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 46:sc= -0.104 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.572 USER MOD Single : A 65 THR OG1 : rot -64:sc= 1.16 USER MOD Single : A 68 CYS SG : rot 25:sc= 0.248 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -0.438 K(o=-0.44,f=-0.94) USER MOD Single : A 75 HIS : no HD1:sc= -7.01! C(o=-7!,f=-8.9!) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 67.393 11.064 1.967 1.00 1.00 N ATOM 878 CA GLY A 59 68.025 9.789 1.527 1.00 1.00 C ATOM 879 C GLY A 59 68.678 9.098 2.726 1.00 1.00 C ATOM 880 O GLY A 59 69.078 7.953 2.650 1.00 1.00 O ATOM 0 HA2 GLY A 59 67.275 9.135 1.082 1.00 1.00 H new ATOM 0 HA3 GLY A 59 68.772 9.988 0.758 1.00 1.00 H new ATOM 884 N CYS A 60 68.790 9.782 3.832 1.00 1.00 N ATOM 885 CA CYS A 60 69.420 9.157 5.029 1.00 1.00 C ATOM 886 C CYS A 60 69.256 10.082 6.237 1.00 1.00 C ATOM 887 O CYS A 60 70.034 10.993 6.442 1.00 1.00 O ATOM 888 CB CYS A 60 70.908 8.931 4.761 1.00 1.00 C ATOM 889 SG CYS A 60 71.632 10.438 4.068 1.00 1.00 S ATOM 0 H CYS A 60 68.474 10.743 3.958 1.00 1.00 H new ATOM 0 HA CYS A 60 68.937 8.202 5.235 1.00 1.00 H new ATOM 0 HB2 CYS A 60 71.418 8.662 5.686 1.00 1.00 H new ATOM 0 HB3 CYS A 60 71.042 8.099 4.069 1.00 1.00 H new ATOM 0 HG CYS A 60 71.242 11.466 4.762 1.00 1.00 H new ATOM 894 N GLY A 61 68.253 9.855 7.040 1.00 1.00 N ATOM 895 CA GLY A 61 68.047 10.722 8.235 1.00 1.00 C ATOM 896 C GLY A 61 66.814 10.248 9.005 1.00 1.00 C ATOM 897 O GLY A 61 66.606 10.612 10.146 1.00 1.00 O ATOM 0 H GLY A 61 67.568 9.108 6.921 1.00 1.00 H new ATOM 0 HA2 GLY A 61 68.926 10.687 8.879 1.00 1.00 H new ATOM 0 HA3 GLY A 61 67.919 11.760 7.927 1.00 1.00 H new ATOM 901 N THR A 62 65.994 9.437 8.393 1.00 1.00 N ATOM 902 CA THR A 62 64.774 8.940 9.091 1.00 1.00 C ATOM 903 C THR A 62 64.477 7.507 8.642 1.00 1.00 C ATOM 904 O THR A 62 64.327 6.612 9.450 1.00 1.00 O ATOM 905 CB THR A 62 63.584 9.840 8.744 1.00 1.00 C ATOM 906 OG1 THR A 62 63.010 9.410 7.518 1.00 1.00 O ATOM 907 CG2 THR A 62 64.059 11.288 8.608 1.00 1.00 C ATOM 0 H THR A 62 66.116 9.097 7.439 1.00 1.00 H new ATOM 0 HA THR A 62 64.940 8.957 10.168 1.00 1.00 H new ATOM 0 HB THR A 62 62.838 9.779 9.536 1.00 1.00 H new ATOM 0 HG1 THR A 62 62.247 9.983 7.295 1.00 1.00 H new ATOM 0 HG21 THR A 62 63.211 11.927 8.361 1.00 1.00 H new ATOM 0 HG22 THR A 62 64.499 11.616 9.550 1.00 1.00 H new ATOM 0 HG23 THR A 62 64.805 11.353 7.816 1.00 1.00 H new ATOM 915 N ASP A 63 64.388 7.283 7.360 1.00 1.00 N ATOM 916 CA ASP A 63 64.097 5.910 6.861 1.00 1.00 C ATOM 917 C ASP A 63 65.285 4.993 7.159 1.00 1.00 C ATOM 918 O ASP A 63 65.348 3.873 6.692 1.00 1.00 O ATOM 919 CB ASP A 63 63.857 5.957 5.351 1.00 1.00 C ATOM 920 CG ASP A 63 64.957 6.786 4.685 1.00 1.00 C ATOM 921 OD1 ASP A 63 66.040 6.853 5.242 1.00 1.00 O ATOM 922 OD2 ASP A 63 64.697 7.339 3.629 1.00 1.00 O ATOM 0 H ASP A 63 64.504 7.992 6.636 1.00 1.00 H new ATOM 0 HA ASP A 63 63.208 5.525 7.360 1.00 1.00 H new ATOM 0 HB2 ASP A 63 63.850 4.947 4.942 1.00 1.00 H new ATOM 0 HB3 ASP A 63 62.880 6.393 5.141 1.00 1.00 H new ATOM 927 N ILE A 64 66.229 5.456 7.933 1.00 1.00 N ATOM 928 CA ILE A 64 67.410 4.604 8.257 1.00 1.00 C ATOM 929 C ILE A 64 67.022 3.601 9.342 1.00 1.00 C ATOM 930 O ILE A 64 67.489 2.481 9.360 1.00 1.00 O ATOM 931 CB ILE A 64 68.576 5.492 8.740 1.00 1.00 C ATOM 932 CG1 ILE A 64 69.081 4.977 10.090 1.00 1.00 C ATOM 933 CG2 ILE A 64 68.090 6.934 8.896 1.00 1.00 C ATOM 934 CD1 ILE A 64 70.338 5.751 10.493 1.00 1.00 C ATOM 0 H ILE A 64 66.234 6.385 8.354 1.00 1.00 H new ATOM 0 HA ILE A 64 67.730 4.063 7.367 1.00 1.00 H new ATOM 0 HB ILE A 64 69.385 5.459 8.010 1.00 1.00 H new ATOM 0 HG12 ILE A 64 68.308 5.097 10.849 1.00 1.00 H new ATOM 0 HG13 ILE A 64 69.302 3.912 10.025 1.00 1.00 H new ATOM 0 HG21 ILE A 64 68.914 7.561 9.237 1.00 1.00 H new ATOM 0 HG22 ILE A 64 67.728 7.302 7.936 1.00 1.00 H new ATOM 0 HG23 ILE A 64 67.281 6.968 9.626 1.00 1.00 H new ATOM 0 HD11 ILE A 64 70.698 5.385 11.454 1.00 1.00 H new ATOM 0 HD12 ILE A 64 71.111 5.608 9.738 1.00 1.00 H new ATOM 0 HD13 ILE A 64 70.102 6.812 10.574 1.00 1.00 H new ATOM 946 N THR A 65 66.175 4.009 10.246 1.00 1.00 N ATOM 947 CA THR A 65 65.744 3.105 11.355 1.00 1.00 C ATOM 948 C THR A 65 66.880 2.140 11.712 1.00 1.00 C ATOM 949 O THR A 65 66.657 0.978 11.985 1.00 1.00 O ATOM 950 CB THR A 65 64.504 2.312 10.925 1.00 1.00 C ATOM 951 OG1 THR A 65 64.168 1.376 11.939 1.00 1.00 O ATOM 952 CG2 THR A 65 64.797 1.570 9.620 1.00 1.00 C ATOM 0 H THR A 65 65.758 4.939 10.266 1.00 1.00 H new ATOM 0 HA THR A 65 65.499 3.706 12.231 1.00 1.00 H new ATOM 0 HB THR A 65 63.670 2.997 10.771 1.00 1.00 H new ATOM 0 HG1 THR A 65 64.890 0.720 12.030 1.00 1.00 H new ATOM 0 HG21 THR A 65 63.915 1.007 9.316 1.00 1.00 H new ATOM 0 HG22 THR A 65 65.054 2.289 8.842 1.00 1.00 H new ATOM 0 HG23 THR A 65 65.631 0.884 9.771 1.00 1.00 H new ATOM 960 N VAL A 66 68.098 2.620 11.700 1.00 1.00 N ATOM 961 CA VAL A 66 69.265 1.747 12.027 1.00 1.00 C ATOM 962 C VAL A 66 69.428 0.684 10.938 1.00 1.00 C ATOM 963 O VAL A 66 70.528 0.307 10.584 1.00 1.00 O ATOM 964 CB VAL A 66 69.050 1.068 13.383 1.00 1.00 C ATOM 965 CG1 VAL A 66 70.376 0.492 13.883 1.00 1.00 C ATOM 966 CG2 VAL A 66 68.531 2.096 14.390 1.00 1.00 C ATOM 0 H VAL A 66 68.335 3.586 11.476 1.00 1.00 H new ATOM 0 HA VAL A 66 70.166 2.359 12.077 1.00 1.00 H new ATOM 0 HB VAL A 66 68.323 0.263 13.274 1.00 1.00 H new ATOM 0 HG11 VAL A 66 70.222 0.009 14.848 1.00 1.00 H new ATOM 0 HG12 VAL A 66 70.748 -0.240 13.166 1.00 1.00 H new ATOM 0 HG13 VAL A 66 71.104 1.296 13.992 1.00 1.00 H new ATOM 0 HG21 VAL A 66 68.378 1.614 15.356 1.00 1.00 H new ATOM 0 HG22 VAL A 66 69.259 2.900 14.497 1.00 1.00 H new ATOM 0 HG23 VAL A 66 67.586 2.507 14.036 1.00 1.00 H new ATOM 976 N ILE A 67 68.340 0.207 10.396 1.00 1.00 N ATOM 977 CA ILE A 67 68.420 -0.823 9.319 1.00 1.00 C ATOM 978 C ILE A 67 67.425 -0.465 8.215 1.00 1.00 C ATOM 979 O ILE A 67 66.277 -0.862 8.246 1.00 1.00 O ATOM 980 CB ILE A 67 68.082 -2.203 9.892 1.00 1.00 C ATOM 981 CG1 ILE A 67 69.195 -2.645 10.844 1.00 1.00 C ATOM 982 CG2 ILE A 67 67.958 -3.214 8.751 1.00 1.00 C ATOM 983 CD1 ILE A 67 68.761 -3.910 11.586 1.00 1.00 C ATOM 0 H ILE A 67 67.394 0.488 10.654 1.00 1.00 H new ATOM 0 HA ILE A 67 69.430 -0.849 8.911 1.00 1.00 H new ATOM 0 HB ILE A 67 67.138 -2.150 10.434 1.00 1.00 H new ATOM 0 HG12 ILE A 67 70.111 -2.835 10.285 1.00 1.00 H new ATOM 0 HG13 ILE A 67 69.415 -1.850 11.557 1.00 1.00 H new ATOM 0 HG21 ILE A 67 67.718 -4.196 9.159 1.00 1.00 H new ATOM 0 HG22 ILE A 67 67.166 -2.900 8.071 1.00 1.00 H new ATOM 0 HG23 ILE A 67 68.902 -3.268 8.209 1.00 1.00 H new ATOM 0 HD11 ILE A 67 69.554 -4.224 12.264 1.00 1.00 H new ATOM 0 HD12 ILE A 67 67.856 -3.704 12.157 1.00 1.00 H new ATOM 0 HD13 ILE A 67 68.563 -4.704 10.866 1.00 1.00 H new ATOM 995 N CYS A 68 67.856 0.281 7.240 1.00 1.00 N ATOM 996 CA CYS A 68 66.937 0.666 6.133 1.00 1.00 C ATOM 997 C CYS A 68 66.623 -0.569 5.284 1.00 1.00 C ATOM 998 O CYS A 68 67.431 -1.468 5.169 1.00 1.00 O ATOM 999 CB CYS A 68 67.617 1.721 5.262 1.00 1.00 C ATOM 1000 SG CYS A 68 69.154 1.045 4.587 1.00 1.00 S ATOM 0 H CYS A 68 68.807 0.642 7.160 1.00 1.00 H new ATOM 0 HA CYS A 68 66.012 1.070 6.544 1.00 1.00 H new ATOM 0 HB2 CYS A 68 66.953 2.023 4.452 1.00 1.00 H new ATOM 0 HB3 CYS A 68 67.827 2.614 5.851 1.00 1.00 H new ATOM 0 HG CYS A 68 69.071 -0.251 4.532 1.00 1.00 H new ATOM 1005 N PRO A 69 65.460 -0.621 4.686 1.00 1.00 N ATOM 1006 CA PRO A 69 65.058 -1.777 3.833 1.00 1.00 C ATOM 1007 C PRO A 69 65.999 -1.955 2.636 1.00 1.00 C ATOM 1008 O PRO A 69 66.033 -2.996 2.012 1.00 1.00 O ATOM 1009 CB PRO A 69 63.634 -1.431 3.368 1.00 1.00 C ATOM 1010 CG PRO A 69 63.488 0.040 3.583 1.00 1.00 C ATOM 1011 CD PRO A 69 64.410 0.406 4.748 1.00 1.00 C ATOM 0 HA PRO A 69 65.104 -2.720 4.379 1.00 1.00 H new ATOM 0 HB2 PRO A 69 63.490 -1.690 2.319 1.00 1.00 H new ATOM 0 HB3 PRO A 69 62.889 -1.986 3.938 1.00 1.00 H new ATOM 0 HG2 PRO A 69 63.762 0.592 2.684 1.00 1.00 H new ATOM 0 HG3 PRO A 69 62.454 0.297 3.812 1.00 1.00 H new ATOM 0 HD2 PRO A 69 64.822 1.409 4.635 1.00 1.00 H new ATOM 0 HD3 PRO A 69 63.882 0.384 5.701 1.00 1.00 H new ATOM 1019 N TRP A 70 66.771 -0.949 2.316 1.00 1.00 N ATOM 1020 CA TRP A 70 67.712 -1.075 1.165 1.00 1.00 C ATOM 1021 C TRP A 70 68.944 -1.865 1.612 1.00 1.00 C ATOM 1022 O TRP A 70 69.914 -1.982 0.893 1.00 1.00 O ATOM 1023 CB TRP A 70 68.144 0.317 0.675 1.00 1.00 C ATOM 1024 CG TRP A 70 67.139 1.335 1.110 1.00 1.00 C ATOM 1025 CD1 TRP A 70 65.797 1.167 1.071 1.00 1.00 C ATOM 1026 CD2 TRP A 70 67.369 2.670 1.648 1.00 1.00 C ATOM 1027 NE1 TRP A 70 65.189 2.313 1.549 1.00 1.00 N ATOM 1028 CE2 TRP A 70 66.114 3.268 1.918 1.00 1.00 C ATOM 1029 CE3 TRP A 70 68.531 3.412 1.924 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 66.018 4.559 2.444 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 68.438 4.708 2.453 1.00 1.00 C ATOM 1032 CH2 TRP A 70 67.186 5.281 2.713 1.00 1.00 C ATOM 0 H TRP A 70 66.790 -0.051 2.799 1.00 1.00 H new ATOM 0 HA TRP A 70 67.212 -1.595 0.347 1.00 1.00 H new ATOM 0 HB2 TRP A 70 69.126 0.566 1.076 1.00 1.00 H new ATOM 0 HB3 TRP A 70 68.233 0.320 -0.411 1.00 1.00 H new ATOM 0 HD1 TRP A 70 65.284 0.282 0.723 1.00 1.00 H new ATOM 0 HE1 TRP A 70 64.179 2.437 1.620 1.00 1.00 H new ATOM 0 HE3 TRP A 70 69.502 2.981 1.727 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 65.050 4.996 2.641 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 69.338 5.268 2.661 1.00 1.00 H new ATOM 0 HH2 TRP A 70 67.123 6.279 3.121 1.00 1.00 H new ATOM 1043 N GLU A 71 68.911 -2.408 2.797 1.00 1.00 N ATOM 1044 CA GLU A 71 70.077 -3.191 3.289 1.00 1.00 C ATOM 1045 C GLU A 71 70.052 -4.579 2.643 1.00 1.00 C ATOM 1046 O GLU A 71 71.075 -5.126 2.281 1.00 1.00 O ATOM 1047 CB GLU A 71 69.996 -3.322 4.818 1.00 1.00 C ATOM 1048 CG GLU A 71 70.954 -2.322 5.469 1.00 1.00 C ATOM 1049 CD GLU A 71 72.375 -2.889 5.449 1.00 1.00 C ATOM 1050 OE1 GLU A 71 72.729 -3.580 6.390 1.00 1.00 O ATOM 1051 OE2 GLU A 71 73.085 -2.622 4.493 1.00 1.00 O ATOM 0 H GLU A 71 68.127 -2.343 3.446 1.00 1.00 H new ATOM 0 HA GLU A 71 71.005 -2.684 3.025 1.00 1.00 H new ATOM 0 HB2 GLU A 71 68.976 -3.137 5.156 1.00 1.00 H new ATOM 0 HB3 GLU A 71 70.253 -4.337 5.120 1.00 1.00 H new ATOM 0 HG2 GLU A 71 70.923 -1.372 4.935 1.00 1.00 H new ATOM 0 HG3 GLU A 71 70.645 -2.122 6.495 1.00 1.00 H new ATOM 1058 N ALA A 72 68.888 -5.150 2.493 1.00 1.00 N ATOM 1059 CA ALA A 72 68.792 -6.500 1.866 1.00 1.00 C ATOM 1060 C ALA A 72 69.053 -6.383 0.361 1.00 1.00 C ATOM 1061 O ALA A 72 68.494 -7.110 -0.435 1.00 1.00 O ATOM 1062 CB ALA A 72 67.391 -7.069 2.098 1.00 1.00 C ATOM 0 H ALA A 72 67.998 -4.740 2.778 1.00 1.00 H new ATOM 0 HA ALA A 72 69.533 -7.163 2.313 1.00 1.00 H new ATOM 0 HB1 ALA A 72 67.319 -8.056 1.640 1.00 1.00 H new ATOM 0 HB2 ALA A 72 67.204 -7.151 3.169 1.00 1.00 H new ATOM 0 HB3 ALA A 72 66.650 -6.406 1.650 1.00 1.00 H new ATOM 1068 N CYS A 73 69.898 -5.469 -0.033 1.00 1.00 N ATOM 1069 CA CYS A 73 70.196 -5.297 -1.484 1.00 1.00 C ATOM 1070 C CYS A 73 71.203 -6.361 -1.930 1.00 1.00 C ATOM 1071 O CYS A 73 72.261 -6.053 -2.443 1.00 1.00 O ATOM 1072 CB CYS A 73 70.785 -3.902 -1.714 1.00 1.00 C ATOM 1073 SG CYS A 73 70.258 -3.282 -3.331 1.00 1.00 S ATOM 0 H CYS A 73 70.396 -4.832 0.589 1.00 1.00 H new ATOM 0 HA CYS A 73 69.279 -5.407 -2.063 1.00 1.00 H new ATOM 0 HB2 CYS A 73 70.456 -3.223 -0.928 1.00 1.00 H new ATOM 0 HB3 CYS A 73 71.873 -3.943 -1.665 1.00 1.00 H new ATOM 0 HG CYS A 73 70.756 -2.097 -3.525 1.00 1.00 H new ATOM 1078 N ASN A 74 70.890 -7.611 -1.738 1.00 1.00 N ATOM 1079 CA ASN A 74 71.841 -8.680 -2.152 1.00 1.00 C ATOM 1080 C ASN A 74 73.169 -8.472 -1.422 1.00 1.00 C ATOM 1081 O ASN A 74 74.178 -9.055 -1.766 1.00 1.00 O ATOM 1082 CB ASN A 74 72.070 -8.602 -3.664 1.00 1.00 C ATOM 1083 CG ASN A 74 70.767 -8.198 -4.357 1.00 1.00 C ATOM 1084 OD1 ASN A 74 70.604 -7.062 -4.755 1.00 1.00 O ATOM 1085 ND2 ASN A 74 69.826 -9.087 -4.518 1.00 1.00 N ATOM 0 H ASN A 74 70.022 -7.938 -1.315 1.00 1.00 H new ATOM 0 HA ASN A 74 71.431 -9.658 -1.901 1.00 1.00 H new ATOM 0 HB2 ASN A 74 72.853 -7.877 -3.887 1.00 1.00 H new ATOM 0 HB3 ASN A 74 72.411 -9.566 -4.041 1.00 1.00 H new ATOM 0 HD21 ASN A 74 68.953 -8.828 -4.978 1.00 1.00 H new ATOM 0 HD22 ASN A 74 69.963 -10.041 -4.184 1.00 1.00 H new ATOM 1092 N HIS A 75 73.171 -7.638 -0.415 1.00 1.00 N ATOM 1093 CA HIS A 75 74.423 -7.369 0.354 1.00 1.00 C ATOM 1094 C HIS A 75 75.602 -7.170 -0.608 1.00 1.00 C ATOM 1095 O HIS A 75 76.744 -7.153 -0.200 1.00 1.00 O ATOM 1096 CB HIS A 75 74.716 -8.538 1.310 1.00 1.00 C ATOM 1097 CG HIS A 75 74.253 -9.827 0.688 1.00 1.00 C ATOM 1098 ND1 HIS A 75 72.912 -10.170 0.610 1.00 1.00 N ATOM 1099 CD2 HIS A 75 74.941 -10.867 0.111 1.00 1.00 C ATOM 1100 CE1 HIS A 75 72.833 -11.369 0.006 1.00 1.00 C ATOM 1101 NE2 HIS A 75 74.040 -11.837 -0.317 1.00 1.00 N ATOM 0 H HIS A 75 72.351 -7.127 -0.089 1.00 1.00 H new ATOM 0 HA HIS A 75 74.288 -6.459 0.938 1.00 1.00 H new ATOM 0 HB2 HIS A 75 75.784 -8.588 1.523 1.00 1.00 H new ATOM 0 HB3 HIS A 75 74.209 -8.379 2.261 1.00 1.00 H new ATOM 0 HD2 HIS A 75 76.014 -10.923 0.006 1.00 1.00 H new ATOM 0 HE1 HIS A 75 71.907 -11.889 -0.193 1.00 1.00 H new ATOM 0 HE2 HIS A 75 74.257 -12.720 -0.780 1.00 1.00 H new ATOM 1110 N CYS A 76 75.334 -7.007 -1.877 1.00 1.00 N ATOM 1111 CA CYS A 76 76.439 -6.801 -2.859 1.00 1.00 C ATOM 1112 C CYS A 76 77.483 -7.909 -2.701 1.00 1.00 C ATOM 1113 O CYS A 76 78.186 -7.979 -1.713 1.00 1.00 O ATOM 1114 CB CYS A 76 77.096 -5.441 -2.611 1.00 1.00 C ATOM 1115 SG CYS A 76 76.069 -4.134 -3.327 1.00 1.00 S ATOM 0 H CYS A 76 74.395 -7.008 -2.276 1.00 1.00 H new ATOM 0 HA CYS A 76 76.033 -6.830 -3.870 1.00 1.00 H new ATOM 0 HB2 CYS A 76 77.220 -5.275 -1.541 1.00 1.00 H new ATOM 0 HB3 CYS A 76 78.091 -5.420 -3.055 1.00 1.00 H new ATOM 0 HG CYS A 76 76.626 -2.979 -3.114 1.00 1.00 H new ATOM 1120 N GLU A 77 77.595 -8.773 -3.672 1.00 1.00 N ATOM 1121 CA GLU A 77 78.596 -9.875 -3.582 1.00 1.00 C ATOM 1122 C GLU A 77 79.980 -9.294 -3.280 1.00 1.00 C ATOM 1123 O GLU A 77 80.292 -8.951 -2.158 1.00 1.00 O ATOM 1124 CB GLU A 77 78.644 -10.628 -4.913 1.00 1.00 C ATOM 1125 CG GLU A 77 77.278 -11.257 -5.195 1.00 1.00 C ATOM 1126 CD GLU A 77 76.306 -10.176 -5.670 1.00 1.00 C ATOM 1127 OE1 GLU A 77 76.515 -9.652 -6.752 1.00 1.00 O ATOM 1128 OE2 GLU A 77 75.369 -9.889 -4.944 1.00 1.00 O ATOM 0 H GLU A 77 77.036 -8.764 -4.525 1.00 1.00 H new ATOM 0 HA GLU A 77 78.308 -10.558 -2.783 1.00 1.00 H new ATOM 0 HB2 GLU A 77 78.915 -9.946 -5.719 1.00 1.00 H new ATOM 0 HB3 GLU A 77 79.412 -11.401 -4.878 1.00 1.00 H new ATOM 0 HG2 GLU A 77 77.373 -12.034 -5.954 1.00 1.00 H new ATOM 0 HG3 GLU A 77 76.894 -11.736 -4.295 1.00 1.00 H new ATOM 1135 N LEU A 78 80.813 -9.187 -4.280 1.00 1.00 N ATOM 1136 CA LEU A 78 82.183 -8.635 -4.069 1.00 1.00 C ATOM 1137 C LEU A 78 83.046 -9.667 -3.327 1.00 1.00 C ATOM 1138 O LEU A 78 83.642 -10.530 -3.941 1.00 1.00 O ATOM 1139 CB LEU A 78 82.099 -7.323 -3.272 1.00 1.00 C ATOM 1140 CG LEU A 78 83.288 -6.430 -3.630 1.00 1.00 C ATOM 1141 CD1 LEU A 78 82.955 -5.612 -4.880 1.00 1.00 C ATOM 1142 CD2 LEU A 78 83.581 -5.482 -2.466 1.00 1.00 C ATOM 0 H LEU A 78 80.602 -9.460 -5.240 1.00 1.00 H new ATOM 0 HA LEU A 78 82.644 -8.424 -5.034 1.00 1.00 H new ATOM 0 HB2 LEU A 78 81.164 -6.809 -3.496 1.00 1.00 H new ATOM 0 HB3 LEU A 78 82.099 -7.534 -2.203 1.00 1.00 H new ATOM 0 HG LEU A 78 84.163 -7.051 -3.824 1.00 1.00 H new ATOM 0 HD11 LEU A 78 83.802 -4.976 -5.135 1.00 1.00 H new ATOM 0 HD12 LEU A 78 82.745 -6.286 -5.710 1.00 1.00 H new ATOM 0 HD13 LEU A 78 82.080 -4.991 -4.686 1.00 1.00 H new ATOM 0 HD21 LEU A 78 84.428 -4.845 -2.720 1.00 1.00 H new ATOM 0 HD22 LEU A 78 82.706 -4.862 -2.273 1.00 1.00 H new ATOM 0 HD23 LEU A 78 83.818 -6.063 -1.575 1.00 1.00 H new