 1.00 H new ATOM 0 HB3 ASN A 74 80.433 -7.456 -8.686 1.00 1.00 H new ATOM 0 HD21 ASN A 74 81.865 -10.674 -10.406 1.00 1.00 H new ATOM 0 HD22 ASN A 74 82.337 -8.986 -10.628 1.00 1.00 H new ATOM 1092 N HIS A 75 77.780 -9.071 -8.410 1.00 1.00 N ATOM 1093 CA HIS A 75 76.956 -9.419 -7.218 1.00 1.00 C ATOM 1094 C HIS A 75 77.819 -9.324 -5.958 1.00 1.00 C ATOM 1095 O HIS A 75 79.032 -9.359 -6.019 1.00 1.00 O ATOM 1096 CB HIS A 75 76.421 -10.845 -7.370 1.00 1.00 C ATOM 1097 CG HIS A 75 77.489 -11.722 -7.964 1.00 1.00 C ATOM 1098 ND1 HIS A 75 78.800 -11.699 -7.511 1.00 1.00 N ATOM 1099 CD2 HIS A 75 77.456 -12.652 -8.975 1.00 1.00 C ATOM 1100 CE1 HIS A 75 79.497 -12.589 -8.240 1.00 1.00 C ATOM 1101 NE2 HIS A 75 78.726 -13.195 -9.144 1.00 1.00 N ATOM 0 H HIS A 75 78.237 -9.861 -8.866 1.00 1.00 H new ATOM 0 HA HIS A 75 76.119 -8.725 -7.135 1.00 1.00 H new ATOM 0 HB2 HIS A 75 76.114 -11.235 -6.399 1.00 1.00 H new ATOM 0 HB3 HIS A 75 75.537 -10.847 -8.008 1.00 1.00 H new ATOM 0 HD1 HIS A 75 79.168 -11.114 -6.761 1.00 1.00 H new ATOM 0 HD2 HIS A 75 76.581 -12.920 -9.549 1.00 1.00 H new ATOM 0 HE1 HIS A 75 80.550 -12.788 -8.109 1.00 1.00 H new ATOM 1110 N CYS A 76 77.201 -9.202 -4.814 1.00 1.00 N ATOM 1111 CA CYS A 76 77.981 -9.103 -3.547 1.00 1.00 C ATOM 1112 C CYS A 76 77.177 -9.729 -2.407 1.00 1.00 C ATOM 1113 O CYS A 76 77.702 -10.024 -1.351 1.00 1.00 O ATOM 1114 CB CYS A 76 78.257 -7.631 -3.232 1.00 1.00 C ATOM 1115 SG CYS A 76 78.887 -7.481 -1.542 1.00 1.00 S ATOM 0 H CYS A 76 76.188 -9.167 -4.702 1.00 1.00 H new ATOM 0 HA CYS A 76 78.927 -9.633 -3.658 1.00 1.00 H new ATOM 0 HB2 CYS A 76 78.982 -7.227 -3.939 1.00 1.00 H new ATOM 0 HB3 CYS A 76 77.343 -7.047 -3.344 1.00 1.00 H new ATOM 0 HG CYS A 76 78.695 -8.599 -0.906 1.00 1.00 H new ATOM 1120 N GLU A 77 75.905 -9.938 -2.613 1.00 1.00 N ATOM 1121 CA GLU A 77 75.068 -10.550 -1.543 1.00 1.00 C ATOM 1122 C GLU A 77 75.488 -12.008 -1.346 1.00 1.00 C ATOM 1123 O GLU A 77 75.217 -12.610 -0.326 1.00 1.00 O ATOM 1124 CB GLU A 77 73.588 -10.480 -1.945 1.00 1.00 C ATOM 1125 CG GLU A 77 73.301 -11.513 -3.036 1.00 1.00 C ATOM 1126 CD GLU A 77 74.330 -11.370 -4.159 1.00 1.00 C ATOM 1127 OE1 GLU A 77 74.411 -10.294 -4.728 1.00 1.00 O ATOM 1128 OE2 GLU A 77 75.020 -12.339 -4.430 1.00 1.00 O ATOM 0 H GLU A 77 75.410 -9.711 -3.476 1.00 1.00 H new ATOM 0 HA GLU A 77 75.208 -10.005 -0.609 1.00 1.00 H new ATOM 0 HB2 GLU A 77 72.956 -10.668 -1.077 1.00 1.00 H new ATOM 0 HB3 GLU A 77 73.346 -9.480 -2.305 1.00 1.00 H new ATOM 0 HG2 GLU A 77 73.341 -12.519 -2.618 1.00 1.00 H new ATOM 0 HG3 GLU A 77 72.295 -11.371 -3.430 1.00 1.00 H new ATOM 1135 N LEU A 78 76.151 -12.579 -2.314 1.00 1.00 N ATOM 1136 CA LEU A 78 76.590 -13.996 -2.182 1.00 1.00 C ATOM 1137 C LEU A 78 77.413 -14.148 -0.902 1.00 1.00 C ATOM 1138 O LEU A 78 77.036 -14.855 0.012 1.00 1.00 O ATOM 1139 CB LEU A 78 77.446 -14.377 -3.398 1.00 1.00 C ATOM 1140 CG LEU A 78 77.373 -15.888 -3.626 1.00 1.00 C ATOM 1141 CD1 LEU A 78 77.727 -16.618 -2.329 1.00 1.00 C ATOM 1142 CD2 LEU A 78 75.954 -16.270 -4.053 1.00 1.00 C ATOM 0 H LEU A 78 76.407 -12.125 -3.191 1.00 1.00 H new ATOM 0 HA LEU A 78 75.720 -14.652 -2.134 1.00 1.00 H new ATOM 0 HB2 LEU A 78 77.093 -13.848 -4.283 1.00 1.00 H new ATOM 0 HB3 LEU A 78 78.480 -14.073 -3.236 1.00 1.00 H new ATOM 0 HG LEU A 78 78.078 -16.172 -4.407 1.00 1.00 H new ATOM 0 HD11 LEU A 78 77.675 -17.695 -2.492 1.00 1.00 H new ATOM 0 HD12 LEU A 78 78.737 -16.346 -2.022 1.00 1.00 H new ATOM 0 HD13 LEU A 78 77.022 -16.335 -1.548 1.00 1.00 H new ATOM 0 HD21 LEU A 78 75.900 -17.346 -4.216 1.00 1.00 H new ATOM 0 HD22 LEU A 78 75.250 -15.986 -3.271 1.00 1.00 H new ATOM 0 HD23 LEU A 78 75.700 -15.750 -4.977 1.00 1.00 H new