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 Set 1.1: A 74 ASN : amide:sc= -1.01! C(o=-1.2!,f=-5.2!) USER MOD Set 1.2: A 75 HIS : no HD1:sc= -0.177 X(o=-1.2,f=-0.85) USER MOD Single : A 60 CYS SG : rot 36:sc= 0.0336 USER MOD Single : A 62 THR OG1 : rot -73:sc= 0.908 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot -160:sc= -2.65! USER MOD Single : A 73 CYS SG : rot 180:sc= 0.183 USER MOD Single : A 76 CYS SG : rot -75:sc= -2.09! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 70.434 10.262 3.739 1.00 1.00 N ATOM 878 CA GLY A 59 70.090 10.652 5.135 1.00 1.00 C ATOM 879 C GLY A 59 70.355 9.474 6.074 1.00 1.00 C ATOM 880 O GLY A 59 69.501 9.073 6.839 1.00 1.00 O ATOM 0 HA2 GLY A 59 70.683 11.514 5.440 1.00 1.00 H new ATOM 0 HA3 GLY A 59 69.043 10.949 5.193 1.00 1.00 H new ATOM 884 N CYS A 60 71.535 8.919 6.022 1.00 1.00 N ATOM 885 CA CYS A 60 71.861 7.768 6.910 1.00 1.00 C ATOM 886 C CYS A 60 73.352 7.804 7.257 1.00 1.00 C ATOM 887 O CYS A 60 74.026 8.791 7.033 1.00 1.00 O ATOM 888 CB CYS A 60 71.524 6.458 6.189 1.00 1.00 C ATOM 889 SG CYS A 60 69.948 5.817 6.807 1.00 1.00 S ATOM 0 H CYS A 60 72.289 9.214 5.401 1.00 1.00 H new ATOM 0 HA CYS A 60 71.276 7.832 7.828 1.00 1.00 H new ATOM 0 HB2 CYS A 60 71.463 6.627 5.114 1.00 1.00 H new ATOM 0 HB3 CYS A 60 72.315 5.727 6.352 1.00 1.00 H new ATOM 0 HG CYS A 60 69.149 6.808 7.068 1.00 1.00 H new ATOM 894 N GLY A 61 73.872 6.738 7.805 1.00 1.00 N ATOM 895 CA GLY A 61 75.319 6.708 8.172 1.00 1.00 C ATOM 896 C GLY A 61 76.080 5.822 7.185 1.00 1.00 C ATOM 897 O GLY A 61 76.066 4.611 7.284 1.00 1.00 O ATOM 0 H GLY A 61 73.356 5.884 8.015 1.00 1.00 H new ATOM 0 HA2 GLY A 61 75.729 7.718 8.160 1.00 1.00 H new ATOM 0 HA3 GLY A 61 75.440 6.327 9.186 1.00 1.00 H new ATOM 901 N THR A 62 76.745 6.416 6.233 1.00 1.00 N ATOM 902 CA THR A 62 77.506 5.607 5.240 1.00 1.00 C ATOM 903 C THR A 62 78.238 6.542 4.277 1.00 1.00 C ATOM 904 O THR A 62 78.281 6.314 3.085 1.00 1.00 O ATOM 905 CB THR A 62 76.539 4.718 4.456 1.00 1.00 C ATOM 906 OG1 THR A 62 77.164 4.284 3.257 1.00 1.00 O ATOM 907 CG2 THR A 62 75.275 5.510 4.118 1.00 1.00 C ATOM 0 H THR A 62 76.794 7.426 6.100 1.00 1.00 H new ATOM 0 HA THR A 62 78.231 4.981 5.760 1.00 1.00 H new ATOM 0 HB THR A 62 76.270 3.851 5.060 1.00 1.00 H new ATOM 0 HG1 THR A 62 77.222 5.034 2.629 1.00 1.00 H new ATOM 0 HG21 THR A 62 74.587 4.876 3.559 1.00 1.00 H new ATOM 0 HG22 THR A 62 74.796 5.842 5.039 1.00 1.00 H new ATOM 0 HG23 THR A 62 75.540 6.378 3.514 1.00 1.00 H new ATOM 915 N ASP A 63 78.817 7.594 4.785 1.00 1.00 N ATOM 916 CA ASP A 63 79.548 8.543 3.900 1.00 1.00 C ATOM 917 C ASP A 63 80.824 7.879 3.386 1.00 1.00 C ATOM 918 O ASP A 63 81.917 8.349 3.629 1.00 1.00 O ATOM 919 CB ASP A 63 79.919 9.797 4.695 1.00 1.00 C ATOM 920 CG ASP A 63 80.571 9.389 6.018 1.00 1.00 C ATOM 921 OD1 ASP A 63 79.981 8.588 6.724 1.00 1.00 O ATOM 922 OD2 ASP A 63 81.649 9.885 6.302 1.00 1.00 O ATOM 0 H ASP A 63 78.816 7.838 5.775 1.00 1.00 H new ATOM 0 HA ASP A 63 78.912 8.817 3.058 1.00 1.00 H new ATOM 0 HB2 ASP A 63 80.603 10.418 4.117 1.00 1.00 H new ATOM 0 HB3 ASP A 63 79.029 10.396 4.886 1.00 1.00 H new ATOM 927 N ILE A 64 80.701 6.786 2.683 1.00 1.00 N ATOM 928 CA ILE A 64 81.914 6.104 2.170 1.00 1.00 C ATOM 929 C ILE A 64 82.889 5.880 3.318 1.00 1.00 C ATOM 930 O ILE A 64 83.826 6.628 3.509 1.00 1.00 O ATOM 931 CB ILE A 64 82.581 6.959 1.092 1.00 1.00 C ATOM 932 CG1 ILE A 64 81.632 7.106 -0.100 1.00 1.00 C ATOM 933 CG2 ILE A 64 83.875 6.284 0.632 1.00 1.00 C ATOM 934 CD1 ILE A 64 80.510 8.082 0.258 1.00 1.00 C ATOM 0 H ILE A 64 79.815 6.340 2.445 1.00 1.00 H new ATOM 0 HA ILE A 64 81.630 5.145 1.736 1.00 1.00 H new ATOM 0 HB ILE A 64 82.810 7.944 1.500 1.00 1.00 H new ATOM 0 HG12 ILE A 64 82.179 7.467 -0.971 1.00 1.00 H new ATOM 0 HG13 ILE A 64 81.213 6.136 -0.367 1.00 1.00 H new ATOM 0 HG21 ILE A 64 84.350 6.894 -0.136 1.00 1.00 H new ATOM 0 HG22 ILE A 64 84.551 6.177 1.480 1.00 1.00 H new ATOM 0 HG23 ILE A 64 83.647 5.299 0.224 1.00 1.00 H new ATOM 0 HD11 ILE A 64 79.834 8.187 -0.591 1.00 1.00 H new ATOM 0 HD12 ILE A 64 79.957 7.702 1.117 1.00 1.00 H new ATOM 0 HD13 ILE A 64 80.938 9.054 0.503 1.00 1.00 H new ATOM 946 N THR A 65 82.684 4.842 4.074 1.00 1.00 N ATOM 947 CA THR A 65 83.612 4.553 5.195 1.00 1.00 C ATOM 948 C THR A 65 84.913 4.050 4.588 1.00 1.00 C ATOM 949 O THR A 65 85.480 3.065 5.018 1.00 1.00 O ATOM 950 CB THR A 65 83.014 3.477 6.105 1.00 1.00 C ATOM 951 OG1 THR A 65 81.811 3.963 6.682 1.00 1.00 O ATOM 952 CG2 THR A 65 84.011 3.131 7.213 1.00 1.00 C ATOM 0 H THR A 65 81.914 4.182 3.964 1.00 1.00 H new ATOM 0 HA THR A 65 83.784 5.448 5.793 1.00 1.00 H new ATOM 0 HB THR A 65 82.801 2.583 5.520 1.00 1.00 H new ATOM 0 HG1 THR A 65 81.426 3.275 7.264 1.00 1.00 H new ATOM 0 HG21 THR A 65 83.584 2.365 7.860 1.00 1.00 H new ATOM 0 HG22 THR A 65 84.934 2.758 6.769 1.00 1.00 H new ATOM 0 HG23 THR A 65 84.226 4.024 7.800 1.00 1.00 H new ATOM 960 N VAL A 66 85.373 4.720 3.571 1.00 1.00 N ATOM 961 CA VAL A 66 86.624 4.299 2.895 1.00 1.00 C ATOM 962 C VAL A 66 86.358 3.003 2.124 1.00 1.00 C ATOM 963 O VAL A 66 87.109 2.630 1.245 1.00 1.00 O ATOM 964 CB VAL A 66 87.729 4.080 3.940 1.00 1.00 C ATOM 965 CG1 VAL A 66 89.097 4.296 3.291 1.00 1.00 C ATOM 966 CG2 VAL A 66 87.548 5.076 5.088 1.00 1.00 C ATOM 0 H VAL A 66 84.929 5.550 3.177 1.00 1.00 H new ATOM 0 HA VAL A 66 86.951 5.073 2.201 1.00 1.00 H new ATOM 0 HB VAL A 66 87.667 3.062 4.326 1.00 1.00 H new ATOM 0 HG11 VAL A 66 89.880 4.141 4.033 1.00 1.00 H new ATOM 0 HG12 VAL A 66 89.227 3.588 2.472 1.00 1.00 H new ATOM 0 HG13 VAL A 66 89.160 5.313 2.905 1.00 1.00 H new ATOM 0 HG21 VAL A 66 88.331 4.922 5.830 1.00 1.00 H new ATOM 0 HG22 VAL A 66 87.610 6.093 4.701 1.00 1.00 H new ATOM 0 HG23 VAL A 66 86.573 4.923 5.552 1.00 1.00 H new ATOM 976 N ILE A 67 85.289 2.312 2.445 1.00 1.00 N ATOM 977 CA ILE A 67 84.975 1.040 1.724 1.00 1.00 C ATOM 978 C ILE A 67 83.477 0.958 1.397 1.00 1.00 C ATOM 979 O ILE A 67 82.657 0.747 2.268 1.00 1.00 O ATOM 980 CB ILE A 67 85.356 -0.163 2.602 1.00 1.00 C ATOM 981 CG1 ILE A 67 86.867 -0.391 2.523 1.00 1.00 C ATOM 982 CG2 ILE A 67 84.627 -1.412 2.103 1.00 1.00 C ATOM 983 CD1 ILE A 67 87.575 0.526 3.522 1.00 1.00 C ATOM 0 H ILE A 67 84.624 2.574 3.172 1.00 1.00 H new ATOM 0 HA ILE A 67 85.547 1.024 0.796 1.00 1.00 H new ATOM 0 HB ILE A 67 85.070 0.036 3.635 1.00 1.00 H new ATOM 0 HG12 ILE A 67 87.100 -1.433 2.742 1.00 1.00 H new ATOM 0 HG13 ILE A 67 87.223 -0.190 1.513 1.00 1.00 H new ATOM 0 HG21 ILE A 67 84.898 -2.265 2.726 1.00 1.00 H new ATOM 0 HG22 ILE A 67 83.550 -1.251 2.157 1.00 1.00 H new ATOM 0 HG23 ILE A 67 84.913 -1.612 1.070 1.00 1.00 H new ATOM 0 HD11 ILE A 67 88.651 0.363 3.466 1.00 1.00 H new ATOM 0 HD12 ILE A 67 87.352 1.566 3.283 1.00 1.00 H new ATOM 0 HD13 ILE A 67 87.227 0.303 4.531 1.00 1.00 H new ATOM 995 N CYS A 68 83.120 1.072 0.143 1.00 1.00 N ATOM 996 CA CYS A 68 81.685 0.945 -0.250 1.00 1.00 C ATOM 997 C CYS A 68 81.549 -0.258 -1.193 1.00 1.00 C ATOM 998 O CYS A 68 82.521 -0.708 -1.767 1.00 1.00 O ATOM 999 CB CYS A 68 81.226 2.227 -0.957 1.00 1.00 C ATOM 1000 SG CYS A 68 80.671 3.430 0.276 1.00 1.00 S ATOM 0 H CYS A 68 83.764 1.248 -0.628 1.00 1.00 H new ATOM 0 HA CYS A 68 81.062 0.797 0.632 1.00 1.00 H new ATOM 0 HB2 CYS A 68 82.044 2.644 -1.545 1.00 1.00 H new ATOM 0 HB3 CYS A 68 80.417 2.002 -1.652 1.00 1.00 H new ATOM 0 HG CYS A 68 79.910 4.316 -0.294 1.00 1.00 H new ATOM 1005 N PRO A 69 80.368 -0.807 -1.341 1.00 1.00 N ATOM 1006 CA PRO A 69 80.147 -2.001 -2.211 1.00 1.00 C ATOM 1007 C PRO A 69 80.847 -1.888 -3.566 1.00 1.00 C ATOM 1008 O PRO A 69 81.312 -2.865 -4.117 1.00 1.00 O ATOM 1009 CB PRO A 69 78.630 -2.044 -2.384 1.00 1.00 C ATOM 1010 CG PRO A 69 78.090 -1.413 -1.143 1.00 1.00 C ATOM 1011 CD PRO A 69 79.117 -0.364 -0.703 1.00 1.00 C ATOM 0 HA PRO A 69 80.562 -2.905 -1.765 1.00 1.00 H new ATOM 0 HB2 PRO A 69 78.317 -1.498 -3.274 1.00 1.00 H new ATOM 0 HB3 PRO A 69 78.273 -3.068 -2.496 1.00 1.00 H new ATOM 0 HG2 PRO A 69 77.121 -0.951 -1.333 1.00 1.00 H new ATOM 0 HG3 PRO A 69 77.940 -2.159 -0.363 1.00 1.00 H new ATOM 0 HD2 PRO A 69 78.833 0.636 -1.031 1.00 1.00 H new ATOM 0 HD3 PRO A 69 79.212 -0.328 0.382 1.00 1.00 H new ATOM 1019 N TRP A 70 80.924 -0.709 -4.108 1.00 1.00 N ATOM 1020 CA TRP A 70 81.594 -0.546 -5.425 1.00 1.00 C ATOM 1021 C TRP A 70 83.111 -0.494 -5.231 1.00 1.00 C ATOM 1022 O TRP A 70 83.807 0.201 -5.944 1.00 1.00 O ATOM 1023 CB TRP A 70 81.120 0.755 -6.079 1.00 1.00 C ATOM 1024 CG TRP A 70 79.734 0.572 -6.608 1.00 1.00 C ATOM 1025 CD1 TRP A 70 79.351 -0.402 -7.465 1.00 1.00 C ATOM 1026 CD2 TRP A 70 78.542 1.365 -6.331 1.00 1.00 C ATOM 1027 NE1 TRP A 70 78.002 -0.259 -7.732 1.00 1.00 N ATOM 1028 CE2 TRP A 70 77.458 0.815 -7.057 1.00 1.00 C ATOM 1029 CE3 TRP A 70 78.298 2.494 -5.530 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 76.177 1.369 -6.990 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 77.013 3.052 -5.459 1.00 1.00 C ATOM 1032 CH2 TRP A 70 75.955 2.492 -6.187 1.00 1.00 C ATOM 0 H TRP A 70 80.553 0.148 -3.698 1.00 1.00 H new ATOM 0 HA TRP A 70 81.341 -1.392 -6.065 1.00 1.00 H new ATOM 0 HB2 TRP A 70 81.139 1.567 -5.353 1.00 1.00 H new ATOM 0 HB3 TRP A 70 81.795 1.035 -6.888 1.00 1.00 H new ATOM 0 HD1 TRP A 70 79.994 -1.167 -7.874 1.00 1.00 H new ATOM 0 HE1 TRP A 70 77.473 -0.872 -8.352 1.00 1.00 H new ATOM 0 HE3 TRP A 70 79.106 2.935 -4.965 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 75.365 0.934 -7.554 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 76.838 3.919 -4.839 1.00 1.00 H new ATOM 0 HH2 TRP A 70 74.968 2.927 -6.128 1.00 1.00 H new ATOM 1043 N GLU A 71 83.639 -1.213 -4.271 1.00 1.00 N ATOM 1044 CA GLU A 71 85.116 -1.175 -4.056 1.00 1.00 C ATOM 1045 C GLU A 71 85.613 -2.504 -3.474 1.00 1.00 C ATOM 1046 O GLU A 71 86.204 -3.311 -4.162 1.00 1.00 O ATOM 1047 CB GLU A 71 85.462 -0.042 -3.080 1.00 1.00 C ATOM 1048 CG GLU A 71 85.362 1.306 -3.797 1.00 1.00 C ATOM 1049 CD GLU A 71 83.912 1.793 -3.769 1.00 1.00 C ATOM 1050 OE1 GLU A 71 83.097 1.131 -3.148 1.00 1.00 O ATOM 1051 OE2 GLU A 71 83.641 2.821 -4.368 1.00 1.00 O ATOM 0 H GLU A 71 83.118 -1.817 -3.635 1.00 1.00 H new ATOM 0 HA GLU A 71 85.601 -1.005 -5.017 1.00 1.00 H new ATOM 0 HB2 GLU A 71 84.782 -0.063 -2.228 1.00 1.00 H new ATOM 0 HB3 GLU A 71 86.469 -0.182 -2.688 1.00 1.00 H new ATOM 0 HG2 GLU A 71 86.011 2.036 -3.314 1.00 1.00 H new ATOM 0 HG3 GLU A 71 85.704 1.208 -4.827 1.00 1.00 H new ATOM 1058 N ALA A 72 85.406 -2.718 -2.202 1.00 1.00 N ATOM 1059 CA ALA A 72 85.895 -3.972 -1.551 1.00 1.00 C ATOM 1060 C ALA A 72 85.324 -5.221 -2.229 1.00 1.00 C ATOM 1061 O ALA A 72 85.203 -5.296 -3.435 1.00 1.00 O ATOM 1062 CB ALA A 72 85.480 -3.967 -0.082 1.00 1.00 C ATOM 0 H ALA A 72 84.916 -2.075 -1.581 1.00 1.00 H new ATOM 0 HA ALA A 72 86.981 -4.002 -1.645 1.00 1.00 H new ATOM 0 HB1 ALA A 72 85.833 -4.879 0.399 1.00 1.00 H new ATOM 0 HB2 ALA A 72 85.916 -3.101 0.416 1.00 1.00 H new ATOM 0 HB3 ALA A 72 84.393 -3.917 -0.011 1.00 1.00 H new ATOM 1068 N CYS A 73 84.997 -6.212 -1.442 1.00 1.00 N ATOM 1069 CA CYS A 73 84.456 -7.484 -1.997 1.00 1.00 C ATOM 1070 C CYS A 73 83.325 -7.181 -2.983 1.00 1.00 C ATOM 1071 O CYS A 73 82.178 -7.038 -2.609 1.00 1.00 O ATOM 1072 CB CYS A 73 83.927 -8.358 -0.850 1.00 1.00 C ATOM 1073 SG CYS A 73 84.441 -7.650 0.734 1.00 1.00 S ATOM 0 H CYS A 73 85.084 -6.192 -0.426 1.00 1.00 H new ATOM 0 HA CYS A 73 85.250 -8.016 -2.521 1.00 1.00 H new ATOM 0 HB2 CYS A 73 82.840 -8.420 -0.897 1.00 1.00 H new ATOM 0 HB3 CYS A 73 84.309 -9.374 -0.947 1.00 1.00 H new ATOM 0 HG CYS A 73 83.992 -8.388 1.705 1.00 1.00 H new ATOM 1078 N ASN A 74 83.640 -7.086 -4.244 1.00 1.00 N ATOM 1079 CA ASN A 74 82.585 -6.796 -5.254 1.00 1.00 C ATOM 1080 C ASN A 74 81.780 -8.069 -5.532 1.00 1.00 C ATOM 1081 O ASN A 74 80.567 -8.046 -5.576 1.00 1.00 O ATOM 1082 CB ASN A 74 83.235 -6.300 -6.547 1.00 1.00 C ATOM 1083 CG ASN A 74 84.043 -7.433 -7.182 1.00 1.00 C ATOM 1084 OD1 ASN A 74 84.962 -7.952 -6.579 1.00 1.00 O ATOM 1085 ND2 ASN A 74 83.738 -7.842 -8.383 1.00 1.00 N ATOM 0 H ASN A 74 84.582 -7.197 -4.619 1.00 1.00 H new ATOM 0 HA ASN A 74 81.917 -6.025 -4.871 1.00 1.00 H new ATOM 0 HB2 ASN A 74 82.469 -5.952 -7.241 1.00 1.00 H new ATOM 0 HB3 ASN A 74 83.884 -5.450 -6.337 1.00 1.00 H new ATOM 0 HD21 ASN A 74 84.271 -8.597 -8.815 1.00 1.00 H new ATOM 0 HD22 ASN A 74 82.967 -7.407 -8.889 1.00 1.00 H new ATOM 1092 N HIS A 75 82.440 -9.182 -5.718 1.00 1.00 N ATOM 1093 CA HIS A 75 81.695 -10.446 -5.989 1.00 1.00 C ATOM 1094 C HIS A 75 81.120 -10.986 -4.672 1.00 1.00 C ATOM 1095 O HIS A 75 80.071 -10.566 -4.231 1.00 1.00 O ATOM 1096 CB HIS A 75 82.640 -11.481 -6.627 1.00 1.00 C ATOM 1097 CG HIS A 75 82.248 -11.696 -8.063 1.00 1.00 C ATOM 1098 ND1 HIS A 75 81.715 -12.895 -8.512 1.00 1.00 N ATOM 1099 CD2 HIS A 75 82.304 -10.874 -9.163 1.00 1.00 C ATOM 1100 CE1 HIS A 75 81.474 -12.766 -9.829 1.00 1.00 C ATOM 1101 NE2 HIS A 75 81.815 -11.555 -10.274 1.00 1.00 N ATOM 0 H HIS A 75 83.456 -9.270 -5.694 1.00 1.00 H new ATOM 0 HA HIS A 75 80.877 -10.250 -6.682 1.00 1.00 H new ATOM 0 HB2 HIS A 75 83.671 -11.133 -6.568 1.00 1.00 H new ATOM 0 HB3 HIS A 75 82.589 -12.422 -6.080 1.00 1.00 H new ATOM 0 HD2 HIS A 75 82.670 -9.858 -9.165 1.00 1.00 H new ATOM 0 HE1 HIS A 75 81.056 -13.545 -10.449 1.00 1.00 H new ATOM 0 HE2 HIS A 75 81.734 -11.203 -11.228 1.00 1.00 H new ATOM 1110 N CYS A 76 81.796 -11.912 -4.043 1.00 1.00 N ATOM 1111 CA CYS A 76 81.282 -12.477 -2.763 1.00 1.00 C ATOM 1112 C CYS A 76 79.986 -13.247 -3.034 1.00 1.00 C ATOM 1113 O CYS A 76 79.828 -14.381 -2.627 1.00 1.00 O ATOM 1114 CB CYS A 76 81.019 -11.337 -1.768 1.00 1.00 C ATOM 1115 SG CYS A 76 79.239 -11.177 -1.484 1.00 1.00 S ATOM 0 H CYS A 76 82.683 -12.301 -4.362 1.00 1.00 H new ATOM 0 HA CYS A 76 82.021 -13.156 -2.337 1.00 1.00 H new ATOM 0 HB2 CYS A 76 81.531 -11.537 -0.827 1.00 1.00 H new ATOM 0 HB3 CYS A 76 81.421 -10.401 -2.157 1.00 1.00 H new ATOM 0 HG CYS A 76 78.684 -10.610 -2.514 1.00 1.00 H new ATOM 1120 N GLU A 77 79.057 -12.636 -3.719 1.00 1.00 N ATOM 1121 CA GLU A 77 77.770 -13.321 -4.018 1.00 1.00 C ATOM 1122 C GLU A 77 78.046 -14.686 -4.655 1.00 1.00 C ATOM 1123 O GLU A 77 78.359 -15.642 -3.976 1.00 1.00 O ATOM 1124 CB GLU A 77 76.949 -12.456 -4.979 1.00 1.00 C ATOM 1125 CG GLU A 77 75.562 -13.074 -5.168 1.00 1.00 C ATOM 1126 CD GLU A 77 74.790 -13.008 -3.849 1.00 1.00 C ATOM 1127 OE1 GLU A 77 74.244 -11.957 -3.556 1.00 1.00 O ATOM 1128 OE2 GLU A 77 74.757 -14.010 -3.153 1.00 1.00 O ATOM 0 H GLU A 77 79.136 -11.687 -4.085 1.00 1.00 H new ATOM 0 HA GLU A 77 77.212 -13.468 -3.094 1.00 1.00 H new ATOM 0 HB2 GLU A 77 76.857 -11.444 -4.585 1.00 1.00 H new ATOM 0 HB3 GLU A 77 77.458 -12.379 -5.940 1.00 1.00 H new ATOM 0 HG2 GLU A 77 75.018 -12.541 -5.947 1.00 1.00 H new ATOM 0 HG3 GLU A 77 75.655 -14.109 -5.496 1.00 1.00 H new ATOM 1135 N LEU A 78 77.924 -14.785 -5.953 1.00 1.00 N ATOM 1136 CA LEU A 78 78.171 -16.090 -6.631 1.00 1.00 C ATOM 1137 C LEU A 78 77.021 -17.046 -6.308 1.00 1.00 C ATOM 1138 O LEU A 78 77.232 -18.184 -5.940 1.00 1.00 O ATOM 1139 CB LEU A 78 79.494 -16.691 -6.135 1.00 1.00 C ATOM 1140 CG LEU A 78 80.069 -17.621 -7.205 1.00 1.00 C ATOM 1141 CD1 LEU A 78 80.914 -16.810 -8.188 1.00 1.00 C ATOM 1142 CD2 LEU A 78 80.945 -18.684 -6.537 1.00 1.00 C ATOM 0 H LEU A 78 77.664 -14.018 -6.572 1.00 1.00 H new ATOM 0 HA LEU A 78 78.232 -15.936 -7.708 1.00 1.00 H new ATOM 0 HB2 LEU A 78 80.205 -15.896 -5.910 1.00 1.00 H new ATOM 0 HB3 LEU A 78 79.330 -17.243 -5.209 1.00 1.00 H new ATOM 0 HG LEU A 78 79.253 -18.105 -7.742 1.00 1.00 H new ATOM 0 HD11 LEU A 78 81.323 -17.474 -8.950 1.00 1.00 H new ATOM 0 HD12 LEU A 78 80.292 -16.052 -8.663 1.00 1.00 H new ATOM 0 HD13 LEU A 78 81.730 -16.326 -7.652 1.00 1.00 H new ATOM 0 HD21 LEU A 78 81.356 -19.348 -7.298 1.00 1.00 H new ATOM 0 HD22 LEU A 78 81.760 -18.199 -6.000 1.00 1.00 H new ATOM 0 HD23 LEU A 78 80.344 -19.263 -5.836 1.00 1.00 H new