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 -39:sc= -1.34! USER MOD Single : A 62 THR OG1 : rot -91:sc= 0.747 USER MOD Single : A 65 THR OG1 : rot 104:sc= 1.22 USER MOD Single : A 68 CYS SG : rot 180:sc= 0.229 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) USER MOD Single : A 75 HIS :FLIP no HD1:sc= -0.625 F(o=-1.3,f=-0.63) USER MOD Single : A 76 CYS SG : rot -74:sc= -0.49! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 81.688 7.475 -9.295 1.00 1.00 N ATOM 878 CA GLY A 59 82.038 6.128 -8.761 1.00 1.00 C ATOM 879 C GLY A 59 81.058 5.089 -9.309 1.00 1.00 C ATOM 880 O GLY A 59 81.449 4.032 -9.763 1.00 1.00 O ATOM 0 HA2 GLY A 59 83.057 5.867 -9.045 1.00 1.00 H new ATOM 0 HA3 GLY A 59 82.003 6.137 -7.672 1.00 1.00 H new ATOM 884 N CYS A 60 79.785 5.380 -9.269 1.00 1.00 N ATOM 885 CA CYS A 60 78.780 4.407 -9.786 1.00 1.00 C ATOM 886 C CYS A 60 77.585 5.169 -10.365 1.00 1.00 C ATOM 887 O CYS A 60 77.525 6.381 -10.311 1.00 1.00 O ATOM 888 CB CYS A 60 78.308 3.507 -8.641 1.00 1.00 C ATOM 889 SG CYS A 60 79.676 3.230 -7.488 1.00 1.00 S ATOM 0 H CYS A 60 79.398 6.249 -8.901 1.00 1.00 H new ATOM 0 HA CYS A 60 79.232 3.795 -10.566 1.00 1.00 H new ATOM 0 HB2 CYS A 60 77.469 3.971 -8.122 1.00 1.00 H new ATOM 0 HB3 CYS A 60 77.952 2.555 -9.035 1.00 1.00 H new ATOM 0 HG CYS A 60 80.782 3.079 -8.155 1.00 1.00 H new ATOM 894 N GLY A 61 76.630 4.468 -10.917 1.00 1.00 N ATOM 895 CA GLY A 61 75.439 5.155 -11.495 1.00 1.00 C ATOM 896 C GLY A 61 74.876 4.327 -12.652 1.00 1.00 C ATOM 897 O GLY A 61 73.722 4.453 -13.012 1.00 1.00 O ATOM 0 H GLY A 61 76.624 3.451 -10.992 1.00 1.00 H new ATOM 0 HA2 GLY A 61 74.677 5.290 -10.727 1.00 1.00 H new ATOM 0 HA3 GLY A 61 75.716 6.149 -11.847 1.00 1.00 H new ATOM 901 N THR A 62 75.681 3.484 -13.242 1.00 1.00 N ATOM 902 CA THR A 62 75.192 2.650 -14.380 1.00 1.00 C ATOM 903 C THR A 62 74.794 1.262 -13.869 1.00 1.00 C ATOM 904 O THR A 62 73.660 0.845 -14.000 1.00 1.00 O ATOM 905 CB THR A 62 76.303 2.511 -15.429 1.00 1.00 C ATOM 906 OG1 THR A 62 76.235 1.221 -16.020 1.00 1.00 O ATOM 907 CG2 THR A 62 77.666 2.696 -14.760 1.00 1.00 C ATOM 0 H THR A 62 76.657 3.336 -12.985 1.00 1.00 H new ATOM 0 HA THR A 62 74.324 3.130 -14.832 1.00 1.00 H new ATOM 0 HB THR A 62 76.173 3.272 -16.199 1.00 1.00 H new ATOM 0 HG1 THR A 62 76.806 0.601 -15.519 1.00 1.00 H new ATOM 0 HG21 THR A 62 78.454 2.597 -15.506 1.00 1.00 H new ATOM 0 HG22 THR A 62 77.718 3.686 -14.307 1.00 1.00 H new ATOM 0 HG23 THR A 62 77.799 1.937 -13.989 1.00 1.00 H new ATOM 915 N ASP A 63 75.717 0.541 -13.294 1.00 1.00 N ATOM 916 CA ASP A 63 75.389 -0.821 -12.781 1.00 1.00 C ATOM 917 C ASP A 63 74.482 -0.710 -11.553 1.00 1.00 C ATOM 918 O ASP A 63 74.421 -1.606 -10.735 1.00 1.00 O ATOM 919 CB ASP A 63 76.681 -1.543 -12.395 1.00 1.00 C ATOM 920 CG ASP A 63 77.560 -1.715 -13.635 1.00 1.00 C ATOM 921 OD1 ASP A 63 77.489 -0.867 -14.510 1.00 1.00 O ATOM 922 OD2 ASP A 63 78.290 -2.691 -13.689 1.00 1.00 O ATOM 0 H ASP A 63 76.684 0.835 -13.157 1.00 1.00 H new ATOM 0 HA ASP A 63 74.872 -1.383 -13.559 1.00 1.00 H new ATOM 0 HB2 ASP A 63 77.215 -0.974 -11.634 1.00 1.00 H new ATOM 0 HB3 ASP A 63 76.451 -2.516 -11.962 1.00 1.00 H new ATOM 927 N ILE A 64 73.776 0.382 -11.416 1.00 1.00 N ATOM 928 CA ILE A 64 72.873 0.548 -10.239 1.00 1.00 C ATOM 929 C ILE A 64 71.560 1.189 -10.693 1.00 1.00 C ATOM 930 O ILE A 64 70.486 0.744 -10.338 1.00 1.00 O ATOM 931 CB ILE A 64 73.548 1.447 -9.199 1.00 1.00 C ATOM 932 CG1 ILE A 64 74.742 0.710 -8.588 1.00 1.00 C ATOM 933 CG2 ILE A 64 72.546 1.794 -8.096 1.00 1.00 C ATOM 934 CD1 ILE A 64 75.531 1.669 -7.694 1.00 1.00 C ATOM 0 H ILE A 64 73.786 1.166 -12.068 1.00 1.00 H new ATOM 0 HA ILE A 64 72.669 -0.427 -9.796 1.00 1.00 H new ATOM 0 HB ILE A 64 73.891 2.363 -9.679 1.00 1.00 H new ATOM 0 HG12 ILE A 64 74.396 -0.145 -8.007 1.00 1.00 H new ATOM 0 HG13 ILE A 64 75.385 0.320 -9.377 1.00 1.00 H new ATOM 0 HG21 ILE A 64 73.027 2.434 -7.356 1.00 1.00 H new ATOM 0 HG22 ILE A 64 71.694 2.318 -8.530 1.00 1.00 H new ATOM 0 HG23 ILE A 64 72.202 0.878 -7.615 1.00 1.00 H new ATOM 0 HD11 ILE A 64 76.381 1.144 -7.259 1.00 1.00 H new ATOM 0 HD12 ILE A 64 75.889 2.509 -8.289 1.00 1.00 H new ATOM 0 HD13 ILE A 64 74.885 2.038 -6.897 1.00 1.00 H new ATOM 946 N THR A 65 71.636 2.230 -11.474 1.00 1.00 N ATOM 947 CA THR A 65 70.391 2.898 -11.948 1.00 1.00 C ATOM 948 C THR A 65 69.718 2.028 -13.011 1.00 1.00 C ATOM 949 O THR A 65 68.511 2.019 -13.145 1.00 1.00 O ATOM 950 CB THR A 65 70.740 4.261 -12.551 1.00 1.00 C ATOM 951 OG1 THR A 65 71.508 5.007 -11.617 1.00 1.00 O ATOM 952 CG2 THR A 65 69.454 5.021 -12.879 1.00 1.00 C ATOM 0 H THR A 65 72.506 2.647 -11.805 1.00 1.00 H new ATOM 0 HA THR A 65 69.711 3.036 -11.107 1.00 1.00 H new ATOM 0 HB THR A 65 71.317 4.117 -13.465 1.00 1.00 H new ATOM 0 HG1 THR A 65 72.449 5.001 -11.889 1.00 1.00 H new ATOM 0 HG21 THR A 65 69.704 5.991 -13.308 1.00 1.00 H new ATOM 0 HG22 THR A 65 68.865 4.448 -13.596 1.00 1.00 H new ATOM 0 HG23 THR A 65 68.875 5.166 -11.967 1.00 1.00 H new ATOM 960 N VAL A 66 70.491 1.297 -13.771 1.00 1.00 N ATOM 961 CA VAL A 66 69.898 0.428 -14.829 1.00 1.00 C ATOM 962 C VAL A 66 69.807 -1.012 -14.320 1.00 1.00 C ATOM 963 O VAL A 66 68.773 -1.645 -14.406 1.00 1.00 O ATOM 964 CB VAL A 66 70.782 0.471 -16.077 1.00 1.00 C ATOM 965 CG1 VAL A 66 70.020 -0.121 -17.264 1.00 1.00 C ATOM 966 CG2 VAL A 66 71.156 1.922 -16.385 1.00 1.00 C ATOM 0 H VAL A 66 71.508 1.265 -13.704 1.00 1.00 H new ATOM 0 HA VAL A 66 68.899 0.789 -15.076 1.00 1.00 H new ATOM 0 HB VAL A 66 71.687 -0.110 -15.901 1.00 1.00 H new ATOM 0 HG11 VAL A 66 70.650 -0.090 -18.153 1.00 1.00 H new ATOM 0 HG12 VAL A 66 69.752 -1.155 -17.045 1.00 1.00 H new ATOM 0 HG13 VAL A 66 69.114 0.459 -17.441 1.00 1.00 H new ATOM 0 HG21 VAL A 66 71.786 1.955 -17.274 1.00 1.00 H new ATOM 0 HG22 VAL A 66 70.250 2.502 -16.561 1.00 1.00 H new ATOM 0 HG23 VAL A 66 71.699 2.345 -15.540 1.00 1.00 H new ATOM 976 N ILE A 67 70.883 -1.537 -13.794 1.00 1.00 N ATOM 977 CA ILE A 67 70.863 -2.940 -13.282 1.00 1.00 C ATOM 978 C ILE A 67 71.537 -2.995 -11.910 1.00 1.00 C ATOM 979 O ILE A 67 72.747 -3.013 -11.803 1.00 1.00 O ATOM 980 CB ILE A 67 71.620 -3.847 -14.254 1.00 1.00 C ATOM 981 CG1 ILE A 67 70.879 -3.889 -15.592 1.00 1.00 C ATOM 982 CG2 ILE A 67 71.704 -5.260 -13.674 1.00 1.00 C ATOM 983 CD1 ILE A 67 71.759 -4.570 -16.642 1.00 1.00 C ATOM 0 H ILE A 67 71.776 -1.054 -13.697 1.00 1.00 H new ATOM 0 HA ILE A 67 69.830 -3.278 -13.194 1.00 1.00 H new ATOM 0 HB ILE A 67 72.626 -3.457 -14.406 1.00 1.00 H new ATOM 0 HG12 ILE A 67 69.940 -4.431 -15.483 1.00 1.00 H new ATOM 0 HG13 ILE A 67 70.628 -2.878 -15.913 1.00 1.00 H new ATOM 0 HG21 ILE A 67 72.243 -5.906 -14.367 1.00 1.00 H new ATOM 0 HG22 ILE A 67 72.230 -5.231 -12.720 1.00 1.00 H new ATOM 0 HG23 ILE A 67 70.698 -5.651 -13.522 1.00 1.00 H new ATOM 0 HD11 ILE A 67 71.231 -4.600 -17.595 1.00 1.00 H new ATOM 0 HD12 ILE A 67 72.687 -4.009 -16.758 1.00 1.00 H new ATOM 0 HD13 ILE A 67 71.987 -5.587 -16.322 1.00 1.00 H new ATOM 995 N CYS A 68 70.762 -3.028 -10.858 1.00 1.00 N ATOM 996 CA CYS A 68 71.356 -3.087 -9.492 1.00 1.00 C ATOM 997 C CYS A 68 71.373 -4.544 -9.011 1.00 1.00 C ATOM 998 O CYS A 68 70.379 -5.238 -9.091 1.00 1.00 O ATOM 999 CB CYS A 68 70.510 -2.241 -8.535 1.00 1.00 C ATOM 1000 SG CYS A 68 70.765 -2.812 -6.836 1.00 1.00 S ATOM 0 H CYS A 68 69.742 -3.017 -10.887 1.00 1.00 H new ATOM 0 HA CYS A 68 72.374 -2.699 -9.516 1.00 1.00 H new ATOM 0 HB2 CYS A 68 70.786 -1.190 -8.622 1.00 1.00 H new ATOM 0 HB3 CYS A 68 69.456 -2.317 -8.801 1.00 1.00 H new ATOM 0 HG CYS A 68 70.049 -2.092 -6.024 1.00 1.00 H new ATOM 1005 N PRO A 69 72.492 -5.013 -8.509 1.00 1.00 N ATOM 1006 CA PRO A 69 72.616 -6.412 -8.011 1.00 1.00 C ATOM 1007 C PRO A 69 71.383 -6.858 -7.217 1.00 1.00 C ATOM 1008 O PRO A 69 71.118 -8.035 -7.073 1.00 1.00 O ATOM 1009 CB PRO A 69 73.847 -6.356 -7.106 1.00 1.00 C ATOM 1010 CG PRO A 69 74.698 -5.269 -7.679 1.00 1.00 C ATOM 1011 CD PRO A 69 73.754 -4.270 -8.358 1.00 1.00 C ATOM 0 HA PRO A 69 72.703 -7.131 -8.826 1.00 1.00 H new ATOM 0 HB2 PRO A 69 73.569 -6.138 -6.075 1.00 1.00 H new ATOM 0 HB3 PRO A 69 74.376 -7.309 -7.099 1.00 1.00 H new ATOM 0 HG2 PRO A 69 75.278 -4.780 -6.896 1.00 1.00 H new ATOM 0 HG3 PRO A 69 75.410 -5.675 -8.397 1.00 1.00 H new ATOM 0 HD2 PRO A 69 73.619 -3.374 -7.752 1.00 1.00 H new ATOM 0 HD3 PRO A 69 74.144 -3.946 -9.323 1.00 1.00 H new ATOM 1019 N TRP A 70 70.630 -5.926 -6.699 1.00 1.00 N ATOM 1020 CA TRP A 70 69.419 -6.297 -5.914 1.00 1.00 C ATOM 1021 C TRP A 70 68.417 -7.010 -6.825 1.00 1.00 C ATOM 1022 O TRP A 70 67.650 -7.844 -6.387 1.00 1.00 O ATOM 1023 CB TRP A 70 68.779 -5.032 -5.337 1.00 1.00 C ATOM 1024 CG TRP A 70 67.489 -5.385 -4.669 1.00 1.00 C ATOM 1025 CD1 TRP A 70 67.317 -6.413 -3.807 1.00 1.00 C ATOM 1026 CD2 TRP A 70 66.191 -4.733 -4.793 1.00 1.00 C ATOM 1027 NE1 TRP A 70 65.998 -6.434 -3.393 1.00 1.00 N ATOM 1028 CE2 TRP A 70 65.263 -5.419 -3.972 1.00 1.00 C ATOM 1029 CE3 TRP A 70 65.734 -3.626 -5.529 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 63.927 -5.018 -3.886 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 64.394 -3.220 -5.445 1.00 1.00 C ATOM 1032 CH2 TRP A 70 63.492 -3.914 -4.626 1.00 1.00 C ATOM 0 H TRP A 70 70.801 -4.924 -6.786 1.00 1.00 H new ATOM 0 HA TRP A 70 69.703 -6.963 -5.100 1.00 1.00 H new ATOM 0 HB2 TRP A 70 69.455 -4.564 -4.621 1.00 1.00 H new ATOM 0 HB3 TRP A 70 68.603 -4.306 -6.131 1.00 1.00 H new ATOM 0 HD1 TRP A 70 68.085 -7.105 -3.493 1.00 1.00 H new ATOM 0 HE1 TRP A 70 65.615 -7.117 -2.739 1.00 1.00 H new ATOM 0 HE3 TRP A 70 66.420 -3.084 -6.164 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 63.236 -5.556 -3.254 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 64.055 -2.367 -6.015 1.00 1.00 H new ATOM 0 HH2 TRP A 70 62.462 -3.596 -4.567 1.00 1.00 H new ATOM 1043 N GLU A 71 68.415 -6.688 -8.090 1.00 1.00 N ATOM 1044 CA GLU A 71 67.461 -7.348 -9.024 1.00 1.00 C ATOM 1045 C GLU A 71 67.926 -8.779 -9.299 1.00 1.00 C ATOM 1046 O GLU A 71 67.433 -9.725 -8.716 1.00 1.00 O ATOM 1047 CB GLU A 71 67.410 -6.566 -10.338 1.00 1.00 C ATOM 1048 CG GLU A 71 66.667 -5.246 -10.118 1.00 1.00 C ATOM 1049 CD GLU A 71 66.475 -4.539 -11.461 1.00 1.00 C ATOM 1050 OE1 GLU A 71 65.590 -4.941 -12.199 1.00 1.00 O ATOM 1051 OE2 GLU A 71 67.215 -3.607 -11.729 1.00 1.00 O ATOM 0 H GLU A 71 69.032 -5.997 -8.516 1.00 1.00 H new ATOM 0 HA GLU A 71 66.468 -7.368 -8.575 1.00 1.00 H new ATOM 0 HB2 GLU A 71 68.421 -6.371 -10.697 1.00 1.00 H new ATOM 0 HB3 GLU A 71 66.907 -7.155 -11.105 1.00 1.00 H new ATOM 0 HG2 GLU A 71 65.700 -5.434 -9.652 1.00 1.00 H new ATOM 0 HG3 GLU A 71 67.230 -4.608 -9.437 1.00 1.00 H new ATOM 1058 N ALA A 72 68.871 -8.947 -10.182 1.00 1.00 N ATOM 1059 CA ALA A 72 69.367 -10.318 -10.491 1.00 1.00 C ATOM 1060 C ALA A 72 70.294 -10.789 -9.369 1.00 1.00 C ATOM 1061 O ALA A 72 71.413 -11.199 -9.606 1.00 1.00 O ATOM 1062 CB ALA A 72 70.136 -10.295 -11.814 1.00 1.00 C ATOM 0 H ALA A 72 69.321 -8.195 -10.703 1.00 1.00 H new ATOM 0 HA ALA A 72 68.522 -11.001 -10.574 1.00 1.00 H new ATOM 0 HB1 ALA A 72 70.499 -11.297 -12.041 1.00 1.00 H new ATOM 0 HB2 ALA A 72 69.475 -9.959 -12.613 1.00 1.00 H new ATOM 0 HB3 ALA A 72 70.982 -9.613 -11.731 1.00 1.00 H new ATOM 1068 N CYS A 73 69.838 -10.733 -8.147 1.00 1.00 N ATOM 1069 CA CYS A 73 70.694 -11.177 -7.011 1.00 1.00 C ATOM 1070 C CYS A 73 71.083 -12.644 -7.208 1.00 1.00 C ATOM 1071 O CYS A 73 70.482 -13.537 -6.644 1.00 1.00 O ATOM 1072 CB CYS A 73 69.920 -11.026 -5.700 1.00 1.00 C ATOM 1073 SG CYS A 73 71.029 -11.344 -4.305 1.00 1.00 S ATOM 0 H CYS A 73 68.910 -10.399 -7.887 1.00 1.00 H new ATOM 0 HA CYS A 73 71.595 -10.564 -6.974 1.00 1.00 H new ATOM 0 HB2 CYS A 73 69.503 -10.022 -5.625 1.00 1.00 H new ATOM 0 HB3 CYS A 73 69.082 -11.722 -5.678 1.00 1.00 H new ATOM 0 HG CYS A 73 70.373 -11.214 -3.190 1.00 1.00 H new ATOM 1078 N ASN A 74 72.085 -12.900 -8.005 1.00 1.00 N ATOM 1079 CA ASN A 74 72.513 -14.309 -8.237 1.00 1.00 C ATOM 1080 C ASN A 74 73.893 -14.319 -8.896 1.00 1.00 C ATOM 1081 O ASN A 74 74.793 -15.012 -8.464 1.00 1.00 O ATOM 1082 CB ASN A 74 71.504 -15.004 -9.155 1.00 1.00 C ATOM 1083 CG ASN A 74 71.913 -16.465 -9.351 1.00 1.00 C ATOM 1084 OD1 ASN A 74 72.450 -16.825 -10.380 1.00 1.00 O ATOM 1085 ND2 ASN A 74 71.681 -17.328 -8.400 1.00 1.00 N ATOM 0 H ASN A 74 72.625 -12.194 -8.505 1.00 1.00 H new ATOM 0 HA ASN A 74 72.561 -14.837 -7.284 1.00 1.00 H new ATOM 0 HB2 ASN A 74 70.505 -14.950 -8.722 1.00 1.00 H new ATOM 0 HB3 ASN A 74 71.462 -14.495 -10.118 1.00 1.00 H new ATOM 0 HD21 ASN A 74 71.950 -18.304 -8.520 1.00 1.00 H new ATOM 0 HD22 ASN A 74 71.230 -17.026 -7.536 1.00 1.00 H new ATOM 1092 N HIS A 75 74.069 -13.555 -9.939 1.00 1.00 N ATOM 1093 CA HIS A 75 75.391 -13.521 -10.625 1.00 1.00 C ATOM 1094 C HIS A 75 76.471 -13.095 -9.627 1.00 1.00 C ATOM 1095 O HIS A 75 77.063 -13.916 -8.955 1.00 1.00 O ATOM 1096 CB HIS A 75 75.338 -12.520 -11.782 1.00 1.00 C ATOM 1097 CG HIS A 75 76.717 -12.341 -12.354 1.00 1.00 C ATOM 1098 ND1 HIS A 75 77.621 -11.310 -12.266 1.00 1.00 N flip ATOM 1099 CD2 HIS A 75 77.324 -13.311 -13.138 1.00 1.00 C flip ATOM 1100 CE1 HIS A 75 78.768 -11.637 -12.983 1.00 1.00 C flip ATOM 1101 NE2 HIS A 75 78.538 -12.851 -13.488 1.00 1.00 N flip ATOM 0 H HIS A 75 73.354 -12.952 -10.346 1.00 1.00 H new ATOM 0 HA HIS A 75 75.627 -14.512 -11.013 1.00 1.00 H new ATOM 0 HB2 HIS A 75 74.656 -12.876 -12.554 1.00 1.00 H new ATOM 0 HB3 HIS A 75 74.951 -11.563 -11.432 1.00 1.00 H new ATOM 0 HD2 HIS A 75 76.898 -14.264 -13.417 1.00 1.00 H new ATOM 0 HE1 HIS A 75 79.657 -11.036 -13.105 1.00 1.00 H new ATOM 0 HE2 HIS A 75 79.201 -13.366 -14.068 1.00 1.00 H new ATOM 1110 N CYS A 76 76.730 -11.818 -9.530 1.00 1.00 N ATOM 1111 CA CYS A 76 77.770 -11.326 -8.582 1.00 1.00 C ATOM 1112 C CYS A 76 79.112 -11.991 -8.899 1.00 1.00 C ATOM 1113 O CYS A 76 79.224 -13.200 -8.940 1.00 1.00 O ATOM 1114 CB CYS A 76 77.359 -11.663 -7.146 1.00 1.00 C ATOM 1115 SG CYS A 76 78.623 -11.059 -5.999 1.00 1.00 S ATOM 0 H CYS A 76 76.262 -11.091 -10.071 1.00 1.00 H new ATOM 0 HA CYS A 76 77.868 -10.245 -8.686 1.00 1.00 H new ATOM 0 HB2 CYS A 76 76.396 -11.207 -6.916 1.00 1.00 H new ATOM 0 HB3 CYS A 76 77.237 -12.740 -7.035 1.00 1.00 H new ATOM 0 HG CYS A 76 79.668 -11.830 -6.059 1.00 1.00 H new ATOM 1120 N GLU A 77 80.132 -11.209 -9.123 1.00 1.00 N ATOM 1121 CA GLU A 77 81.466 -11.794 -9.437 1.00 1.00 C ATOM 1122 C GLU A 77 81.993 -12.551 -8.215 1.00 1.00 C ATOM 1123 O GLU A 77 81.935 -13.763 -8.153 1.00 1.00 O ATOM 1124 CB GLU A 77 82.440 -10.673 -9.806 1.00 1.00 C ATOM 1125 CG GLU A 77 83.705 -11.276 -10.419 1.00 1.00 C ATOM 1126 CD GLU A 77 84.603 -10.154 -10.944 1.00 1.00 C ATOM 1127 OE1 GLU A 77 84.082 -9.256 -11.586 1.00 1.00 O ATOM 1128 OE2 GLU A 77 85.796 -10.211 -10.696 1.00 1.00 O ATOM 0 H GLU A 77 80.099 -10.190 -9.102 1.00 1.00 H new ATOM 0 HA GLU A 77 81.373 -12.483 -10.276 1.00 1.00 H new ATOM 0 HB2 GLU A 77 81.972 -9.988 -10.513 1.00 1.00 H new ATOM 0 HB3 GLU A 77 82.694 -10.092 -8.920 1.00 1.00 H new ATOM 0 HG2 GLU A 77 84.239 -11.864 -9.673 1.00 1.00 H new ATOM 0 HG3 GLU A 77 83.441 -11.954 -11.230 1.00 1.00 H new ATOM 1135 N LEU A 78 82.509 -11.844 -7.242 1.00 1.00 N ATOM 1136 CA LEU A 78 83.043 -12.518 -6.019 1.00 1.00 C ATOM 1137 C LEU A 78 82.125 -12.218 -4.831 1.00 1.00 C ATOM 1138 O LEU A 78 81.114 -11.557 -4.965 1.00 1.00 O ATOM 1139 CB LEU A 78 84.455 -11.987 -5.725 1.00 1.00 C ATOM 1140 CG LEU A 78 85.496 -12.963 -6.275 1.00 1.00 C ATOM 1141 CD1 LEU A 78 86.812 -12.222 -6.521 1.00 1.00 C ATOM 1142 CD2 LEU A 78 85.726 -14.086 -5.261 1.00 1.00 C ATOM 0 H LEU A 78 82.584 -10.827 -7.241 1.00 1.00 H new ATOM 0 HA LEU A 78 83.084 -13.595 -6.181 1.00 1.00 H new ATOM 0 HB2 LEU A 78 84.587 -11.005 -6.179 1.00 1.00 H new ATOM 0 HB3 LEU A 78 84.591 -11.862 -4.651 1.00 1.00 H new ATOM 0 HG LEU A 78 85.137 -13.386 -7.213 1.00 1.00 H new ATOM 0 HD11 LEU A 78 87.554 -12.918 -6.913 1.00 1.00 H new ATOM 0 HD12 LEU A 78 86.649 -11.421 -7.242 1.00 1.00 H new ATOM 0 HD13 LEU A 78 87.172 -11.798 -5.583 1.00 1.00 H new ATOM 0 HD21 LEU A 78 86.468 -14.783 -5.652 1.00 1.00 H new ATOM 0 HD22 LEU A 78 86.085 -13.662 -4.323 1.00 1.00 H new ATOM 0 HD23 LEU A 78 84.789 -14.615 -5.085 1.00 1.00 H new