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= -0.0174 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.0437 USER MOD Single : A 65 THR OG1 : rot -54:sc= 1.06 USER MOD Single : A 68 CYS SG : rot 180:sc= -2.26! USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 75 HIS : no HD1:sc= -0.174 K(o=-0.17,f=-0.99) USER MOD Single : A 76 CYS SG : rot 5:sc= 0.388 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 85.150 4.502 -0.620 1.00 1.00 N ATOM 878 CA GLY A 59 84.722 5.078 -1.926 1.00 1.00 C ATOM 879 C GLY A 59 83.620 4.210 -2.536 1.00 1.00 C ATOM 880 O GLY A 59 82.485 4.241 -2.106 1.00 1.00 O ATOM 0 HA2 GLY A 59 84.360 6.096 -1.784 1.00 1.00 H new ATOM 0 HA3 GLY A 59 85.572 5.134 -2.606 1.00 1.00 H new ATOM 884 N CYS A 60 83.953 3.437 -3.537 1.00 1.00 N ATOM 885 CA CYS A 60 82.939 2.559 -4.189 1.00 1.00 C ATOM 886 C CYS A 60 81.783 3.409 -4.723 1.00 1.00 C ATOM 887 O CYS A 60 81.267 4.274 -4.043 1.00 1.00 O ATOM 888 CB CYS A 60 82.402 1.548 -3.173 1.00 1.00 C ATOM 889 SG CYS A 60 80.985 0.674 -3.883 1.00 1.00 S ATOM 0 H CYS A 60 84.891 3.377 -3.933 1.00 1.00 H new ATOM 0 HA CYS A 60 83.408 2.027 -5.017 1.00 1.00 H new ATOM 0 HB2 CYS A 60 83.183 0.837 -2.903 1.00 1.00 H new ATOM 0 HB3 CYS A 60 82.106 2.059 -2.257 1.00 1.00 H new ATOM 0 HG CYS A 60 80.530 -0.186 -3.021 1.00 1.00 H new ATOM 894 N GLY A 61 81.371 3.163 -5.937 1.00 1.00 N ATOM 895 CA GLY A 61 80.245 3.947 -6.523 1.00 1.00 C ATOM 896 C GLY A 61 79.473 3.062 -7.497 1.00 1.00 C ATOM 897 O GLY A 61 78.260 3.096 -7.559 1.00 1.00 O ATOM 0 H GLY A 61 81.767 2.451 -6.551 1.00 1.00 H new ATOM 0 HA2 GLY A 61 79.583 4.303 -5.733 1.00 1.00 H new ATOM 0 HA3 GLY A 61 80.628 4.828 -7.038 1.00 1.00 H new ATOM 901 N THR A 62 80.169 2.265 -8.259 1.00 1.00 N ATOM 902 CA THR A 62 79.483 1.376 -9.227 1.00 1.00 C ATOM 903 C THR A 62 78.563 0.425 -8.461 1.00 1.00 C ATOM 904 O THR A 62 78.971 -0.236 -7.528 1.00 1.00 O ATOM 905 CB THR A 62 80.529 0.573 -10.017 1.00 1.00 C ATOM 906 OG1 THR A 62 81.831 0.936 -9.580 1.00 1.00 O ATOM 907 CG2 THR A 62 80.387 0.876 -11.510 1.00 1.00 C ATOM 0 H THR A 62 81.186 2.194 -8.250 1.00 1.00 H new ATOM 0 HA THR A 62 78.893 1.970 -9.925 1.00 1.00 H new ATOM 0 HB THR A 62 80.373 -0.492 -9.849 1.00 1.00 H new ATOM 0 HG1 THR A 62 82.499 0.424 -10.082 1.00 1.00 H new ATOM 0 HG21 THR A 62 81.129 0.306 -12.069 1.00 1.00 H new ATOM 0 HG22 THR A 62 79.388 0.597 -11.844 1.00 1.00 H new ATOM 0 HG23 THR A 62 80.543 1.941 -11.682 1.00 1.00 H new ATOM 915 N ASP A 63 77.325 0.363 -8.852 1.00 1.00 N ATOM 916 CA ASP A 63 76.354 -0.536 -8.159 1.00 1.00 C ATOM 917 C ASP A 63 76.890 -1.974 -8.132 1.00 1.00 C ATOM 918 O ASP A 63 76.197 -2.895 -7.748 1.00 1.00 O ATOM 919 CB ASP A 63 75.017 -0.507 -8.902 1.00 1.00 C ATOM 920 CG ASP A 63 75.262 -0.682 -10.402 1.00 1.00 C ATOM 921 OD1 ASP A 63 75.634 -1.775 -10.797 1.00 1.00 O ATOM 922 OD2 ASP A 63 75.074 0.279 -11.129 1.00 1.00 O ATOM 0 H ASP A 63 76.936 0.899 -9.628 1.00 1.00 H new ATOM 0 HA ASP A 63 76.216 -0.189 -7.135 1.00 1.00 H new ATOM 0 HB2 ASP A 63 74.367 -1.301 -8.534 1.00 1.00 H new ATOM 0 HB3 ASP A 63 74.505 0.437 -8.714 1.00 1.00 H new ATOM 927 N ILE A 64 78.118 -2.176 -8.528 1.00 1.00 N ATOM 928 CA ILE A 64 78.695 -3.549 -8.513 1.00 1.00 C ATOM 929 C ILE A 64 80.209 -3.451 -8.378 1.00 1.00 C ATOM 930 O ILE A 64 80.902 -4.446 -8.432 1.00 1.00 O ATOM 931 CB ILE A 64 78.359 -4.272 -9.821 1.00 1.00 C ATOM 932 CG1 ILE A 64 78.760 -5.744 -9.706 1.00 1.00 C ATOM 933 CG2 ILE A 64 79.127 -3.624 -10.975 1.00 1.00 C ATOM 934 CD1 ILE A 64 78.003 -6.564 -10.753 1.00 1.00 C ATOM 0 H ILE A 64 78.747 -1.446 -8.862 1.00 1.00 H new ATOM 0 HA ILE A 64 78.276 -4.105 -7.674 1.00 1.00 H new ATOM 0 HB ILE A 64 77.288 -4.199 -10.011 1.00 1.00 H new ATOM 0 HG12 ILE A 64 79.835 -5.851 -9.852 1.00 1.00 H new ATOM 0 HG13 ILE A 64 78.536 -6.116 -8.706 1.00 1.00 H new ATOM 0 HG21 ILE A 64 78.888 -4.139 -11.906 1.00 1.00 H new ATOM 0 HG22 ILE A 64 78.843 -2.575 -11.057 1.00 1.00 H new ATOM 0 HG23 ILE A 64 80.198 -3.696 -10.785 1.00 1.00 H new ATOM 0 HD11 ILE A 64 78.289 -7.613 -10.671 1.00 1.00 H new ATOM 0 HD12 ILE A 64 76.930 -6.466 -10.586 1.00 1.00 H new ATOM 0 HD13 ILE A 64 78.250 -6.198 -11.750 1.00 1.00 H new ATOM 946 N THR A 65 80.733 -2.257 -8.227 1.00 1.00 N ATOM 947 CA THR A 65 82.214 -2.104 -8.121 1.00 1.00 C ATOM 948 C THR A 65 82.848 -3.206 -8.962 1.00 1.00 C ATOM 949 O THR A 65 83.783 -3.865 -8.556 1.00 1.00 O ATOM 950 CB THR A 65 82.660 -2.230 -6.659 1.00 1.00 C ATOM 951 OG1 THR A 65 84.079 -2.215 -6.596 1.00 1.00 O ATOM 952 CG2 THR A 65 82.135 -3.542 -6.074 1.00 1.00 C ATOM 0 H THR A 65 80.200 -1.389 -8.173 1.00 1.00 H new ATOM 0 HA THR A 65 82.523 -1.122 -8.479 1.00 1.00 H new ATOM 0 HB THR A 65 82.261 -1.394 -6.084 1.00 1.00 H new ATOM 0 HG1 THR A 65 84.440 -2.912 -7.183 1.00 1.00 H new ATOM 0 HG21 THR A 65 82.453 -3.630 -5.035 1.00 1.00 H new ATOM 0 HG22 THR A 65 81.046 -3.552 -6.123 1.00 1.00 H new ATOM 0 HG23 THR A 65 82.531 -4.380 -6.647 1.00 1.00 H new ATOM 960 N VAL A 66 82.289 -3.433 -10.123 1.00 1.00 N ATOM 961 CA VAL A 66 82.783 -4.517 -11.009 1.00 1.00 C ATOM 962 C VAL A 66 82.318 -5.849 -10.414 1.00 1.00 C ATOM 963 O VAL A 66 81.700 -6.659 -11.076 1.00 1.00 O ATOM 964 CB VAL A 66 84.318 -4.481 -11.097 1.00 1.00 C ATOM 965 CG1 VAL A 66 84.772 -5.158 -12.392 1.00 1.00 C ATOM 966 CG2 VAL A 66 84.794 -3.027 -11.090 1.00 1.00 C ATOM 0 H VAL A 66 81.501 -2.903 -10.495 1.00 1.00 H new ATOM 0 HA VAL A 66 82.390 -4.391 -12.018 1.00 1.00 H new ATOM 0 HB VAL A 66 84.743 -5.008 -10.243 1.00 1.00 H new ATOM 0 HG11 VAL A 66 85.860 -5.132 -12.454 1.00 1.00 H new ATOM 0 HG12 VAL A 66 84.433 -6.194 -12.399 1.00 1.00 H new ATOM 0 HG13 VAL A 66 84.347 -4.631 -13.246 1.00 1.00 H new ATOM 0 HG21 VAL A 66 85.882 -3.000 -11.152 1.00 1.00 H new ATOM 0 HG22 VAL A 66 84.368 -2.501 -11.944 1.00 1.00 H new ATOM 0 HG23 VAL A 66 84.471 -2.543 -10.168 1.00 1.00 H new ATOM 976 N ILE A 67 82.594 -6.060 -9.155 1.00 1.00 N ATOM 977 CA ILE A 67 82.160 -7.314 -8.474 1.00 1.00 C ATOM 978 C ILE A 67 81.691 -6.979 -7.052 1.00 1.00 C ATOM 979 O ILE A 67 82.481 -6.963 -6.129 1.00 1.00 O ATOM 980 CB ILE A 67 83.331 -8.298 -8.407 1.00 1.00 C ATOM 981 CG1 ILE A 67 83.699 -8.747 -9.823 1.00 1.00 C ATOM 982 CG2 ILE A 67 82.928 -9.517 -7.575 1.00 1.00 C ATOM 983 CD1 ILE A 67 84.971 -9.597 -9.775 1.00 1.00 C ATOM 0 H ILE A 67 83.108 -5.408 -8.562 1.00 1.00 H new ATOM 0 HA ILE A 67 81.342 -7.768 -9.034 1.00 1.00 H new ATOM 0 HB ILE A 67 84.189 -7.811 -7.944 1.00 1.00 H new ATOM 0 HG12 ILE A 67 82.881 -9.322 -10.258 1.00 1.00 H new ATOM 0 HG13 ILE A 67 83.853 -7.878 -10.463 1.00 1.00 H new ATOM 0 HG21 ILE A 67 83.762 -10.217 -7.528 1.00 1.00 H new ATOM 0 HG22 ILE A 67 82.664 -9.198 -6.567 1.00 1.00 H new ATOM 0 HG23 ILE A 67 82.070 -10.005 -8.037 1.00 1.00 H new ATOM 0 HD11 ILE A 67 85.233 -9.917 -10.784 1.00 1.00 H new ATOM 0 HD12 ILE A 67 85.787 -9.007 -9.358 1.00 1.00 H new ATOM 0 HD13 ILE A 67 84.800 -10.473 -9.150 1.00 1.00 H new ATOM 995 N CYS A 68 80.429 -6.712 -6.849 1.00 1.00 N ATOM 996 CA CYS A 68 79.970 -6.388 -5.468 1.00 1.00 C ATOM 997 C CYS A 68 80.065 -7.647 -4.596 1.00 1.00 C ATOM 998 O CYS A 68 79.481 -8.666 -4.908 1.00 1.00 O ATOM 999 CB CYS A 68 78.519 -5.894 -5.505 1.00 1.00 C ATOM 1000 SG CYS A 68 78.479 -4.116 -5.170 1.00 1.00 S ATOM 0 H CYS A 68 79.705 -6.704 -7.568 1.00 1.00 H new ATOM 0 HA CYS A 68 80.601 -5.604 -5.050 1.00 1.00 H new ATOM 0 HB2 CYS A 68 78.078 -6.101 -6.480 1.00 1.00 H new ATOM 0 HB3 CYS A 68 77.923 -6.428 -4.765 1.00 1.00 H new ATOM 0 HG CYS A 68 77.249 -3.696 -5.203 1.00 1.00 H new ATOM 1005 N PRO A 69 80.804 -7.589 -3.509 1.00 1.00 N ATOM 1006 CA PRO A 69 80.975 -8.753 -2.589 1.00 1.00 C ATOM 1007 C PRO A 69 79.659 -9.480 -2.285 1.00 1.00 C ATOM 1008 O PRO A 69 79.646 -10.493 -1.614 1.00 1.00 O ATOM 1009 CB PRO A 69 81.542 -8.127 -1.315 1.00 1.00 C ATOM 1010 CG PRO A 69 82.271 -6.908 -1.777 1.00 1.00 C ATOM 1011 CD PRO A 69 81.555 -6.413 -3.039 1.00 1.00 C ATOM 0 HA PRO A 69 81.616 -9.515 -3.032 1.00 1.00 H new ATOM 0 HB2 PRO A 69 80.748 -7.870 -0.614 1.00 1.00 H new ATOM 0 HB3 PRO A 69 82.211 -8.816 -0.800 1.00 1.00 H new ATOM 0 HG2 PRO A 69 82.267 -6.139 -1.004 1.00 1.00 H new ATOM 0 HG3 PRO A 69 83.314 -7.140 -1.991 1.00 1.00 H new ATOM 0 HD2 PRO A 69 80.891 -5.577 -2.819 1.00 1.00 H new ATOM 0 HD3 PRO A 69 82.265 -6.067 -3.790 1.00 1.00 H new ATOM 1019 N TRP A 70 78.553 -8.985 -2.765 1.00 1.00 N ATOM 1020 CA TRP A 70 77.264 -9.675 -2.483 1.00 1.00 C ATOM 1021 C TRP A 70 77.339 -11.102 -3.027 1.00 1.00 C ATOM 1022 O TRP A 70 77.119 -12.060 -2.313 1.00 1.00 O ATOM 1023 CB TRP A 70 76.112 -8.922 -3.155 1.00 1.00 C ATOM 1024 CG TRP A 70 74.875 -9.760 -3.111 1.00 1.00 C ATOM 1025 CD1 TRP A 70 74.562 -10.631 -2.124 1.00 1.00 C ATOM 1026 CD2 TRP A 70 73.783 -9.823 -4.074 1.00 1.00 C ATOM 1027 NE1 TRP A 70 73.348 -11.224 -2.419 1.00 1.00 N ATOM 1028 CE2 TRP A 70 72.827 -10.760 -3.610 1.00 1.00 C ATOM 1029 CE3 TRP A 70 73.530 -9.166 -5.291 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 71.662 -11.034 -4.331 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 72.361 -9.438 -6.017 1.00 1.00 C ATOM 1032 CH2 TRP A 70 71.429 -10.370 -5.540 1.00 1.00 C ATOM 0 H TRP A 70 78.485 -8.142 -3.334 1.00 1.00 H new ATOM 0 HA TRP A 70 77.086 -9.699 -1.408 1.00 1.00 H new ATOM 0 HB2 TRP A 70 75.939 -7.973 -2.648 1.00 1.00 H new ATOM 0 HB3 TRP A 70 76.370 -8.689 -4.188 1.00 1.00 H new ATOM 0 HD1 TRP A 70 75.162 -10.831 -1.249 1.00 1.00 H new ATOM 0 HE1 TRP A 70 72.893 -11.920 -1.828 1.00 1.00 H new ATOM 0 HE3 TRP A 70 74.241 -8.447 -5.670 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 70.947 -11.753 -3.958 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 72.178 -8.926 -6.950 1.00 1.00 H new ATOM 0 HH2 TRP A 70 70.532 -10.575 -6.105 1.00 1.00 H new ATOM 1043 N GLU A 71 77.662 -11.253 -4.281 1.00 1.00 N ATOM 1044 CA GLU A 71 77.767 -12.620 -4.861 1.00 1.00 C ATOM 1045 C GLU A 71 79.159 -13.178 -4.557 1.00 1.00 C ATOM 1046 O GLU A 71 79.327 -14.022 -3.700 1.00 1.00 O ATOM 1047 CB GLU A 71 77.558 -12.549 -6.376 1.00 1.00 C ATOM 1048 CG GLU A 71 76.084 -12.270 -6.676 1.00 1.00 C ATOM 1049 CD GLU A 71 75.899 -12.064 -8.181 1.00 1.00 C ATOM 1050 OE1 GLU A 71 76.013 -10.933 -8.623 1.00 1.00 O ATOM 1051 OE2 GLU A 71 75.647 -13.042 -8.866 1.00 1.00 O ATOM 0 H GLU A 71 77.858 -10.490 -4.929 1.00 1.00 H new ATOM 0 HA GLU A 71 77.007 -13.269 -4.427 1.00 1.00 H new ATOM 0 HB2 GLU A 71 78.182 -11.764 -6.803 1.00 1.00 H new ATOM 0 HB3 GLU A 71 77.863 -13.487 -6.840 1.00 1.00 H new ATOM 0 HG2 GLU A 71 75.469 -13.102 -6.334 1.00 1.00 H new ATOM 0 HG3 GLU A 71 75.753 -11.384 -6.134 1.00 1.00 H new ATOM 1058 N ALA A 72 80.160 -12.704 -5.248 1.00 1.00 N ATOM 1059 CA ALA A 72 81.544 -13.196 -4.992 1.00 1.00 C ATOM 1060 C ALA A 72 82.093 -12.530 -3.728 1.00 1.00 C ATOM 1061 O ALA A 72 82.896 -11.620 -3.796 1.00 1.00 O ATOM 1062 CB ALA A 72 82.442 -12.848 -6.181 1.00 1.00 C ATOM 0 H ALA A 72 80.079 -11.997 -5.979 1.00 1.00 H new ATOM 0 HA ALA A 72 81.525 -14.278 -4.858 1.00 1.00 H new ATOM 0 HB1 ALA A 72 83.453 -13.209 -5.991 1.00 1.00 H new ATOM 0 HB2 ALA A 72 82.051 -13.320 -7.082 1.00 1.00 H new ATOM 0 HB3 ALA A 72 82.462 -11.767 -6.317 1.00 1.00 H new ATOM 1068 N CYS A 73 81.667 -12.969 -2.576 1.00 1.00 N ATOM 1069 CA CYS A 73 82.170 -12.349 -1.317 1.00 1.00 C ATOM 1070 C CYS A 73 83.698 -12.284 -1.358 1.00 1.00 C ATOM 1071 O CYS A 73 84.377 -13.265 -1.132 1.00 1.00 O ATOM 1072 CB CYS A 73 81.722 -13.191 -0.118 1.00 1.00 C ATOM 1073 SG CYS A 73 81.638 -12.144 1.356 1.00 1.00 S ATOM 0 H CYS A 73 80.996 -13.727 -2.451 1.00 1.00 H new ATOM 0 HA CYS A 73 81.767 -11.341 -1.220 1.00 1.00 H new ATOM 0 HB2 CYS A 73 80.747 -13.637 -0.317 1.00 1.00 H new ATOM 0 HB3 CYS A 73 82.420 -14.012 0.045 1.00 1.00 H new ATOM 0 HG CYS A 73 81.256 -12.857 2.374 1.00 1.00 H new ATOM 1078 N ASN A 74 84.242 -11.133 -1.648 1.00 1.00 N ATOM 1079 CA ASN A 74 85.725 -11.004 -1.710 1.00 1.00 C ATOM 1080 C ASN A 74 86.297 -10.947 -0.292 1.00 1.00 C ATOM 1081 O ASN A 74 86.982 -10.012 0.073 1.00 1.00 O ATOM 1082 CB ASN A 74 86.095 -9.723 -2.460 1.00 1.00 C ATOM 1083 CG ASN A 74 85.830 -9.912 -3.955 1.00 1.00 C ATOM 1084 OD1 ASN A 74 84.797 -9.514 -4.456 1.00 1.00 O ATOM 1085 ND2 ASN A 74 86.727 -10.507 -4.694 1.00 1.00 N ATOM 0 H ASN A 74 83.723 -10.277 -1.845 1.00 1.00 H new ATOM 0 HA ASN A 74 86.140 -11.866 -2.233 1.00 1.00 H new ATOM 0 HB2 ASN A 74 85.511 -8.885 -2.080 1.00 1.00 H new ATOM 0 HB3 ASN A 74 87.145 -9.482 -2.294 1.00 1.00 H new ATOM 0 HD21 ASN A 74 86.561 -10.638 -5.692 1.00 1.00 H new ATOM 0 HD22 ASN A 74 87.594 -10.841 -4.274 1.00 1.00 H new ATOM 1092 N HIS A 75 86.026 -11.942 0.508 1.00 1.00 N ATOM 1093 CA HIS A 75 86.560 -11.949 1.899 1.00 1.00 C ATOM 1094 C HIS A 75 85.908 -10.823 2.707 1.00 1.00 C ATOM 1095 O HIS A 75 86.051 -9.658 2.393 1.00 1.00 O ATOM 1096 CB HIS A 75 88.079 -11.741 1.860 1.00 1.00 C ATOM 1097 CG HIS A 75 88.707 -12.398 3.058 1.00 1.00 C ATOM 1098 ND1 HIS A 75 87.964 -12.780 4.166 1.00 1.00 N ATOM 1099 CD2 HIS A 75 90.006 -12.749 3.337 1.00 1.00 C ATOM 1100 CE1 HIS A 75 88.811 -13.332 5.053 1.00 1.00 C ATOM 1101 NE2 HIS A 75 90.065 -13.337 4.597 1.00 1.00 N ATOM 0 H HIS A 75 85.457 -12.751 0.258 1.00 1.00 H new ATOM 0 HA HIS A 75 86.335 -12.906 2.370 1.00 1.00 H new ATOM 0 HB2 HIS A 75 88.491 -12.163 0.943 1.00 1.00 H new ATOM 0 HB3 HIS A 75 88.311 -10.676 1.853 1.00 1.00 H new ATOM 0 HD2 HIS A 75 90.850 -12.593 2.681 1.00 1.00 H new ATOM 0 HE1 HIS A 75 88.513 -13.723 6.015 1.00 1.00 H new ATOM 0 HE2 HIS A 75 90.893 -13.696 5.072 1.00 1.00 H new ATOM 1110 N CYS A 76 85.194 -11.163 3.746 1.00 1.00 N ATOM 1111 CA CYS A 76 84.534 -10.115 4.575 1.00 1.00 C ATOM 1112 C CYS A 76 83.806 -10.777 5.747 1.00 1.00 C ATOM 1113 O CYS A 76 83.681 -10.208 6.813 1.00 1.00 O ATOM 1114 CB CYS A 76 83.528 -9.344 3.716 1.00 1.00 C ATOM 1115 SG CYS A 76 82.393 -8.431 4.790 1.00 1.00 S ATOM 0 H CYS A 76 85.039 -12.122 4.056 1.00 1.00 H new ATOM 0 HA CYS A 76 85.286 -9.426 4.958 1.00 1.00 H new ATOM 0 HB2 CYS A 76 84.052 -8.655 3.053 1.00 1.00 H new ATOM 0 HB3 CYS A 76 82.971 -10.034 3.082 1.00 1.00 H new ATOM 0 HG CYS A 76 82.760 -8.573 6.029 1.00 1.00 H new ATOM 1120 N GLU A 77 83.322 -11.974 5.557 1.00 1.00 N ATOM 1121 CA GLU A 77 82.601 -12.670 6.661 1.00 1.00 C ATOM 1122 C GLU A 77 83.513 -12.753 7.889 1.00 1.00 C ATOM 1123 O GLU A 77 84.641 -12.302 7.868 1.00 1.00 O ATOM 1124 CB GLU A 77 82.215 -14.083 6.203 1.00 1.00 C ATOM 1125 CG GLU A 77 80.879 -14.479 6.834 1.00 1.00 C ATOM 1126 CD GLU A 77 80.503 -15.894 6.390 1.00 1.00 C ATOM 1127 OE1 GLU A 77 81.191 -16.820 6.785 1.00 1.00 O ATOM 1128 OE2 GLU A 77 79.533 -16.026 5.661 1.00 1.00 O ATOM 0 H GLU A 77 83.394 -12.500 4.686 1.00 1.00 H new ATOM 0 HA GLU A 77 81.699 -12.116 6.920 1.00 1.00 H new ATOM 0 HB2 GLU A 77 82.140 -14.116 5.116 1.00 1.00 H new ATOM 0 HB3 GLU A 77 82.990 -14.794 6.491 1.00 1.00 H new ATOM 0 HG2 GLU A 77 80.951 -14.435 7.921 1.00 1.00 H new ATOM 0 HG3 GLU A 77 80.102 -13.775 6.537 1.00 1.00 H new ATOM 1135 N LEU A 78 83.032 -13.325 8.959 1.00 1.00 N ATOM 1136 CA LEU A 78 83.872 -13.435 10.185 1.00 1.00 C ATOM 1137 C LEU A 78 83.292 -14.519 11.099 1.00 1.00 C ATOM 1138 O LEU A 78 83.695 -14.666 12.236 1.00 1.00 O ATOM 1139 CB LEU A 78 83.881 -12.086 10.918 1.00 1.00 C ATOM 1140 CG LEU A 78 85.245 -11.867 11.576 1.00 1.00 C ATOM 1141 CD1 LEU A 78 86.301 -11.627 10.495 1.00 1.00 C ATOM 1142 CD2 LEU A 78 85.174 -10.648 12.498 1.00 1.00 C ATOM 0 H LEU A 78 82.095 -13.720 9.037 1.00 1.00 H new ATOM 0 HA LEU A 78 84.893 -13.702 9.911 1.00 1.00 H new ATOM 0 HB2 LEU A 78 83.671 -11.278 10.217 1.00 1.00 H new ATOM 0 HB3 LEU A 78 83.095 -12.066 11.673 1.00 1.00 H new ATOM 0 HG LEU A 78 85.515 -12.749 12.157 1.00 1.00 H new ATOM 0 HD11 LEU A 78 87.273 -11.471 10.964 1.00 1.00 H new ATOM 0 HD12 LEU A 78 86.351 -12.494 9.836 1.00 1.00 H new ATOM 0 HD13 LEU A 78 86.033 -10.745 9.914 1.00 1.00 H new ATOM 0 HD21 LEU A 78 86.145 -10.490 12.968 1.00 1.00 H new ATOM 0 HD22 LEU A 78 84.905 -9.767 11.916 1.00 1.00 H new ATOM 0 HD23 LEU A 78 84.421 -10.818 13.268 1.00 1.00 H new