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= -0.181 USER MOD Single : A 62 THR OG1 : rot 19:sc= 0.348 USER MOD Single : A 65 THR OG1 : rot -56:sc= 0.757 USER MOD Single : A 68 CYS SG : rot -118:sc= -7.92! USER MOD Single : A 73 CYS SG : rot 33:sc= 1.36 USER MOD Single : A 74 ASN : amide:sc= -7.14! C(o=-7.1!,f=-12!) USER MOD Single : A 75 HIS :FLIP no HD1:sc= -0.724 F(o=-2,f=-0.72) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 76.453 6.986 -9.525 1.00 1.00 N ATOM 878 CA GLY A 59 77.029 7.473 -8.240 1.00 1.00 C ATOM 879 C GLY A 59 76.095 7.105 -7.089 1.00 1.00 C ATOM 880 O GLY A 59 76.479 7.128 -5.936 1.00 1.00 O ATOM 0 HA2 GLY A 59 78.012 7.031 -8.080 1.00 1.00 H new ATOM 0 HA3 GLY A 59 77.168 8.553 -8.278 1.00 1.00 H new ATOM 884 N CYS A 60 74.871 6.762 -7.391 1.00 1.00 N ATOM 885 CA CYS A 60 73.908 6.389 -6.315 1.00 1.00 C ATOM 886 C CYS A 60 73.260 5.047 -6.658 1.00 1.00 C ATOM 887 O CYS A 60 73.204 4.148 -5.843 1.00 1.00 O ATOM 888 CB CYS A 60 72.824 7.463 -6.206 1.00 1.00 C ATOM 889 SG CYS A 60 73.582 9.102 -6.330 1.00 1.00 S ATOM 0 H CYS A 60 74.496 6.724 -8.339 1.00 1.00 H new ATOM 0 HA CYS A 60 74.437 6.308 -5.365 1.00 1.00 H new ATOM 0 HB2 CYS A 60 72.086 7.331 -6.997 1.00 1.00 H new ATOM 0 HB3 CYS A 60 72.295 7.366 -5.258 1.00 1.00 H new ATOM 0 HG CYS A 60 72.660 10.014 -6.239 1.00 1.00 H new ATOM 894 N GLY A 61 72.773 4.909 -7.859 1.00 1.00 N ATOM 895 CA GLY A 61 72.128 3.628 -8.262 1.00 1.00 C ATOM 896 C GLY A 61 72.996 2.456 -7.802 1.00 1.00 C ATOM 897 O GLY A 61 72.857 1.967 -6.699 1.00 1.00 O ATOM 0 H GLY A 61 72.794 5.629 -8.581 1.00 1.00 H new ATOM 0 HA2 GLY A 61 71.134 3.554 -7.821 1.00 1.00 H new ATOM 0 HA3 GLY A 61 72.000 3.597 -9.344 1.00 1.00 H new ATOM 901 N THR A 62 73.896 2.009 -8.638 1.00 1.00 N ATOM 902 CA THR A 62 74.784 0.871 -8.254 1.00 1.00 C ATOM 903 C THR A 62 73.992 -0.147 -7.428 1.00 1.00 C ATOM 904 O THR A 62 74.483 -0.695 -6.461 1.00 1.00 O ATOM 905 CB THR A 62 75.955 1.400 -7.424 1.00 1.00 C ATOM 906 OG1 THR A 62 75.454 2.138 -6.319 1.00 1.00 O ATOM 907 CG2 THR A 62 76.830 2.306 -8.292 1.00 1.00 C ATOM 0 H THR A 62 74.055 2.384 -9.573 1.00 1.00 H new ATOM 0 HA THR A 62 75.162 0.387 -9.155 1.00 1.00 H new ATOM 0 HB THR A 62 76.552 0.563 -7.061 1.00 1.00 H new ATOM 0 HG1 THR A 62 74.518 1.894 -6.160 1.00 1.00 H new ATOM 0 HG21 THR A 62 77.664 2.682 -7.700 1.00 1.00 H new ATOM 0 HG22 THR A 62 77.214 1.738 -9.139 1.00 1.00 H new ATOM 0 HG23 THR A 62 76.236 3.144 -8.657 1.00 1.00 H new ATOM 915 N ASP A 63 72.766 -0.396 -7.798 1.00 1.00 N ATOM 916 CA ASP A 63 71.936 -1.370 -7.034 1.00 1.00 C ATOM 917 C ASP A 63 72.513 -2.780 -7.188 1.00 1.00 C ATOM 918 O ASP A 63 71.832 -3.763 -6.969 1.00 1.00 O ATOM 919 CB ASP A 63 70.500 -1.342 -7.566 1.00 1.00 C ATOM 920 CG ASP A 63 70.522 -1.177 -9.087 1.00 1.00 C ATOM 921 OD1 ASP A 63 71.110 -0.213 -9.549 1.00 1.00 O ATOM 922 OD2 ASP A 63 69.952 -2.017 -9.763 1.00 1.00 O ATOM 0 H ASP A 63 72.302 0.034 -8.598 1.00 1.00 H new ATOM 0 HA ASP A 63 71.940 -1.096 -5.979 1.00 1.00 H new ATOM 0 HB2 ASP A 63 69.983 -2.263 -7.297 1.00 1.00 H new ATOM 0 HB3 ASP A 63 69.947 -0.521 -7.109 1.00 1.00 H new ATOM 927 N ILE A 64 73.762 -2.890 -7.560 1.00 1.00 N ATOM 928 CA ILE A 64 74.379 -4.239 -7.726 1.00 1.00 C ATOM 929 C ILE A 64 75.811 -4.218 -7.196 1.00 1.00 C ATOM 930 O ILE A 64 76.194 -5.039 -6.386 1.00 1.00 O ATOM 931 CB ILE A 64 74.428 -4.614 -9.211 1.00 1.00 C ATOM 932 CG1 ILE A 64 73.067 -4.333 -9.852 1.00 1.00 C ATOM 933 CG2 ILE A 64 74.759 -6.101 -9.352 1.00 1.00 C ATOM 934 CD1 ILE A 64 73.066 -2.925 -10.452 1.00 1.00 C ATOM 0 H ILE A 64 74.381 -2.104 -7.756 1.00 1.00 H new ATOM 0 HA ILE A 64 73.779 -4.964 -7.176 1.00 1.00 H new ATOM 0 HB ILE A 64 75.195 -4.022 -9.710 1.00 1.00 H new ATOM 0 HG12 ILE A 64 72.859 -5.070 -10.627 1.00 1.00 H new ATOM 0 HG13 ILE A 64 72.277 -4.423 -9.107 1.00 1.00 H new ATOM 0 HG21 ILE A 64 74.794 -6.367 -10.408 1.00 1.00 H new ATOM 0 HG22 ILE A 64 75.728 -6.303 -8.895 1.00 1.00 H new ATOM 0 HG23 ILE A 64 73.992 -6.693 -8.853 1.00 1.00 H new ATOM 0 HD11 ILE A 64 72.097 -2.725 -10.909 1.00 1.00 H new ATOM 0 HD12 ILE A 64 73.255 -2.194 -9.666 1.00 1.00 H new ATOM 0 HD13 ILE A 64 73.846 -2.852 -11.210 1.00 1.00 H new ATOM 946 N THR A 65 76.606 -3.293 -7.672 1.00 1.00 N ATOM 947 CA THR A 65 78.034 -3.210 -7.236 1.00 1.00 C ATOM 948 C THR A 65 78.550 -4.619 -6.945 1.00 1.00 C ATOM 949 O THR A 65 79.309 -4.837 -6.023 1.00 1.00 O ATOM 950 CB THR A 65 78.159 -2.330 -5.983 1.00 1.00 C ATOM 951 OG1 THR A 65 79.529 -2.206 -5.629 1.00 1.00 O ATOM 952 CG2 THR A 65 77.387 -2.971 -4.828 1.00 1.00 C ATOM 0 H THR A 65 76.324 -2.585 -8.350 1.00 1.00 H new ATOM 0 HA THR A 65 78.630 -2.760 -8.030 1.00 1.00 H new ATOM 0 HB THR A 65 77.746 -1.343 -6.189 1.00 1.00 H new ATOM 0 HG1 THR A 65 79.915 -3.097 -5.498 1.00 1.00 H new ATOM 0 HG21 THR A 65 77.476 -2.346 -3.939 1.00 1.00 H new ATOM 0 HG22 THR A 65 76.336 -3.066 -5.101 1.00 1.00 H new ATOM 0 HG23 THR A 65 77.798 -3.959 -4.620 1.00 1.00 H new ATOM 960 N VAL A 66 78.119 -5.577 -7.724 1.00 1.00 N ATOM 961 CA VAL A 66 78.546 -6.986 -7.499 1.00 1.00 C ATOM 962 C VAL A 66 77.905 -7.477 -6.202 1.00 1.00 C ATOM 963 O VAL A 66 77.280 -8.518 -6.157 1.00 1.00 O ATOM 964 CB VAL A 66 80.075 -7.071 -7.393 1.00 1.00 C ATOM 965 CG1 VAL A 66 80.522 -8.519 -7.600 1.00 1.00 C ATOM 966 CG2 VAL A 66 80.709 -6.185 -8.467 1.00 1.00 C ATOM 0 H VAL A 66 77.485 -5.440 -8.511 1.00 1.00 H new ATOM 0 HA VAL A 66 78.230 -7.608 -8.337 1.00 1.00 H new ATOM 0 HB VAL A 66 80.390 -6.731 -6.406 1.00 1.00 H new ATOM 0 HG11 VAL A 66 81.608 -8.579 -7.525 1.00 1.00 H new ATOM 0 HG12 VAL A 66 80.070 -9.152 -6.837 1.00 1.00 H new ATOM 0 HG13 VAL A 66 80.207 -8.859 -8.587 1.00 1.00 H new ATOM 0 HG21 VAL A 66 81.795 -6.244 -8.393 1.00 1.00 H new ATOM 0 HG22 VAL A 66 80.393 -6.526 -9.453 1.00 1.00 H new ATOM 0 HG23 VAL A 66 80.391 -5.153 -8.321 1.00 1.00 H new ATOM 976 N ILE A 67 78.045 -6.718 -5.148 1.00 1.00 N ATOM 977 CA ILE A 67 77.436 -7.108 -3.843 1.00 1.00 C ATOM 978 C ILE A 67 76.779 -5.878 -3.208 1.00 1.00 C ATOM 979 O ILE A 67 77.410 -5.136 -2.483 1.00 1.00 O ATOM 980 CB ILE A 67 78.523 -7.643 -2.907 1.00 1.00 C ATOM 981 CG1 ILE A 67 79.163 -8.886 -3.529 1.00 1.00 C ATOM 982 CG2 ILE A 67 77.901 -8.012 -1.559 1.00 1.00 C ATOM 983 CD1 ILE A 67 80.414 -9.268 -2.736 1.00 1.00 C ATOM 0 H ILE A 67 78.559 -5.837 -5.135 1.00 1.00 H new ATOM 0 HA ILE A 67 76.688 -7.884 -4.007 1.00 1.00 H new ATOM 0 HB ILE A 67 79.283 -6.876 -2.758 1.00 1.00 H new ATOM 0 HG12 ILE A 67 78.453 -9.713 -3.528 1.00 1.00 H new ATOM 0 HG13 ILE A 67 79.424 -8.691 -4.569 1.00 1.00 H new ATOM 0 HG21 ILE A 67 78.675 -8.393 -0.893 1.00 1.00 H new ATOM 0 HG22 ILE A 67 77.443 -7.128 -1.115 1.00 1.00 H new ATOM 0 HG23 ILE A 67 77.140 -8.779 -1.707 1.00 1.00 H new ATOM 0 HD11 ILE A 67 80.870 -10.153 -3.179 1.00 1.00 H new ATOM 0 HD12 ILE A 67 81.126 -8.443 -2.760 1.00 1.00 H new ATOM 0 HD13 ILE A 67 80.139 -9.480 -1.703 1.00 1.00 H new ATOM 995 N CYS A 68 75.519 -5.651 -3.471 1.00 1.00 N ATOM 996 CA CYS A 68 74.842 -4.464 -2.875 1.00 1.00 C ATOM 997 C CYS A 68 74.464 -4.778 -1.420 1.00 1.00 C ATOM 998 O CYS A 68 73.730 -5.709 -1.154 1.00 1.00 O ATOM 999 CB CYS A 68 73.581 -4.137 -3.688 1.00 1.00 C ATOM 1000 SG CYS A 68 73.810 -2.561 -4.548 1.00 1.00 S ATOM 0 H CYS A 68 74.933 -6.233 -4.069 1.00 1.00 H new ATOM 0 HA CYS A 68 75.511 -3.604 -2.895 1.00 1.00 H new ATOM 0 HB2 CYS A 68 73.383 -4.931 -4.408 1.00 1.00 H new ATOM 0 HB3 CYS A 68 72.715 -4.081 -3.029 1.00 1.00 H new ATOM 0 HG CYS A 68 72.924 -1.706 -4.131 1.00 1.00 H new ATOM 1005 N PRO A 69 74.978 -4.020 -0.476 1.00 1.00 N ATOM 1006 CA PRO A 69 74.714 -4.226 0.978 1.00 1.00 C ATOM 1007 C PRO A 69 73.324 -4.792 1.303 1.00 1.00 C ATOM 1008 O PRO A 69 73.209 -5.828 1.928 1.00 1.00 O ATOM 1009 CB PRO A 69 74.877 -2.821 1.539 1.00 1.00 C ATOM 1010 CG PRO A 69 75.966 -2.221 0.710 1.00 1.00 C ATOM 1011 CD PRO A 69 75.871 -2.867 -0.681 1.00 1.00 C ATOM 0 HA PRO A 69 75.384 -4.973 1.403 1.00 1.00 H new ATOM 0 HB2 PRO A 69 73.953 -2.249 1.457 1.00 1.00 H new ATOM 0 HB3 PRO A 69 75.146 -2.842 2.595 1.00 1.00 H new ATOM 0 HG2 PRO A 69 75.850 -1.139 0.643 1.00 1.00 H new ATOM 0 HG3 PRO A 69 76.942 -2.409 1.158 1.00 1.00 H new ATOM 0 HD2 PRO A 69 75.465 -2.173 -1.417 1.00 1.00 H new ATOM 0 HD3 PRO A 69 76.850 -3.180 -1.044 1.00 1.00 H new ATOM 1019 N TRP A 70 72.265 -4.130 0.917 1.00 1.00 N ATOM 1020 CA TRP A 70 70.912 -4.665 1.256 1.00 1.00 C ATOM 1021 C TRP A 70 70.743 -6.060 0.657 1.00 1.00 C ATOM 1022 O TRP A 70 69.721 -6.695 0.823 1.00 1.00 O ATOM 1023 CB TRP A 70 69.814 -3.732 0.726 1.00 1.00 C ATOM 1024 CG TRP A 70 69.890 -3.656 -0.765 1.00 1.00 C ATOM 1025 CD1 TRP A 70 69.817 -4.716 -1.602 1.00 1.00 C ATOM 1026 CD2 TRP A 70 70.052 -2.478 -1.609 1.00 1.00 C ATOM 1027 NE1 TRP A 70 69.924 -4.266 -2.905 1.00 1.00 N ATOM 1028 CE2 TRP A 70 70.070 -2.895 -2.963 1.00 1.00 C ATOM 1029 CE3 TRP A 70 70.183 -1.106 -1.336 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 70.214 -1.978 -4.008 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 70.327 -0.183 -2.383 1.00 1.00 C ATOM 1032 CH2 TRP A 70 70.343 -0.617 -3.715 1.00 1.00 C ATOM 0 H TRP A 70 72.275 -3.256 0.390 1.00 1.00 H new ATOM 0 HA TRP A 70 70.822 -4.724 2.341 1.00 1.00 H new ATOM 0 HB2 TRP A 70 68.834 -4.099 1.031 1.00 1.00 H new ATOM 0 HB3 TRP A 70 69.930 -2.737 1.156 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.695 -5.746 -1.301 1.00 1.00 H new ATOM 0 HE1 TRP A 70 69.898 -4.874 -3.724 1.00 1.00 H new ATOM 0 HE3 TRP A 70 70.173 -0.759 -0.313 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 70.226 -2.318 -5.033 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 70.426 0.869 -2.161 1.00 1.00 H new ATOM 0 HH2 TRP A 70 70.455 0.100 -4.515 1.00 1.00 H new ATOM 1043 N GLU A 71 71.738 -6.543 -0.035 1.00 1.00 N ATOM 1044 CA GLU A 71 71.643 -7.902 -0.644 1.00 1.00 C ATOM 1045 C GLU A 71 72.501 -8.878 0.163 1.00 1.00 C ATOM 1046 O GLU A 71 72.178 -10.042 0.295 1.00 1.00 O ATOM 1047 CB GLU A 71 72.147 -7.844 -2.090 1.00 1.00 C ATOM 1048 CG GLU A 71 71.566 -9.018 -2.881 1.00 1.00 C ATOM 1049 CD GLU A 71 72.063 -8.955 -4.327 1.00 1.00 C ATOM 1050 OE1 GLU A 71 71.559 -8.129 -5.070 1.00 1.00 O ATOM 1051 OE2 GLU A 71 72.937 -9.735 -4.666 1.00 1.00 O ATOM 0 H GLU A 71 72.617 -6.054 -0.206 1.00 1.00 H new ATOM 0 HA GLU A 71 70.607 -8.240 -0.635 1.00 1.00 H new ATOM 0 HB2 GLU A 71 71.854 -6.901 -2.551 1.00 1.00 H new ATOM 0 HB3 GLU A 71 73.236 -7.883 -2.108 1.00 1.00 H new ATOM 0 HG2 GLU A 71 71.864 -9.961 -2.424 1.00 1.00 H new ATOM 0 HG3 GLU A 71 70.477 -8.982 -2.858 1.00 1.00 H new ATOM 1058 N ALA A 72 73.593 -8.411 0.707 1.00 1.00 N ATOM 1059 CA ALA A 72 74.472 -9.310 1.508 1.00 1.00 C ATOM 1060 C ALA A 72 73.857 -9.523 2.894 1.00 1.00 C ATOM 1061 O ALA A 72 73.423 -10.607 3.231 1.00 1.00 O ATOM 1062 CB ALA A 72 75.854 -8.671 1.657 1.00 1.00 C ATOM 0 H ALA A 72 73.914 -7.446 0.631 1.00 1.00 H new ATOM 0 HA ALA A 72 74.568 -10.270 1.001 1.00 1.00 H new ATOM 0 HB1 ALA A 72 76.497 -9.328 2.243 1.00 1.00 H new ATOM 0 HB2 ALA A 72 76.293 -8.518 0.671 1.00 1.00 H new ATOM 0 HB3 ALA A 72 75.758 -7.711 2.164 1.00 1.00 H new ATOM 1068 N CYS A 73 73.819 -8.497 3.701 1.00 1.00 N ATOM 1069 CA CYS A 73 73.234 -8.642 5.064 1.00 1.00 C ATOM 1070 C CYS A 73 71.717 -8.822 4.951 1.00 1.00 C ATOM 1071 O CYS A 73 71.089 -9.418 5.802 1.00 1.00 O ATOM 1072 CB CYS A 73 73.546 -7.390 5.893 1.00 1.00 C ATOM 1073 SG CYS A 73 73.948 -6.017 4.784 1.00 1.00 S ATOM 0 H CYS A 73 74.168 -7.565 3.475 1.00 1.00 H new ATOM 0 HA CYS A 73 73.666 -9.514 5.555 1.00 1.00 H new ATOM 0 HB2 CYS A 73 72.690 -7.130 6.515 1.00 1.00 H new ATOM 0 HB3 CYS A 73 74.381 -7.585 6.566 1.00 1.00 H new ATOM 0 HG CYS A 73 73.267 -6.135 3.683 1.00 1.00 H new ATOM 1078 N ASN A 74 71.125 -8.312 3.906 1.00 1.00 N ATOM 1079 CA ASN A 74 69.651 -8.458 3.740 1.00 1.00 C ATOM 1080 C ASN A 74 68.932 -7.722 4.874 1.00 1.00 C ATOM 1081 O ASN A 74 67.720 -7.633 4.900 1.00 1.00 O ATOM 1082 CB ASN A 74 69.279 -9.944 3.773 1.00 1.00 C ATOM 1083 CG ASN A 74 70.403 -10.765 3.138 1.00 1.00 C ATOM 1084 OD1 ASN A 74 71.229 -10.234 2.422 1.00 1.00 O ATOM 1085 ND2 ASN A 74 70.470 -12.047 3.372 1.00 1.00 N ATOM 0 H ASN A 74 71.598 -7.801 3.160 1.00 1.00 H new ATOM 0 HA ASN A 74 69.348 -8.030 2.784 1.00 1.00 H new ATOM 0 HB2 ASN A 74 69.115 -10.266 4.801 1.00 1.00 H new ATOM 0 HB3 ASN A 74 68.345 -10.108 3.235 1.00 1.00 H new ATOM 0 HD21 ASN A 74 71.216 -12.603 2.954 1.00 1.00 H new ATOM 0 HD22 ASN A 74 69.777 -12.493 3.973 1.00 1.00 H new ATOM 1092 N HIS A 75 69.669 -7.195 5.813 1.00 1.00 N ATOM 1093 CA HIS A 75 69.029 -6.465 6.944 1.00 1.00 C ATOM 1094 C HIS A 75 70.045 -5.493 7.550 1.00 1.00 C ATOM 1095 O HIS A 75 71.037 -5.897 8.125 1.00 1.00 O ATOM 1096 CB HIS A 75 68.576 -7.476 8.011 1.00 1.00 C ATOM 1097 CG HIS A 75 67.115 -7.276 8.305 1.00 1.00 C ATOM 1098 ND1 HIS A 75 66.338 -6.145 8.372 1.00 1.00 N flip ATOM 1099 CD2 HIS A 75 66.264 -8.337 8.578 1.00 1.00 C flip ATOM 1100 CE1 HIS A 75 65.029 -6.500 8.682 1.00 1.00 C flip ATOM 1101 NE2 HIS A 75 65.037 -7.830 8.795 1.00 1.00 N flip ATOM 0 H HIS A 75 70.688 -7.238 5.846 1.00 1.00 H new ATOM 0 HA HIS A 75 68.163 -5.909 6.585 1.00 1.00 H new ATOM 0 HB2 HIS A 75 68.751 -8.493 7.661 1.00 1.00 H new ATOM 0 HB3 HIS A 75 69.162 -7.347 8.921 1.00 1.00 H new ATOM 0 HD2 HIS A 75 66.537 -9.381 8.610 1.00 1.00 H new ATOM 0 HE1 HIS A 75 64.184 -5.839 8.805 1.00 1.00 H new ATOM 0 HE2 HIS A 75 64.215 -8.392 9.018 1.00 1.00 H new ATOM 1110 N CYS A 76 69.809 -4.217 7.426 1.00 1.00 N ATOM 1111 CA CYS A 76 70.765 -3.227 7.995 1.00 1.00 C ATOM 1112 C CYS A 76 71.036 -3.564 9.462 1.00 1.00 C ATOM 1113 O CYS A 76 71.911 -2.998 10.088 1.00 1.00 O ATOM 1114 CB CYS A 76 70.165 -1.823 7.894 1.00 1.00 C ATOM 1115 SG CYS A 76 70.227 -1.264 6.174 1.00 1.00 S ATOM 0 H CYS A 76 68.997 -3.817 6.956 1.00 1.00 H new ATOM 0 HA CYS A 76 71.701 -3.262 7.437 1.00 1.00 H new ATOM 0 HB2 CYS A 76 69.134 -1.830 8.249 1.00 1.00 H new ATOM 0 HB3 CYS A 76 70.717 -1.133 8.532 1.00 1.00 H new ATOM 0 HG CYS A 76 69.715 -0.072 6.086 1.00 1.00 H new ATOM 1120 N GLU A 77 70.294 -4.484 10.017 1.00 1.00 N ATOM 1121 CA GLU A 77 70.513 -4.858 11.443 1.00 1.00 C ATOM 1122 C GLU A 77 71.815 -5.653 11.567 1.00 1.00 C ATOM 1123 O GLU A 77 72.704 -5.292 12.312 1.00 1.00 O ATOM 1124 CB GLU A 77 69.341 -5.713 11.934 1.00 1.00 C ATOM 1125 CG GLU A 77 68.156 -4.808 12.277 1.00 1.00 C ATOM 1126 CD GLU A 77 67.662 -4.110 11.009 1.00 1.00 C ATOM 1127 OE1 GLU A 77 68.328 -3.188 10.567 1.00 1.00 O ATOM 1128 OE2 GLU A 77 66.627 -4.509 10.501 1.00 1.00 O ATOM 0 H GLU A 77 69.546 -4.992 9.545 1.00 1.00 H new ATOM 0 HA GLU A 77 70.580 -3.955 12.050 1.00 1.00 H new ATOM 0 HB2 GLU A 77 69.054 -6.430 11.165 1.00 1.00 H new ATOM 0 HB3 GLU A 77 69.639 -6.288 12.811 1.00 1.00 H new ATOM 0 HG2 GLU A 77 67.351 -5.396 12.718 1.00 1.00 H new ATOM 0 HG3 GLU A 77 68.453 -4.068 13.020 1.00 1.00 H new ATOM 1135 N LEU A 78 71.937 -6.734 10.843 1.00 1.00 N ATOM 1136 CA LEU A 78 73.185 -7.546 10.923 1.00 1.00 C ATOM 1137 C LEU A 78 74.397 -6.621 10.788 1.00 1.00 C ATOM 1138 O LEU A 78 74.421 -5.731 9.962 1.00 1.00 O ATOM 1139 CB LEU A 78 73.201 -8.579 9.790 1.00 1.00 C ATOM 1140 CG LEU A 78 72.445 -9.833 10.231 1.00 1.00 C ATOM 1141 CD1 LEU A 78 70.997 -9.466 10.566 1.00 1.00 C ATOM 1142 CD2 LEU A 78 72.460 -10.861 9.098 1.00 1.00 C ATOM 0 H LEU A 78 71.228 -7.089 10.201 1.00 1.00 H new ATOM 0 HA LEU A 78 73.223 -8.063 11.882 1.00 1.00 H new ATOM 0 HB2 LEU A 78 72.741 -8.160 8.895 1.00 1.00 H new ATOM 0 HB3 LEU A 78 74.229 -8.834 9.530 1.00 1.00 H new ATOM 0 HG LEU A 78 72.926 -10.255 11.113 1.00 1.00 H new ATOM 0 HD11 LEU A 78 70.458 -10.360 10.880 1.00 1.00 H new ATOM 0 HD12 LEU A 78 70.985 -8.733 11.372 1.00 1.00 H new ATOM 0 HD13 LEU A 78 70.515 -9.044 9.684 1.00 1.00 H new ATOM 0 HD21 LEU A 78 71.921 -11.755 9.411 1.00 1.00 H new ATOM 0 HD22 LEU A 78 71.979 -10.438 8.216 1.00 1.00 H new ATOM 0 HD23 LEU A 78 73.490 -11.123 8.858 1.00 1.00 H new