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= -0.826 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.0313 USER MOD Single : A 65 THR OG1 : rot 100:sc= -0.278! USER MOD Single : A 68 CYS SG : rot 180:sc= 0.21 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -1.61 K(o=-1.6,f=-3.4!) USER MOD Single : A 75 HIS : no HD1:sc= -0.0509 K(o=-0.051,f=-0.56) USER MOD Single : A 76 CYS SG : rot 45:sc= -0.896! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 79.004 11.654 -8.140 1.00 1.00 N ATOM 878 CA GLY A 59 77.728 11.754 -7.376 1.00 1.00 C ATOM 879 C GLY A 59 78.025 11.788 -5.876 1.00 1.00 C ATOM 880 O GLY A 59 78.720 10.941 -5.353 1.00 1.00 O ATOM 0 HA2 GLY A 59 77.187 12.654 -7.670 1.00 1.00 H new ATOM 0 HA3 GLY A 59 77.086 10.905 -7.610 1.00 1.00 H new ATOM 884 N CYS A 60 77.500 12.762 -5.181 1.00 1.00 N ATOM 885 CA CYS A 60 77.744 12.858 -3.713 1.00 1.00 C ATOM 886 C CYS A 60 79.221 13.168 -3.455 1.00 1.00 C ATOM 887 O CYS A 60 79.571 13.786 -2.469 1.00 1.00 O ATOM 888 CB CYS A 60 77.369 11.533 -3.045 1.00 1.00 C ATOM 889 SG CYS A 60 75.890 10.856 -3.838 1.00 1.00 S ATOM 0 H CYS A 60 76.910 13.498 -5.569 1.00 1.00 H new ATOM 0 HA CYS A 60 77.133 13.658 -3.296 1.00 1.00 H new ATOM 0 HB2 CYS A 60 78.194 10.826 -3.126 1.00 1.00 H new ATOM 0 HB3 CYS A 60 77.186 11.688 -1.982 1.00 1.00 H new ATOM 0 HG CYS A 60 75.572 9.729 -3.273 1.00 1.00 H new ATOM 894 N GLY A 61 80.091 12.750 -4.333 1.00 1.00 N ATOM 895 CA GLY A 61 81.541 13.030 -4.135 1.00 1.00 C ATOM 896 C GLY A 61 82.108 12.092 -3.068 1.00 1.00 C ATOM 897 O GLY A 61 81.654 12.071 -1.941 1.00 1.00 O ATOM 0 H GLY A 61 79.861 12.227 -5.178 1.00 1.00 H new ATOM 0 HA2 GLY A 61 82.078 12.895 -5.074 1.00 1.00 H new ATOM 0 HA3 GLY A 61 81.683 14.068 -3.833 1.00 1.00 H new ATOM 901 N THR A 62 83.099 11.317 -3.417 1.00 1.00 N ATOM 902 CA THR A 62 83.705 10.378 -2.429 1.00 1.00 C ATOM 903 C THR A 62 84.973 11.005 -1.845 1.00 1.00 C ATOM 904 O THR A 62 86.051 10.869 -2.390 1.00 1.00 O ATOM 905 CB THR A 62 84.062 9.064 -3.134 1.00 1.00 C ATOM 906 OG1 THR A 62 84.476 9.340 -4.464 1.00 1.00 O ATOM 907 CG2 THR A 62 82.838 8.146 -3.158 1.00 1.00 C ATOM 0 H THR A 62 83.517 11.294 -4.347 1.00 1.00 H new ATOM 0 HA THR A 62 82.995 10.180 -1.626 1.00 1.00 H new ATOM 0 HB THR A 62 84.872 8.571 -2.596 1.00 1.00 H new ATOM 0 HG1 THR A 62 84.706 8.501 -4.916 1.00 1.00 H new ATOM 0 HG21 THR A 62 83.093 7.212 -3.659 1.00 1.00 H new ATOM 0 HG22 THR A 62 82.522 7.935 -2.137 1.00 1.00 H new ATOM 0 HG23 THR A 62 82.026 8.636 -3.695 1.00 1.00 H new ATOM 915 N ASP A 63 84.857 11.686 -0.739 1.00 1.00 N ATOM 916 CA ASP A 63 86.061 12.313 -0.126 1.00 1.00 C ATOM 917 C ASP A 63 86.989 11.216 0.398 1.00 1.00 C ATOM 918 O ASP A 63 88.143 11.456 0.693 1.00 1.00 O ATOM 919 CB ASP A 63 85.636 13.219 1.033 1.00 1.00 C ATOM 920 CG ASP A 63 84.581 12.505 1.879 1.00 1.00 C ATOM 921 OD1 ASP A 63 84.493 11.292 1.782 1.00 1.00 O ATOM 922 OD2 ASP A 63 83.878 13.183 2.611 1.00 1.00 O ATOM 0 H ASP A 63 83.983 11.835 -0.234 1.00 1.00 H new ATOM 0 HA ASP A 63 86.583 12.908 -0.875 1.00 1.00 H new ATOM 0 HB2 ASP A 63 86.500 13.471 1.647 1.00 1.00 H new ATOM 0 HB3 ASP A 63 85.235 14.156 0.648 1.00 1.00 H new ATOM 927 N ILE A 64 86.492 10.011 0.512 1.00 1.00 N ATOM 928 CA ILE A 64 87.340 8.891 1.015 1.00 1.00 C ATOM 929 C ILE A 64 87.287 7.719 0.039 1.00 1.00 C ATOM 930 O ILE A 64 88.287 7.091 -0.242 1.00 1.00 O ATOM 931 CB ILE A 64 86.825 8.418 2.372 1.00 1.00 C ATOM 932 CG1 ILE A 64 87.037 9.522 3.410 1.00 1.00 C ATOM 933 CG2 ILE A 64 87.590 7.164 2.800 1.00 1.00 C ATOM 934 CD1 ILE A 64 88.525 9.868 3.492 1.00 1.00 C ATOM 0 H ILE A 64 85.533 9.755 0.278 1.00 1.00 H new ATOM 0 HA ILE A 64 88.365 9.248 1.111 1.00 1.00 H new ATOM 0 HB ILE A 64 85.762 8.187 2.297 1.00 1.00 H new ATOM 0 HG12 ILE A 64 86.462 10.407 3.138 1.00 1.00 H new ATOM 0 HG13 ILE A 64 86.675 9.194 4.384 1.00 1.00 H new ATOM 0 HG21 ILE A 64 87.222 6.826 3.769 1.00 1.00 H new ATOM 0 HG22 ILE A 64 87.441 6.377 2.061 1.00 1.00 H new ATOM 0 HG23 ILE A 64 88.653 7.394 2.875 1.00 1.00 H new ATOM 0 HD11 ILE A 64 88.675 10.654 4.232 1.00 1.00 H new ATOM 0 HD12 ILE A 64 89.089 8.982 3.784 1.00 1.00 H new ATOM 0 HD13 ILE A 64 88.872 10.214 2.519 1.00 1.00 H new ATOM 946 N THR A 65 86.121 7.403 -0.451 1.00 1.00 N ATOM 947 CA THR A 65 85.980 6.250 -1.384 1.00 1.00 C ATOM 948 C THR A 65 85.882 4.972 -0.555 1.00 1.00 C ATOM 949 O THR A 65 85.013 4.149 -0.760 1.00 1.00 O ATOM 950 CB THR A 65 87.189 6.173 -2.328 1.00 1.00 C ATOM 951 OG1 THR A 65 87.701 7.480 -2.546 1.00 1.00 O ATOM 952 CG2 THR A 65 86.759 5.562 -3.663 1.00 1.00 C ATOM 0 H THR A 65 85.253 7.898 -0.244 1.00 1.00 H new ATOM 0 HA THR A 65 85.084 6.374 -1.992 1.00 1.00 H new ATOM 0 HB THR A 65 87.962 5.550 -1.879 1.00 1.00 H new ATOM 0 HG1 THR A 65 88.482 7.625 -1.972 1.00 1.00 H new ATOM 0 HG21 THR A 65 87.618 5.508 -4.332 1.00 1.00 H new ATOM 0 HG22 THR A 65 86.367 4.559 -3.495 1.00 1.00 H new ATOM 0 HG23 THR A 65 85.986 6.183 -4.115 1.00 1.00 H new ATOM 960 N VAL A 66 86.758 4.814 0.396 1.00 1.00 N ATOM 961 CA VAL A 66 86.709 3.606 1.260 1.00 1.00 C ATOM 962 C VAL A 66 85.680 3.844 2.366 1.00 1.00 C ATOM 963 O VAL A 66 84.653 3.197 2.422 1.00 1.00 O ATOM 964 CB VAL A 66 88.090 3.364 1.880 1.00 1.00 C ATOM 965 CG1 VAL A 66 88.239 1.884 2.236 1.00 1.00 C ATOM 966 CG2 VAL A 66 89.175 3.757 0.875 1.00 1.00 C ATOM 0 H VAL A 66 87.507 5.472 0.612 1.00 1.00 H new ATOM 0 HA VAL A 66 86.428 2.733 0.672 1.00 1.00 H new ATOM 0 HB VAL A 66 88.193 3.966 2.783 1.00 1.00 H new ATOM 0 HG11 VAL A 66 89.221 1.713 2.677 1.00 1.00 H new ATOM 0 HG12 VAL A 66 87.466 1.602 2.951 1.00 1.00 H new ATOM 0 HG13 VAL A 66 88.136 1.281 1.334 1.00 1.00 H new ATOM 0 HG21 VAL A 66 90.158 3.585 1.315 1.00 1.00 H new ATOM 0 HG22 VAL A 66 89.071 3.154 -0.027 1.00 1.00 H new ATOM 0 HG23 VAL A 66 89.071 4.812 0.621 1.00 1.00 H new ATOM 976 N ILE A 67 85.946 4.779 3.243 1.00 1.00 N ATOM 977 CA ILE A 67 84.985 5.075 4.343 1.00 1.00 C ATOM 978 C ILE A 67 84.809 6.593 4.498 1.00 1.00 C ATOM 979 O ILE A 67 85.519 7.238 5.245 1.00 1.00 O ATOM 980 CB ILE A 67 85.515 4.491 5.654 1.00 1.00 C ATOM 981 CG1 ILE A 67 85.529 2.964 5.562 1.00 1.00 C ATOM 982 CG2 ILE A 67 84.609 4.922 6.809 1.00 1.00 C ATOM 983 CD1 ILE A 67 86.277 2.386 6.765 1.00 1.00 C ATOM 0 H ILE A 67 86.791 5.351 3.242 1.00 1.00 H new ATOM 0 HA ILE A 67 84.021 4.627 4.101 1.00 1.00 H new ATOM 0 HB ILE A 67 86.527 4.855 5.830 1.00 1.00 H new ATOM 0 HG12 ILE A 67 84.509 2.581 5.537 1.00 1.00 H new ATOM 0 HG13 ILE A 67 86.010 2.649 4.636 1.00 1.00 H new ATOM 0 HG21 ILE A 67 84.987 4.506 7.743 1.00 1.00 H new ATOM 0 HG22 ILE A 67 84.597 6.010 6.875 1.00 1.00 H new ATOM 0 HG23 ILE A 67 83.597 4.558 6.633 1.00 1.00 H new ATOM 0 HD11 ILE A 67 86.287 1.298 6.699 1.00 1.00 H new ATOM 0 HD12 ILE A 67 87.301 2.758 6.770 1.00 1.00 H new ATOM 0 HD13 ILE A 67 85.777 2.689 7.685 1.00 1.00 H new ATOM 995 N CYS A 68 83.860 7.164 3.808 1.00 1.00 N ATOM 996 CA CYS A 68 83.621 8.630 3.921 1.00 1.00 C ATOM 997 C CYS A 68 83.176 8.964 5.350 1.00 1.00 C ATOM 998 O CYS A 68 82.606 8.140 6.037 1.00 1.00 O ATOM 999 CB CYS A 68 82.526 9.040 2.928 1.00 1.00 C ATOM 1000 SG CYS A 68 82.587 7.954 1.481 1.00 1.00 S ATOM 0 H CYS A 68 83.236 6.674 3.167 1.00 1.00 H new ATOM 0 HA CYS A 68 84.539 9.173 3.694 1.00 1.00 H new ATOM 0 HB2 CYS A 68 81.547 8.976 3.403 1.00 1.00 H new ATOM 0 HB3 CYS A 68 82.666 10.077 2.624 1.00 1.00 H new ATOM 0 HG CYS A 68 81.658 8.299 0.640 1.00 1.00 H new ATOM 1005 N PRO A 69 83.454 10.162 5.805 1.00 1.00 N ATOM 1006 CA PRO A 69 83.096 10.606 7.189 1.00 1.00 C ATOM 1007 C PRO A 69 81.593 10.514 7.483 1.00 1.00 C ATOM 1008 O PRO A 69 81.184 9.967 8.487 1.00 1.00 O ATOM 1009 CB PRO A 69 83.571 12.069 7.254 1.00 1.00 C ATOM 1010 CG PRO A 69 83.791 12.491 5.838 1.00 1.00 C ATOM 1011 CD PRO A 69 84.134 11.225 5.052 1.00 1.00 C ATOM 0 HA PRO A 69 83.563 9.964 7.936 1.00 1.00 H new ATOM 0 HB2 PRO A 69 82.826 12.700 7.739 1.00 1.00 H new ATOM 0 HB3 PRO A 69 84.489 12.156 7.835 1.00 1.00 H new ATOM 0 HG2 PRO A 69 82.899 12.968 5.433 1.00 1.00 H new ATOM 0 HG3 PRO A 69 84.600 13.219 5.772 1.00 1.00 H new ATOM 0 HD2 PRO A 69 83.776 11.281 4.024 1.00 1.00 H new ATOM 0 HD3 PRO A 69 85.210 11.060 5.006 1.00 1.00 H new ATOM 1019 N TRP A 70 80.769 11.054 6.629 1.00 1.00 N ATOM 1020 CA TRP A 70 79.301 11.001 6.882 1.00 1.00 C ATOM 1021 C TRP A 70 78.829 9.541 6.863 1.00 1.00 C ATOM 1022 O TRP A 70 77.683 9.246 7.135 1.00 1.00 O ATOM 1023 CB TRP A 70 78.574 11.843 5.814 1.00 1.00 C ATOM 1024 CG TRP A 70 77.731 10.955 4.956 1.00 1.00 C ATOM 1025 CD1 TRP A 70 76.542 10.424 5.320 1.00 1.00 C ATOM 1026 CD2 TRP A 70 77.990 10.487 3.600 1.00 1.00 C ATOM 1027 NE1 TRP A 70 76.054 9.660 4.277 1.00 1.00 N ATOM 1028 CE2 TRP A 70 76.910 9.666 3.194 1.00 1.00 C ATOM 1029 CE3 TRP A 70 79.045 10.691 2.693 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 76.879 9.070 1.930 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 79.017 10.094 1.424 1.00 1.00 C ATOM 1032 CH2 TRP A 70 77.938 9.285 1.043 1.00 1.00 C ATOM 0 H TRP A 70 81.047 11.528 5.770 1.00 1.00 H new ATOM 0 HA TRP A 70 79.070 11.416 7.863 1.00 1.00 H new ATOM 0 HB2 TRP A 70 77.951 12.597 6.295 1.00 1.00 H new ATOM 0 HB3 TRP A 70 79.301 12.374 5.200 1.00 1.00 H new ATOM 0 HD1 TRP A 70 76.053 10.573 6.271 1.00 1.00 H new ATOM 0 HE1 TRP A 70 75.169 9.153 4.304 1.00 1.00 H new ATOM 0 HE3 TRP A 70 79.883 11.312 2.975 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 76.044 8.449 1.641 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 79.833 10.259 0.736 1.00 1.00 H new ATOM 0 HH2 TRP A 70 77.925 8.828 0.065 1.00 1.00 H new ATOM 1043 N GLU A 71 79.712 8.626 6.557 1.00 1.00 N ATOM 1044 CA GLU A 71 79.325 7.183 6.529 1.00 1.00 C ATOM 1045 C GLU A 71 79.896 6.485 7.770 1.00 1.00 C ATOM 1046 O GLU A 71 79.516 5.381 8.107 1.00 1.00 O ATOM 1047 CB GLU A 71 79.874 6.544 5.235 1.00 1.00 C ATOM 1048 CG GLU A 71 81.040 5.612 5.568 1.00 1.00 C ATOM 1049 CD GLU A 71 80.497 4.279 6.088 1.00 1.00 C ATOM 1050 OE1 GLU A 71 79.286 4.135 6.137 1.00 1.00 O ATOM 1051 OE2 GLU A 71 81.300 3.426 6.428 1.00 1.00 O ATOM 0 H GLU A 71 80.687 8.816 6.325 1.00 1.00 H new ATOM 0 HA GLU A 71 78.240 7.077 6.540 1.00 1.00 H new ATOM 0 HB2 GLU A 71 79.084 5.987 4.731 1.00 1.00 H new ATOM 0 HB3 GLU A 71 80.204 7.322 4.547 1.00 1.00 H new ATOM 0 HG2 GLU A 71 81.651 5.446 4.681 1.00 1.00 H new ATOM 0 HG3 GLU A 71 81.684 6.072 6.318 1.00 1.00 H new ATOM 1058 N ALA A 72 80.813 7.122 8.446 1.00 1.00 N ATOM 1059 CA ALA A 72 81.423 6.500 9.657 1.00 1.00 C ATOM 1060 C ALA A 72 80.376 6.337 10.762 1.00 1.00 C ATOM 1061 O ALA A 72 80.688 6.422 11.933 1.00 1.00 O ATOM 1062 CB ALA A 72 82.558 7.391 10.166 1.00 1.00 C ATOM 0 H ALA A 72 81.167 8.049 8.211 1.00 1.00 H new ATOM 0 HA ALA A 72 81.810 5.517 9.390 1.00 1.00 H new ATOM 0 HB1 ALA A 72 83.006 6.939 11.051 1.00 1.00 H new ATOM 0 HB2 ALA A 72 83.315 7.495 9.389 1.00 1.00 H new ATOM 0 HB3 ALA A 72 82.162 8.374 10.421 1.00 1.00 H new ATOM 1068 N CYS A 73 79.142 6.092 10.413 1.00 1.00 N ATOM 1069 CA CYS A 73 78.105 5.913 11.467 1.00 1.00 C ATOM 1070 C CYS A 73 78.611 4.901 12.496 1.00 1.00 C ATOM 1071 O CYS A 73 78.210 4.911 13.643 1.00 1.00 O ATOM 1072 CB CYS A 73 76.812 5.395 10.832 1.00 1.00 C ATOM 1073 SG CYS A 73 76.032 6.723 9.881 1.00 1.00 S ATOM 0 H CYS A 73 78.810 6.009 9.452 1.00 1.00 H new ATOM 0 HA CYS A 73 77.907 6.867 11.955 1.00 1.00 H new ATOM 0 HB2 CYS A 73 77.028 4.547 10.183 1.00 1.00 H new ATOM 0 HB3 CYS A 73 76.132 5.039 11.606 1.00 1.00 H new ATOM 0 HG CYS A 73 74.935 6.283 9.340 1.00 1.00 H new ATOM 1078 N ASN A 74 79.495 4.034 12.084 1.00 1.00 N ATOM 1079 CA ASN A 74 80.052 3.010 13.014 1.00 1.00 C ATOM 1080 C ASN A 74 81.040 2.136 12.242 1.00 1.00 C ATOM 1081 O ASN A 74 80.956 2.020 11.035 1.00 1.00 O ATOM 1082 CB ASN A 74 78.920 2.131 13.552 1.00 1.00 C ATOM 1083 CG ASN A 74 78.083 1.606 12.384 1.00 1.00 C ATOM 1084 OD1 ASN A 74 78.616 1.237 11.357 1.00 1.00 O ATOM 1085 ND2 ASN A 74 76.784 1.557 12.498 1.00 1.00 N ATOM 0 H ASN A 74 79.859 3.991 11.132 1.00 1.00 H new ATOM 0 HA ASN A 74 80.552 3.503 13.848 1.00 1.00 H new ATOM 0 HB2 ASN A 74 79.332 1.298 14.122 1.00 1.00 H new ATOM 0 HB3 ASN A 74 78.293 2.705 14.234 1.00 1.00 H new ATOM 0 HD21 ASN A 74 76.217 1.209 11.725 1.00 1.00 H new ATOM 0 HD22 ASN A 74 76.336 1.867 13.360 1.00 1.00 H new ATOM 1092 N HIS A 75 81.971 1.510 12.913 1.00 1.00 N ATOM 1093 CA HIS A 75 82.940 0.643 12.182 1.00 1.00 C ATOM 1094 C HIS A 75 82.150 -0.251 11.224 1.00 1.00 C ATOM 1095 O HIS A 75 82.433 -0.315 10.045 1.00 1.00 O ATOM 1096 CB HIS A 75 83.728 -0.219 13.179 1.00 1.00 C ATOM 1097 CG HIS A 75 85.108 -0.477 12.639 1.00 1.00 C ATOM 1098 ND1 HIS A 75 85.365 -0.562 11.278 1.00 1.00 N ATOM 1099 CD2 HIS A 75 86.316 -0.672 13.263 1.00 1.00 C ATOM 1100 CE1 HIS A 75 86.680 -0.798 11.127 1.00 1.00 C ATOM 1101 NE2 HIS A 75 87.304 -0.874 12.304 1.00 1.00 N ATOM 0 H HIS A 75 82.102 1.560 13.923 1.00 1.00 H new ATOM 0 HA HIS A 75 83.649 1.256 11.625 1.00 1.00 H new ATOM 0 HB2 HIS A 75 83.792 0.287 14.142 1.00 1.00 H new ATOM 0 HB3 HIS A 75 83.210 -1.163 13.348 1.00 1.00 H new ATOM 0 HD2 HIS A 75 86.474 -0.669 14.331 1.00 1.00 H new ATOM 0 HE1 HIS A 75 87.170 -0.912 10.172 1.00 1.00 H new ATOM 0 HE2 HIS A 75 88.296 -1.044 12.467 1.00 1.00 H new ATOM 1110 N CYS A 76 81.144 -0.919 11.726 1.00 1.00 N ATOM 1111 CA CYS A 76 80.306 -1.791 10.854 1.00 1.00 C ATOM 1112 C CYS A 76 79.162 -2.384 11.682 1.00 1.00 C ATOM 1113 O CYS A 76 79.344 -3.325 12.428 1.00 1.00 O ATOM 1114 CB CYS A 76 81.160 -2.923 10.272 1.00 1.00 C ATOM 1115 SG CYS A 76 81.834 -2.410 8.672 1.00 1.00 S ATOM 0 H CYS A 76 80.867 -0.897 12.707 1.00 1.00 H new ATOM 0 HA CYS A 76 79.898 -1.198 10.036 1.00 1.00 H new ATOM 0 HB2 CYS A 76 81.971 -3.171 10.957 1.00 1.00 H new ATOM 0 HB3 CYS A 76 80.557 -3.823 10.153 1.00 1.00 H new ATOM 0 HG CYS A 76 82.296 -1.198 8.764 1.00 1.00 H new ATOM 1120 N GLU A 77 77.984 -1.835 11.554 1.00 1.00 N ATOM 1121 CA GLU A 77 76.824 -2.359 12.331 1.00 1.00 C ATOM 1122 C GLU A 77 76.707 -3.872 12.122 1.00 1.00 C ATOM 1123 O GLU A 77 77.221 -4.417 11.166 1.00 1.00 O ATOM 1124 CB GLU A 77 75.538 -1.669 11.860 1.00 1.00 C ATOM 1125 CG GLU A 77 75.585 -1.476 10.343 1.00 1.00 C ATOM 1126 CD GLU A 77 75.776 -2.832 9.661 1.00 1.00 C ATOM 1127 OE1 GLU A 77 74.844 -3.619 9.679 1.00 1.00 O ATOM 1128 OE2 GLU A 77 76.852 -3.060 9.133 1.00 1.00 O ATOM 0 H GLU A 77 77.775 -1.045 10.944 1.00 1.00 H new ATOM 0 HA GLU A 77 76.975 -2.154 13.391 1.00 1.00 H new ATOM 0 HB2 GLU A 77 74.670 -2.269 12.134 1.00 1.00 H new ATOM 0 HB3 GLU A 77 75.428 -0.705 12.356 1.00 1.00 H new ATOM 0 HG2 GLU A 77 74.663 -1.010 9.996 1.00 1.00 H new ATOM 0 HG3 GLU A 77 76.401 -0.805 10.076 1.00 1.00 H new ATOM 1135 N LEU A 78 76.035 -4.553 13.013 1.00 1.00 N ATOM 1136 CA LEU A 78 75.884 -6.030 12.875 1.00 1.00 C ATOM 1137 C LEU A 78 77.238 -6.645 12.494 1.00 1.00 C ATOM 1138 O LEU A 78 78.238 -6.402 13.141 1.00 1.00 O ATOM 1139 CB LEU A 78 74.834 -6.340 11.798 1.00 1.00 C ATOM 1140 CG LEU A 78 73.435 -6.249 12.411 1.00 1.00 C ATOM 1141 CD1 LEU A 78 73.143 -4.800 12.804 1.00 1.00 C ATOM 1142 CD2 LEU A 78 72.400 -6.716 11.386 1.00 1.00 C ATOM 0 H LEU A 78 75.583 -4.148 13.833 1.00 1.00 H new ATOM 0 HA LEU A 78 75.553 -6.458 13.821 1.00 1.00 H new ATOM 0 HB2 LEU A 78 74.927 -5.636 10.971 1.00 1.00 H new ATOM 0 HB3 LEU A 78 75.000 -7.337 11.389 1.00 1.00 H new ATOM 0 HG LEU A 78 73.384 -6.883 13.296 1.00 1.00 H new ATOM 0 HD11 LEU A 78 72.146 -4.735 13.241 1.00 1.00 H new ATOM 0 HD12 LEU A 78 73.881 -4.465 13.533 1.00 1.00 H new ATOM 0 HD13 LEU A 78 73.193 -4.166 11.919 1.00 1.00 H new ATOM 0 HD21 LEU A 78 71.403 -6.652 11.821 1.00 1.00 H new ATOM 0 HD22 LEU A 78 72.452 -6.081 10.502 1.00 1.00 H new ATOM 0 HD23 LEU A 78 72.607 -7.748 11.104 1.00 1.00 H new