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= -1.05! USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.114 USER MOD Single : A 68 CYS SG : rot 180:sc= -7.67! USER MOD Single : A 73 CYS SG : rot 180:sc= 0.121 USER MOD Single : A 74 ASN :FLIP amide:sc= -0.694 F(o=-3.5!,f=-0.69) USER MOD Single : A 75 HIS : no HD1:sc= -1.11 K(o=-1.1,f=-1.8!) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 65.707 8.489 -1.088 1.00 1.00 N ATOM 878 CA GLY A 59 65.810 7.356 -2.052 1.00 1.00 C ATOM 879 C GLY A 59 65.755 6.031 -1.291 1.00 1.00 C ATOM 880 O GLY A 59 66.644 5.707 -0.529 1.00 1.00 O ATOM 0 HA2 GLY A 59 64.997 7.406 -2.776 1.00 1.00 H new ATOM 0 HA3 GLY A 59 66.741 7.426 -2.614 1.00 1.00 H new ATOM 884 N CYS A 60 64.716 5.263 -1.487 1.00 1.00 N ATOM 885 CA CYS A 60 64.605 3.961 -0.768 1.00 1.00 C ATOM 886 C CYS A 60 64.964 4.167 0.706 1.00 1.00 C ATOM 887 O CYS A 60 65.284 3.233 1.414 1.00 1.00 O ATOM 888 CB CYS A 60 65.563 2.941 -1.394 1.00 1.00 C ATOM 889 SG CYS A 60 66.130 3.553 -3.000 1.00 1.00 S ATOM 0 H CYS A 60 63.941 5.481 -2.113 1.00 1.00 H new ATOM 0 HA CYS A 60 63.584 3.587 -0.847 1.00 1.00 H new ATOM 0 HB2 CYS A 60 66.415 2.774 -0.735 1.00 1.00 H new ATOM 0 HB3 CYS A 60 65.061 1.981 -1.515 1.00 1.00 H new ATOM 0 HG CYS A 60 66.944 2.690 -3.531 1.00 1.00 H new ATOM 894 N GLY A 61 64.919 5.387 1.168 1.00 1.00 N ATOM 895 CA GLY A 61 65.262 5.666 2.591 1.00 1.00 C ATOM 896 C GLY A 61 64.591 4.636 3.501 1.00 1.00 C ATOM 897 O GLY A 61 65.244 3.935 4.243 1.00 1.00 O ATOM 0 H GLY A 61 64.658 6.206 0.618 1.00 1.00 H new ATOM 0 HA2 GLY A 61 66.343 5.634 2.726 1.00 1.00 H new ATOM 0 HA3 GLY A 61 64.936 6.670 2.862 1.00 1.00 H new ATOM 901 N THR A 62 63.292 4.541 3.453 1.00 1.00 N ATOM 902 CA THR A 62 62.579 3.560 4.322 1.00 1.00 C ATOM 903 C THR A 62 63.318 2.219 4.318 1.00 1.00 C ATOM 904 O THR A 62 63.486 1.590 5.344 1.00 1.00 O ATOM 905 CB THR A 62 61.159 3.363 3.794 1.00 1.00 C ATOM 906 OG1 THR A 62 60.400 2.629 4.744 1.00 1.00 O ATOM 907 CG2 THR A 62 61.206 2.595 2.472 1.00 1.00 C ATOM 0 H THR A 62 62.691 5.101 2.849 1.00 1.00 H new ATOM 0 HA THR A 62 62.545 3.941 5.343 1.00 1.00 H new ATOM 0 HB THR A 62 60.694 4.335 3.630 1.00 1.00 H new ATOM 0 HG1 THR A 62 59.488 2.503 4.407 1.00 1.00 H new ATOM 0 HG21 THR A 62 60.192 2.455 2.096 1.00 1.00 H new ATOM 0 HG22 THR A 62 61.788 3.160 1.744 1.00 1.00 H new ATOM 0 HG23 THR A 62 61.671 1.622 2.633 1.00 1.00 H new ATOM 915 N ASP A 63 63.757 1.774 3.174 1.00 1.00 N ATOM 916 CA ASP A 63 64.480 0.474 3.111 1.00 1.00 C ATOM 917 C ASP A 63 65.758 0.555 3.951 1.00 1.00 C ATOM 918 O ASP A 63 66.554 -0.360 3.967 1.00 1.00 O ATOM 919 CB ASP A 63 64.844 0.162 1.657 1.00 1.00 C ATOM 920 CG ASP A 63 65.344 -1.280 1.554 1.00 1.00 C ATOM 921 OD1 ASP A 63 64.774 -2.133 2.213 1.00 1.00 O ATOM 922 OD2 ASP A 63 66.290 -1.507 0.817 1.00 1.00 O ATOM 0 H ASP A 63 63.646 2.254 2.281 1.00 1.00 H new ATOM 0 HA ASP A 63 63.839 -0.315 3.503 1.00 1.00 H new ATOM 0 HB2 ASP A 63 63.975 0.303 1.015 1.00 1.00 H new ATOM 0 HB3 ASP A 63 65.613 0.851 1.308 1.00 1.00 H new ATOM 927 N ILE A 64 65.959 1.643 4.647 1.00 1.00 N ATOM 928 CA ILE A 64 67.186 1.785 5.485 1.00 1.00 C ATOM 929 C ILE A 64 66.930 2.821 6.579 1.00 1.00 C ATOM 930 O ILE A 64 67.112 2.566 7.753 1.00 1.00 O ATOM 931 CB ILE A 64 68.365 2.233 4.599 1.00 1.00 C ATOM 932 CG1 ILE A 64 69.485 2.785 5.484 1.00 1.00 C ATOM 933 CG2 ILE A 64 67.895 3.324 3.635 1.00 1.00 C ATOM 934 CD1 ILE A 64 70.727 3.050 4.631 1.00 1.00 C ATOM 0 H ILE A 64 65.325 2.441 4.671 1.00 1.00 H new ATOM 0 HA ILE A 64 67.432 0.828 5.946 1.00 1.00 H new ATOM 0 HB ILE A 64 68.735 1.380 4.030 1.00 1.00 H new ATOM 0 HG12 ILE A 64 69.160 3.706 5.968 1.00 1.00 H new ATOM 0 HG13 ILE A 64 69.720 2.075 6.277 1.00 1.00 H new ATOM 0 HG21 ILE A 64 68.729 3.640 3.009 1.00 1.00 H new ATOM 0 HG22 ILE A 64 67.096 2.933 3.005 1.00 1.00 H new ATOM 0 HG23 ILE A 64 67.524 4.177 4.204 1.00 1.00 H new ATOM 0 HD11 ILE A 64 71.524 3.443 5.262 1.00 1.00 H new ATOM 0 HD12 ILE A 64 71.056 2.120 4.168 1.00 1.00 H new ATOM 0 HD13 ILE A 64 70.487 3.776 3.855 1.00 1.00 H new ATOM 946 N THR A 65 66.510 3.983 6.190 1.00 1.00 N ATOM 947 CA THR A 65 66.230 5.068 7.175 1.00 1.00 C ATOM 948 C THR A 65 67.543 5.524 7.819 1.00 1.00 C ATOM 949 O THR A 65 67.890 6.689 7.790 1.00 1.00 O ATOM 950 CB THR A 65 65.278 4.546 8.258 1.00 1.00 C ATOM 951 OG1 THR A 65 64.350 3.642 7.675 1.00 1.00 O ATOM 952 CG2 THR A 65 64.524 5.719 8.887 1.00 1.00 C ATOM 0 H THR A 65 66.344 4.238 5.216 1.00 1.00 H new ATOM 0 HA THR A 65 65.766 5.911 6.664 1.00 1.00 H new ATOM 0 HB THR A 65 65.852 4.032 9.029 1.00 1.00 H new ATOM 0 HG1 THR A 65 63.742 3.306 8.366 1.00 1.00 H new ATOM 0 HG21 THR A 65 63.848 5.346 9.656 1.00 1.00 H new ATOM 0 HG22 THR A 65 65.237 6.412 9.335 1.00 1.00 H new ATOM 0 HG23 THR A 65 63.949 6.236 8.119 1.00 1.00 H new ATOM 960 N VAL A 66 68.271 4.614 8.401 1.00 1.00 N ATOM 961 CA VAL A 66 69.562 4.978 9.054 1.00 1.00 C ATOM 962 C VAL A 66 70.511 3.784 8.942 1.00 1.00 C ATOM 963 O VAL A 66 71.618 3.898 8.455 1.00 1.00 O ATOM 964 CB VAL A 66 69.308 5.313 10.535 1.00 1.00 C ATOM 965 CG1 VAL A 66 69.539 6.807 10.768 1.00 1.00 C ATOM 966 CG2 VAL A 66 67.864 4.959 10.896 1.00 1.00 C ATOM 0 H VAL A 66 68.027 3.625 8.454 1.00 1.00 H new ATOM 0 HA VAL A 66 70.004 5.848 8.568 1.00 1.00 H new ATOM 0 HB VAL A 66 69.992 4.738 11.160 1.00 1.00 H new ATOM 0 HG11 VAL A 66 69.359 7.044 11.817 1.00 1.00 H new ATOM 0 HG12 VAL A 66 70.567 7.061 10.510 1.00 1.00 H new ATOM 0 HG13 VAL A 66 68.856 7.383 10.144 1.00 1.00 H new ATOM 0 HG21 VAL A 66 67.683 5.196 11.944 1.00 1.00 H new ATOM 0 HG22 VAL A 66 67.181 5.534 10.271 1.00 1.00 H new ATOM 0 HG23 VAL A 66 67.698 3.895 10.730 1.00 1.00 H new ATOM 976 N ILE A 67 70.067 2.634 9.370 1.00 1.00 N ATOM 977 CA ILE A 67 70.912 1.412 9.272 1.00 1.00 C ATOM 978 C ILE A 67 70.055 0.280 8.722 1.00 1.00 C ATOM 979 O ILE A 67 69.343 -0.387 9.447 1.00 1.00 O ATOM 980 CB ILE A 67 71.449 1.011 10.647 1.00 1.00 C ATOM 981 CG1 ILE A 67 72.522 2.010 11.085 1.00 1.00 C ATOM 982 CG2 ILE A 67 72.060 -0.390 10.569 1.00 1.00 C ATOM 983 CD1 ILE A 67 72.783 1.855 12.585 1.00 1.00 C ATOM 0 H ILE A 67 69.147 2.488 9.787 1.00 1.00 H new ATOM 0 HA ILE A 67 71.759 1.613 8.616 1.00 1.00 H new ATOM 0 HB ILE A 67 70.633 1.011 11.370 1.00 1.00 H new ATOM 0 HG12 ILE A 67 73.442 1.840 10.526 1.00 1.00 H new ATOM 0 HG13 ILE A 67 72.198 3.027 10.865 1.00 1.00 H new ATOM 0 HG21 ILE A 67 72.443 -0.675 11.549 1.00 1.00 H new ATOM 0 HG22 ILE A 67 71.297 -1.103 10.256 1.00 1.00 H new ATOM 0 HG23 ILE A 67 72.876 -0.391 9.847 1.00 1.00 H new ATOM 0 HD11 ILE A 67 73.547 2.567 12.897 1.00 1.00 H new ATOM 0 HD12 ILE A 67 71.862 2.047 13.136 1.00 1.00 H new ATOM 0 HD13 ILE A 67 73.125 0.841 12.792 1.00 1.00 H new ATOM 995 N CYS A 68 70.117 0.060 7.446 1.00 1.00 N ATOM 996 CA CYS A 68 69.307 -1.027 6.838 1.00 1.00 C ATOM 997 C CYS A 68 69.799 -2.376 7.378 1.00 1.00 C ATOM 998 O CYS A 68 70.926 -2.766 7.143 1.00 1.00 O ATOM 999 CB CYS A 68 69.471 -0.980 5.313 1.00 1.00 C ATOM 1000 SG CYS A 68 70.902 0.045 4.893 1.00 1.00 S ATOM 0 H CYS A 68 70.696 0.587 6.792 1.00 1.00 H new ATOM 0 HA CYS A 68 68.254 -0.900 7.090 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.604 -1.988 4.919 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.571 -0.574 4.852 1.00 1.00 H new ATOM 0 HG CYS A 68 71.044 0.084 3.601 1.00 1.00 H new ATOM 1005 N PRO A 69 68.974 -3.085 8.117 1.00 1.00 N ATOM 1006 CA PRO A 69 69.372 -4.397 8.703 1.00 1.00 C ATOM 1007 C PRO A 69 69.634 -5.437 7.617 1.00 1.00 C ATOM 1008 O PRO A 69 70.059 -6.543 7.886 1.00 1.00 O ATOM 1009 CB PRO A 69 68.181 -4.805 9.581 1.00 1.00 C ATOM 1010 CG PRO A 69 67.022 -4.004 9.081 1.00 1.00 C ATOM 1011 CD PRO A 69 67.593 -2.722 8.469 1.00 1.00 C ATOM 0 HA PRO A 69 70.300 -4.325 9.270 1.00 1.00 H new ATOM 0 HB2 PRO A 69 67.983 -5.874 9.501 1.00 1.00 H new ATOM 0 HB3 PRO A 69 68.379 -4.595 10.632 1.00 1.00 H new ATOM 0 HG2 PRO A 69 66.456 -4.567 8.338 1.00 1.00 H new ATOM 0 HG3 PRO A 69 66.335 -3.770 9.895 1.00 1.00 H new ATOM 0 HD2 PRO A 69 67.026 -2.410 7.592 1.00 1.00 H new ATOM 0 HD3 PRO A 69 67.565 -1.894 9.177 1.00 1.00 H new ATOM 1019 N TRP A 70 69.390 -5.082 6.389 1.00 1.00 N ATOM 1020 CA TRP A 70 69.628 -6.034 5.276 1.00 1.00 C ATOM 1021 C TRP A 70 71.123 -6.044 4.945 1.00 1.00 C ATOM 1022 O TRP A 70 71.626 -6.975 4.351 1.00 1.00 O ATOM 1023 CB TRP A 70 68.811 -5.589 4.055 1.00 1.00 C ATOM 1024 CG TRP A 70 69.382 -6.201 2.816 1.00 1.00 C ATOM 1025 CD1 TRP A 70 69.846 -7.468 2.719 1.00 1.00 C ATOM 1026 CD2 TRP A 70 69.558 -5.598 1.501 1.00 1.00 C ATOM 1027 NE1 TRP A 70 70.295 -7.682 1.429 1.00 1.00 N ATOM 1028 CE2 TRP A 70 70.139 -6.561 0.639 1.00 1.00 C ATOM 1029 CE3 TRP A 70 69.273 -4.325 0.977 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 70.427 -6.267 -0.696 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 69.561 -4.028 -0.364 1.00 1.00 C ATOM 1032 CH2 TRP A 70 70.137 -4.995 -1.199 1.00 1.00 C ATOM 0 H TRP A 70 69.034 -4.168 6.108 1.00 1.00 H new ATOM 0 HA TRP A 70 69.319 -7.040 5.560 1.00 1.00 H new ATOM 0 HB2 TRP A 70 67.770 -5.889 4.173 1.00 1.00 H new ATOM 0 HB3 TRP A 70 68.823 -4.502 3.974 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.863 -8.194 3.519 1.00 1.00 H new ATOM 0 HE1 TRP A 70 70.693 -8.562 1.101 1.00 1.00 H new ATOM 0 HE3 TRP A 70 68.830 -3.571 1.610 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 70.870 -7.017 -1.335 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 69.337 -3.047 -0.756 1.00 1.00 H new ATOM 0 HH2 TRP A 70 70.357 -4.758 -2.230 1.00 1.00 H new ATOM 1043 N GLU A 71 71.847 -5.022 5.331 1.00 1.00 N ATOM 1044 CA GLU A 71 73.307 -5.002 5.029 1.00 1.00 C ATOM 1045 C GLU A 71 74.027 -4.060 5.996 1.00 1.00 C ATOM 1046 O GLU A 71 74.958 -3.372 5.627 1.00 1.00 O ATOM 1047 CB GLU A 71 73.533 -4.521 3.589 1.00 1.00 C ATOM 1048 CG GLU A 71 73.041 -5.587 2.608 1.00 1.00 C ATOM 1049 CD GLU A 71 73.606 -5.301 1.216 1.00 1.00 C ATOM 1050 OE1 GLU A 71 74.601 -4.599 1.135 1.00 1.00 O ATOM 1051 OE2 GLU A 71 73.035 -5.788 0.254 1.00 1.00 O ATOM 0 H GLU A 71 71.493 -4.210 5.837 1.00 1.00 H new ATOM 0 HA GLU A 71 73.705 -6.010 5.143 1.00 1.00 H new ATOM 0 HB2 GLU A 71 73.002 -3.584 3.420 1.00 1.00 H new ATOM 0 HB3 GLU A 71 74.592 -4.321 3.424 1.00 1.00 H new ATOM 0 HG2 GLU A 71 73.354 -6.576 2.943 1.00 1.00 H new ATOM 0 HG3 GLU A 71 71.951 -5.591 2.576 1.00 1.00 H new ATOM 1058 N ALA A 72 73.614 -4.027 7.233 1.00 1.00 N ATOM 1059 CA ALA A 72 74.290 -3.134 8.215 1.00 1.00 C ATOM 1060 C ALA A 72 75.775 -3.501 8.277 1.00 1.00 C ATOM 1061 O ALA A 72 76.149 -4.634 8.051 1.00 1.00 O ATOM 1062 CB ALA A 72 73.659 -3.320 9.597 1.00 1.00 C ATOM 0 H ALA A 72 72.840 -4.578 7.605 1.00 1.00 H new ATOM 0 HA ALA A 72 74.178 -2.094 7.907 1.00 1.00 H new ATOM 0 HB1 ALA A 72 74.155 -2.666 10.314 1.00 1.00 H new ATOM 0 HB2 ALA A 72 72.599 -3.070 9.550 1.00 1.00 H new ATOM 0 HB3 ALA A 72 73.773 -4.357 9.912 1.00 1.00 H new ATOM 1068 N CYS A 73 76.627 -2.558 8.575 1.00 1.00 N ATOM 1069 CA CYS A 73 78.082 -2.873 8.642 1.00 1.00 C ATOM 1070 C CYS A 73 78.304 -4.043 9.604 1.00 1.00 C ATOM 1071 O CYS A 73 78.555 -3.855 10.778 1.00 1.00 O ATOM 1072 CB CYS A 73 78.853 -1.646 9.136 1.00 1.00 C ATOM 1073 SG CYS A 73 77.853 -0.751 10.350 1.00 1.00 S ATOM 0 H CYS A 73 76.380 -1.588 8.774 1.00 1.00 H new ATOM 0 HA CYS A 73 78.441 -3.145 7.649 1.00 1.00 H new ATOM 0 HB2 CYS A 73 79.798 -1.953 9.584 1.00 1.00 H new ATOM 0 HB3 CYS A 73 79.095 -0.994 8.297 1.00 1.00 H new ATOM 0 HG CYS A 73 78.509 0.289 10.771 1.00 1.00 H new ATOM 1078 N ASN A 74 78.212 -5.248 9.112 1.00 1.00 N ATOM 1079 CA ASN A 74 78.418 -6.432 9.994 1.00 1.00 C ATOM 1080 C ASN A 74 79.914 -6.614 10.253 1.00 1.00 C ATOM 1081 O ASN A 74 80.591 -7.340 9.552 1.00 1.00 O ATOM 1082 CB ASN A 74 77.860 -7.683 9.310 1.00 1.00 C ATOM 1083 CG ASN A 74 76.332 -7.608 9.276 1.00 1.00 C ATOM 1084 OD1 ASN A 74 75.735 -6.528 9.699 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 75.676 -8.542 8.861 1.00 1.00 N flip ATOM 0 H ASN A 74 78.003 -5.464 8.137 1.00 1.00 H new ATOM 0 HA ASN A 74 77.900 -6.278 10.940 1.00 1.00 H new ATOM 0 HB2 ASN A 74 78.253 -7.762 8.297 1.00 1.00 H new ATOM 0 HB3 ASN A 74 78.179 -8.577 9.847 1.00 1.00 H new ATOM 0 HD21 ASN A 74 76.143 -9.386 8.530 1.00 1.00 H new ATOM 0 HD22 ASN A 74 74.658 -8.482 8.843 1.00 1.00 H new ATOM 1092 N HIS A 75 80.438 -5.956 11.250 1.00 1.00 N ATOM 1093 CA HIS A 75 81.892 -6.087 11.548 1.00 1.00 C ATOM 1094 C HIS A 75 82.692 -5.835 10.269 1.00 1.00 C ATOM 1095 O HIS A 75 83.864 -6.145 10.185 1.00 1.00 O ATOM 1096 CB HIS A 75 82.189 -7.496 12.066 1.00 1.00 C ATOM 1097 CG HIS A 75 83.634 -7.587 12.472 1.00 1.00 C ATOM 1098 ND1 HIS A 75 84.583 -8.230 11.691 1.00 1.00 N ATOM 1099 CD2 HIS A 75 84.309 -7.120 13.575 1.00 1.00 C ATOM 1100 CE1 HIS A 75 85.765 -8.136 12.326 1.00 1.00 C ATOM 1101 NE2 HIS A 75 85.652 -7.469 13.477 1.00 1.00 N ATOM 0 H HIS A 75 79.922 -5.333 11.871 1.00 1.00 H new ATOM 0 HA HIS A 75 82.174 -5.359 12.309 1.00 1.00 H new ATOM 0 HB2 HIS A 75 81.546 -7.725 12.916 1.00 1.00 H new ATOM 0 HB3 HIS A 75 81.970 -8.233 11.293 1.00 1.00 H new ATOM 0 HD2 HIS A 75 83.866 -6.568 14.391 1.00 1.00 H new ATOM 0 HE1 HIS A 75 86.690 -8.549 11.951 1.00 1.00 H new ATOM 0 HE2 HIS A 75 86.394 -7.259 14.144 1.00 1.00 H new ATOM 1110 N CYS A 76 82.066 -5.273 9.271 1.00 1.00 N ATOM 1111 CA CYS A 76 82.786 -4.998 7.997 1.00 1.00 C ATOM 1112 C CYS A 76 83.137 -6.322 7.313 1.00 1.00 C ATOM 1113 O CYS A 76 83.501 -7.288 7.955 1.00 1.00 O ATOM 1114 CB CYS A 76 84.067 -4.213 8.294 1.00 1.00 C ATOM 1115 SG CYS A 76 84.447 -3.128 6.896 1.00 1.00 S ATOM 0 H CYS A 76 81.085 -4.992 9.284 1.00 1.00 H new ATOM 0 HA CYS A 76 82.148 -4.410 7.337 1.00 1.00 H new ATOM 0 HB2 CYS A 76 83.943 -3.624 9.202 1.00 1.00 H new ATOM 0 HB3 CYS A 76 84.895 -4.900 8.471 1.00 1.00 H new ATOM 0 HG CYS A 76 85.533 -2.460 7.148 1.00 1.00 H new ATOM 1120 N GLU A 77 83.024 -6.372 6.014 1.00 1.00 N ATOM 1121 CA GLU A 77 83.342 -7.630 5.281 1.00 1.00 C ATOM 1122 C GLU A 77 84.741 -8.118 5.664 1.00 1.00 C ATOM 1123 O GLU A 77 84.925 -8.775 6.670 1.00 1.00 O ATOM 1124 CB GLU A 77 83.289 -7.365 3.775 1.00 1.00 C ATOM 1125 CG GLU A 77 81.830 -7.306 3.317 1.00 1.00 C ATOM 1126 CD GLU A 77 81.249 -8.720 3.281 1.00 1.00 C ATOM 1127 OE1 GLU A 77 81.931 -9.608 2.797 1.00 1.00 O ATOM 1128 OE2 GLU A 77 80.130 -8.892 3.737 1.00 1.00 O ATOM 0 H GLU A 77 82.724 -5.593 5.427 1.00 1.00 H new ATOM 0 HA GLU A 77 82.612 -8.395 5.546 1.00 1.00 H new ATOM 0 HB2 GLU A 77 83.792 -6.427 3.542 1.00 1.00 H new ATOM 0 HB3 GLU A 77 83.818 -8.152 3.238 1.00 1.00 H new ATOM 0 HG2 GLU A 77 81.250 -6.680 3.995 1.00 1.00 H new ATOM 0 HG3 GLU A 77 81.766 -6.850 2.329 1.00 1.00 H new ATOM 1135 N LEU A 78 85.728 -7.809 4.867 1.00 1.00 N ATOM 1136 CA LEU A 78 87.111 -8.265 5.185 1.00 1.00 C ATOM 1137 C LEU A 78 88.119 -7.488 4.330 1.00 1.00 C ATOM 1138 O LEU A 78 88.823 -6.625 4.817 1.00 1.00 O ATOM 1139 CB LEU A 78 87.229 -9.763 4.885 1.00 1.00 C ATOM 1140 CG LEU A 78 88.456 -10.337 5.596 1.00 1.00 C ATOM 1141 CD1 LEU A 78 88.077 -10.745 7.020 1.00 1.00 C ATOM 1142 CD2 LEU A 78 88.959 -11.563 4.832 1.00 1.00 C ATOM 0 H LEU A 78 85.637 -7.262 4.011 1.00 1.00 H new ATOM 0 HA LEU A 78 87.322 -8.085 6.239 1.00 1.00 H new ATOM 0 HB2 LEU A 78 86.329 -10.282 5.216 1.00 1.00 H new ATOM 0 HB3 LEU A 78 87.312 -9.923 3.810 1.00 1.00 H new ATOM 0 HG LEU A 78 89.241 -9.582 5.632 1.00 1.00 H new ATOM 0 HD11 LEU A 78 88.951 -11.154 7.526 1.00 1.00 H new ATOM 0 HD12 LEU A 78 87.717 -9.872 7.565 1.00 1.00 H new ATOM 0 HD13 LEU A 78 87.292 -11.500 6.985 1.00 1.00 H new ATOM 0 HD21 LEU A 78 89.833 -11.973 5.337 1.00 1.00 H new ATOM 0 HD22 LEU A 78 88.173 -12.317 4.797 1.00 1.00 H new ATOM 0 HD23 LEU A 78 89.230 -11.273 3.817 1.00 1.00 H new