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= -1.77! C(o=-1.8!,f=-4.2!) USER MOD Set 1.2: A 75 HIS : no HD1:sc=-0.00388 X(o=-1.8,f=-1.9) USER MOD Single : A 60 CYS SG : rot 53:sc= 0.401 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc=0.000316 USER MOD Single : A 68 CYS SG : rot 131:sc= -7.38! USER MOD Single : A 73 CYS SG : rot 180:sc= -0.52 USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 66.020 8.656 4.360 1.00 1.00 N ATOM 878 CA GLY A 59 65.530 7.490 5.148 1.00 1.00 C ATOM 879 C GLY A 59 66.420 6.275 4.878 1.00 1.00 C ATOM 880 O GLY A 59 66.222 5.213 5.435 1.00 1.00 O ATOM 0 HA2 GLY A 59 65.537 7.729 6.212 1.00 1.00 H new ATOM 0 HA3 GLY A 59 64.498 7.264 4.879 1.00 1.00 H new ATOM 884 N CYS A 60 67.400 6.422 4.029 1.00 1.00 N ATOM 885 CA CYS A 60 68.301 5.274 3.727 1.00 1.00 C ATOM 886 C CYS A 60 69.078 4.893 4.988 1.00 1.00 C ATOM 887 O CYS A 60 70.233 5.235 5.144 1.00 1.00 O ATOM 888 CB CYS A 60 69.284 5.673 2.624 1.00 1.00 C ATOM 889 SG CYS A 60 70.270 7.087 3.177 1.00 1.00 S ATOM 0 H CYS A 60 67.616 7.286 3.532 1.00 1.00 H new ATOM 0 HA CYS A 60 67.707 4.423 3.394 1.00 1.00 H new ATOM 0 HB2 CYS A 60 69.936 4.834 2.382 1.00 1.00 H new ATOM 0 HB3 CYS A 60 68.742 5.928 1.714 1.00 1.00 H new ATOM 0 HG CYS A 60 70.817 6.813 4.324 1.00 1.00 H new ATOM 894 N GLY A 61 68.450 4.192 5.893 1.00 1.00 N ATOM 895 CA GLY A 61 69.146 3.795 7.149 1.00 1.00 C ATOM 896 C GLY A 61 68.756 4.769 8.258 1.00 1.00 C ATOM 897 O GLY A 61 67.691 4.672 8.832 1.00 1.00 O ATOM 0 H GLY A 61 67.483 3.877 5.816 1.00 1.00 H new ATOM 0 HA2 GLY A 61 68.871 2.777 7.427 1.00 1.00 H new ATOM 0 HA3 GLY A 61 70.226 3.805 7.001 1.00 1.00 H new ATOM 901 N THR A 62 69.603 5.717 8.556 1.00 1.00 N ATOM 902 CA THR A 62 69.273 6.704 9.623 1.00 1.00 C ATOM 903 C THR A 62 69.257 5.997 10.983 1.00 1.00 C ATOM 904 O THR A 62 69.683 6.543 11.981 1.00 1.00 O ATOM 905 CB THR A 62 67.905 7.343 9.312 1.00 1.00 C ATOM 906 OG1 THR A 62 68.052 8.753 9.225 1.00 1.00 O ATOM 907 CG2 THR A 62 66.914 6.999 10.425 1.00 1.00 C ATOM 0 H THR A 62 70.509 5.850 8.107 1.00 1.00 H new ATOM 0 HA THR A 62 70.025 7.492 9.657 1.00 1.00 H new ATOM 0 HB THR A 62 67.530 6.957 8.364 1.00 1.00 H new ATOM 0 HG1 THR A 62 67.183 9.161 9.026 1.00 1.00 H new ATOM 0 HG21 THR A 62 65.947 7.451 10.204 1.00 1.00 H new ATOM 0 HG22 THR A 62 66.802 5.917 10.491 1.00 1.00 H new ATOM 0 HG23 THR A 62 67.286 7.383 11.375 1.00 1.00 H new ATOM 915 N ASP A 63 68.773 4.786 11.029 1.00 1.00 N ATOM 916 CA ASP A 63 68.738 4.049 12.322 1.00 1.00 C ATOM 917 C ASP A 63 70.169 3.710 12.743 1.00 1.00 C ATOM 918 O ASP A 63 70.512 3.759 13.907 1.00 1.00 O ATOM 919 CB ASP A 63 67.922 2.762 12.161 1.00 1.00 C ATOM 920 CG ASP A 63 68.316 2.063 10.858 1.00 1.00 C ATOM 921 OD1 ASP A 63 68.531 2.758 9.878 1.00 1.00 O ATOM 922 OD2 ASP A 63 68.397 0.846 10.863 1.00 1.00 O ATOM 0 H ASP A 63 68.401 4.276 10.228 1.00 1.00 H new ATOM 0 HA ASP A 63 68.271 4.669 13.087 1.00 1.00 H new ATOM 0 HB2 ASP A 63 68.098 2.099 13.008 1.00 1.00 H new ATOM 0 HB3 ASP A 63 66.857 2.993 12.153 1.00 1.00 H new ATOM 927 N ILE A 64 71.012 3.381 11.800 1.00 1.00 N ATOM 928 CA ILE A 64 72.428 3.055 12.139 1.00 1.00 C ATOM 929 C ILE A 64 73.355 3.622 11.065 1.00 1.00 C ATOM 930 O ILE A 64 74.464 4.014 11.348 1.00 1.00 O ATOM 931 CB ILE A 64 72.621 1.540 12.230 1.00 1.00 C ATOM 932 CG1 ILE A 64 71.945 1.016 13.499 1.00 1.00 C ATOM 933 CG2 ILE A 64 74.116 1.217 12.280 1.00 1.00 C ATOM 934 CD1 ILE A 64 70.518 0.573 13.172 1.00 1.00 C ATOM 0 H ILE A 64 70.780 3.324 10.808 1.00 1.00 H new ATOM 0 HA ILE A 64 72.668 3.499 13.105 1.00 1.00 H new ATOM 0 HB ILE A 64 72.176 1.064 11.356 1.00 1.00 H new ATOM 0 HG12 ILE A 64 72.512 0.179 13.907 1.00 1.00 H new ATOM 0 HG13 ILE A 64 71.930 1.793 14.263 1.00 1.00 H new ATOM 0 HG21 ILE A 64 74.253 0.138 12.345 1.00 1.00 H new ATOM 0 HG22 ILE A 64 74.599 1.591 11.377 1.00 1.00 H new ATOM 0 HG23 ILE A 64 74.562 1.692 13.154 1.00 1.00 H new ATOM 0 HD11 ILE A 64 70.037 0.200 14.076 1.00 1.00 H new ATOM 0 HD12 ILE A 64 69.954 1.421 12.784 1.00 1.00 H new ATOM 0 HD13 ILE A 64 70.545 -0.218 12.423 1.00 1.00 H new ATOM 946 N THR A 65 72.910 3.676 9.841 1.00 1.00 N ATOM 947 CA THR A 65 73.770 4.223 8.753 1.00 1.00 C ATOM 948 C THR A 65 75.164 3.589 8.819 1.00 1.00 C ATOM 949 O THR A 65 75.515 2.750 8.013 1.00 1.00 O ATOM 950 CB THR A 65 73.893 5.738 8.923 1.00 1.00 C ATOM 951 OG1 THR A 65 72.607 6.292 9.161 1.00 1.00 O ATOM 952 CG2 THR A 65 74.487 6.350 7.653 1.00 1.00 C ATOM 0 H THR A 65 71.985 3.364 9.546 1.00 1.00 H new ATOM 0 HA THR A 65 73.319 3.994 7.788 1.00 1.00 H new ATOM 0 HB THR A 65 74.546 5.957 9.768 1.00 1.00 H new ATOM 0 HG1 THR A 65 72.684 7.263 9.272 1.00 1.00 H new ATOM 0 HG21 THR A 65 74.574 7.430 7.776 1.00 1.00 H new ATOM 0 HG22 THR A 65 75.474 5.925 7.471 1.00 1.00 H new ATOM 0 HG23 THR A 65 73.837 6.132 6.806 1.00 1.00 H new ATOM 960 N VAL A 66 75.958 3.994 9.772 1.00 1.00 N ATOM 961 CA VAL A 66 77.336 3.439 9.909 1.00 1.00 C ATOM 962 C VAL A 66 77.331 1.927 9.650 1.00 1.00 C ATOM 963 O VAL A 66 77.703 1.477 8.584 1.00 1.00 O ATOM 964 CB VAL A 66 77.854 3.729 11.324 1.00 1.00 C ATOM 965 CG1 VAL A 66 79.376 3.876 11.291 1.00 1.00 C ATOM 966 CG2 VAL A 66 77.229 5.028 11.838 1.00 1.00 C ATOM 0 H VAL A 66 75.708 4.694 10.470 1.00 1.00 H new ATOM 0 HA VAL A 66 77.990 3.910 9.175 1.00 1.00 H new ATOM 0 HB VAL A 66 77.583 2.906 11.986 1.00 1.00 H new ATOM 0 HG11 VAL A 66 79.744 4.082 12.296 1.00 1.00 H new ATOM 0 HG12 VAL A 66 79.823 2.952 10.923 1.00 1.00 H new ATOM 0 HG13 VAL A 66 79.648 4.699 10.630 1.00 1.00 H new ATOM 0 HG21 VAL A 66 77.596 5.235 12.843 1.00 1.00 H new ATOM 0 HG22 VAL A 66 77.501 5.850 11.176 1.00 1.00 H new ATOM 0 HG23 VAL A 66 76.144 4.925 11.862 1.00 1.00 H new ATOM 976 N ILE A 67 76.916 1.135 10.609 1.00 1.00 N ATOM 977 CA ILE A 67 76.900 -0.344 10.391 1.00 1.00 C ATOM 978 C ILE A 67 75.572 -0.931 10.878 1.00 1.00 C ATOM 979 O ILE A 67 75.451 -1.379 12.001 1.00 1.00 O ATOM 980 CB ILE A 67 78.051 -0.977 11.181 1.00 1.00 C ATOM 981 CG1 ILE A 67 79.386 -0.486 10.617 1.00 1.00 C ATOM 982 CG2 ILE A 67 77.978 -2.500 11.059 1.00 1.00 C ATOM 983 CD1 ILE A 67 80.528 -0.968 11.513 1.00 1.00 C ATOM 0 H ILE A 67 76.591 1.445 11.525 1.00 1.00 H new ATOM 0 HA ILE A 67 77.015 -0.554 9.328 1.00 1.00 H new ATOM 0 HB ILE A 67 77.971 -0.692 12.230 1.00 1.00 H new ATOM 0 HG12 ILE A 67 79.523 -0.860 9.602 1.00 1.00 H new ATOM 0 HG13 ILE A 67 79.390 0.602 10.559 1.00 1.00 H new ATOM 0 HG21 ILE A 67 78.797 -2.950 11.621 1.00 1.00 H new ATOM 0 HG22 ILE A 67 77.027 -2.852 11.459 1.00 1.00 H new ATOM 0 HG23 ILE A 67 78.058 -2.785 10.010 1.00 1.00 H new ATOM 0 HD11 ILE A 67 81.479 -0.618 11.111 1.00 1.00 H new ATOM 0 HD12 ILE A 67 80.392 -0.573 12.520 1.00 1.00 H new ATOM 0 HD13 ILE A 67 80.528 -2.057 11.548 1.00 1.00 H new ATOM 995 N CYS A 68 74.582 -0.943 10.029 1.00 1.00 N ATOM 996 CA CYS A 68 73.258 -1.506 10.415 1.00 1.00 C ATOM 997 C CYS A 68 73.359 -3.034 10.503 1.00 1.00 C ATOM 998 O CYS A 68 74.210 -3.640 9.885 1.00 1.00 O ATOM 999 CB CYS A 68 72.219 -1.102 9.362 1.00 1.00 C ATOM 1000 SG CYS A 68 72.197 -2.327 8.030 1.00 1.00 S ATOM 0 H CYS A 68 74.634 -0.584 9.076 1.00 1.00 H new ATOM 0 HA CYS A 68 72.955 -1.118 11.387 1.00 1.00 H new ATOM 0 HB2 CYS A 68 71.232 -1.029 9.819 1.00 1.00 H new ATOM 0 HB3 CYS A 68 72.457 -0.117 8.960 1.00 1.00 H new ATOM 0 HG CYS A 68 70.970 -2.680 7.785 1.00 1.00 H new ATOM 1005 N PRO A 69 72.505 -3.658 11.280 1.00 1.00 N ATOM 1006 CA PRO A 69 72.514 -5.141 11.464 1.00 1.00 C ATOM 1007 C PRO A 69 72.504 -5.908 10.135 1.00 1.00 C ATOM 1008 O PRO A 69 73.339 -6.758 9.900 1.00 1.00 O ATOM 1009 CB PRO A 69 71.241 -5.439 12.277 1.00 1.00 C ATOM 1010 CG PRO A 69 70.451 -4.169 12.300 1.00 1.00 C ATOM 1011 CD PRO A 69 71.436 -3.025 12.062 1.00 1.00 C ATOM 0 HA PRO A 69 73.426 -5.466 11.965 1.00 1.00 H new ATOM 0 HB2 PRO A 69 70.668 -6.245 11.820 1.00 1.00 H new ATOM 0 HB3 PRO A 69 71.492 -5.760 13.288 1.00 1.00 H new ATOM 0 HG2 PRO A 69 69.680 -4.181 11.530 1.00 1.00 H new ATOM 0 HG3 PRO A 69 69.943 -4.048 13.257 1.00 1.00 H new ATOM 0 HD2 PRO A 69 70.973 -2.202 11.518 1.00 1.00 H new ATOM 0 HD3 PRO A 69 71.812 -2.616 13.000 1.00 1.00 H new ATOM 1019 N TRP A 70 71.568 -5.630 9.266 1.00 1.00 N ATOM 1020 CA TRP A 70 71.533 -6.368 7.970 1.00 1.00 C ATOM 1021 C TRP A 70 72.709 -5.926 7.098 1.00 1.00 C ATOM 1022 O TRP A 70 72.573 -5.722 5.908 1.00 1.00 O ATOM 1023 CB TRP A 70 70.211 -6.098 7.241 1.00 1.00 C ATOM 1024 CG TRP A 70 69.962 -4.625 7.180 1.00 1.00 C ATOM 1025 CD1 TRP A 70 70.457 -3.792 6.237 1.00 1.00 C ATOM 1026 CD2 TRP A 70 69.167 -3.798 8.080 1.00 1.00 C ATOM 1027 NE1 TRP A 70 70.019 -2.507 6.499 1.00 1.00 N ATOM 1028 CE2 TRP A 70 69.221 -2.458 7.624 1.00 1.00 C ATOM 1029 CE3 TRP A 70 68.414 -4.076 9.233 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 68.549 -1.431 8.292 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 67.738 -3.048 9.906 1.00 1.00 C ATOM 1032 CH2 TRP A 70 67.804 -1.729 9.438 1.00 1.00 C ATOM 0 H TRP A 70 70.835 -4.933 9.395 1.00 1.00 H new ATOM 0 HA TRP A 70 71.610 -7.437 8.167 1.00 1.00 H new ATOM 0 HB2 TRP A 70 70.249 -6.512 6.234 1.00 1.00 H new ATOM 0 HB3 TRP A 70 69.391 -6.594 7.759 1.00 1.00 H new ATOM 0 HD1 TRP A 70 71.091 -4.083 5.413 1.00 1.00 H new ATOM 0 HE1 TRP A 70 70.257 -1.694 5.930 1.00 1.00 H new ATOM 0 HE3 TRP A 70 68.355 -5.089 9.604 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 68.604 -0.416 7.927 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 67.162 -3.275 10.791 1.00 1.00 H new ATOM 0 HH2 TRP A 70 67.280 -0.943 9.962 1.00 1.00 H new ATOM 1043 N GLU A 71 73.869 -5.784 7.684 1.00 1.00 N ATOM 1044 CA GLU A 71 75.065 -5.361 6.900 1.00 1.00 C ATOM 1045 C GLU A 71 76.285 -6.147 7.389 1.00 1.00 C ATOM 1046 O GLU A 71 77.362 -6.053 6.838 1.00 1.00 O ATOM 1047 CB GLU A 71 75.277 -3.847 7.088 1.00 1.00 C ATOM 1048 CG GLU A 71 76.311 -3.599 8.188 1.00 1.00 C ATOM 1049 CD GLU A 71 77.719 -3.704 7.599 1.00 1.00 C ATOM 1050 OE1 GLU A 71 77.984 -3.020 6.624 1.00 1.00 O ATOM 1051 OE2 GLU A 71 78.508 -4.466 8.133 1.00 1.00 O ATOM 0 H GLU A 71 74.039 -5.944 8.677 1.00 1.00 H new ATOM 0 HA GLU A 71 74.920 -5.565 5.839 1.00 1.00 H new ATOM 0 HB2 GLU A 71 75.613 -3.399 6.153 1.00 1.00 H new ATOM 0 HB3 GLU A 71 74.333 -3.368 7.349 1.00 1.00 H new ATOM 0 HG2 GLU A 71 76.162 -2.612 8.626 1.00 1.00 H new ATOM 0 HG3 GLU A 71 76.186 -4.326 8.990 1.00 1.00 H new ATOM 1058 N ALA A 72 76.120 -6.923 8.426 1.00 1.00 N ATOM 1059 CA ALA A 72 77.264 -7.715 8.959 1.00 1.00 C ATOM 1060 C ALA A 72 77.654 -8.805 7.957 1.00 1.00 C ATOM 1061 O ALA A 72 77.961 -9.920 8.331 1.00 1.00 O ATOM 1062 CB ALA A 72 76.858 -8.363 10.283 1.00 1.00 C ATOM 0 H ALA A 72 75.240 -7.042 8.928 1.00 1.00 H new ATOM 0 HA ALA A 72 78.116 -7.054 9.119 1.00 1.00 H new ATOM 0 HB1 ALA A 72 77.693 -8.943 10.675 1.00 1.00 H new ATOM 0 HB2 ALA A 72 76.587 -7.588 10.999 1.00 1.00 H new ATOM 0 HB3 ALA A 72 76.004 -9.021 10.119 1.00 1.00 H new ATOM 1068 N CYS A 73 77.650 -8.495 6.689 1.00 1.00 N ATOM 1069 CA CYS A 73 78.026 -9.519 5.674 1.00 1.00 C ATOM 1070 C CYS A 73 79.520 -9.829 5.800 1.00 1.00 C ATOM 1071 O CYS A 73 80.097 -10.507 4.973 1.00 1.00 O ATOM 1072 CB CYS A 73 77.725 -8.985 4.268 1.00 1.00 C ATOM 1073 SG CYS A 73 76.620 -7.557 4.390 1.00 1.00 S ATOM 0 H CYS A 73 77.403 -7.579 6.313 1.00 1.00 H new ATOM 0 HA CYS A 73 77.450 -10.429 5.841 1.00 1.00 H new ATOM 0 HB2 CYS A 73 78.651 -8.700 3.769 1.00 1.00 H new ATOM 0 HB3 CYS A 73 77.264 -9.765 3.662 1.00 1.00 H new ATOM 0 HG CYS A 73 76.366 -7.102 3.199 1.00 1.00 H new ATOM 1078 N ASN A 74 80.148 -9.335 6.833 1.00 1.00 N ATOM 1079 CA ASN A 74 81.603 -9.596 7.025 1.00 1.00 C ATOM 1080 C ASN A 74 82.384 -9.072 5.818 1.00 1.00 C ATOM 1081 O ASN A 74 81.863 -8.340 4.999 1.00 1.00 O ATOM 1082 CB ASN A 74 81.838 -11.101 7.173 1.00 1.00 C ATOM 1083 CG ASN A 74 83.236 -11.346 7.744 1.00 1.00 C ATOM 1084 OD1 ASN A 74 84.127 -11.773 7.037 1.00 1.00 O ATOM 1085 ND2 ASN A 74 83.468 -11.090 9.002 1.00 1.00 N ATOM 0 H ASN A 74 79.714 -8.760 7.555 1.00 1.00 H new ATOM 0 HA ASN A 74 81.945 -9.085 7.925 1.00 1.00 H new ATOM 0 HB2 ASN A 74 81.084 -11.535 7.830 1.00 1.00 H new ATOM 0 HB3 ASN A 74 81.738 -11.592 6.205 1.00 1.00 H new ATOM 0 HD21 ASN A 74 84.397 -11.248 9.392 1.00 1.00 H new ATOM 0 HD22 ASN A 74 82.720 -10.731 9.596 1.00 1.00 H new ATOM 1092 N HIS A 75 83.631 -9.439 5.703 1.00 1.00 N ATOM 1093 CA HIS A 75 84.448 -8.963 4.552 1.00 1.00 C ATOM 1094 C HIS A 75 84.443 -7.433 4.522 1.00 1.00 C ATOM 1095 O HIS A 75 84.718 -6.822 3.508 1.00 1.00 O ATOM 1096 CB HIS A 75 83.860 -9.505 3.248 1.00 1.00 C ATOM 1097 CG HIS A 75 83.584 -10.976 3.396 1.00 1.00 C ATOM 1098 ND1 HIS A 75 82.313 -11.509 3.246 1.00 1.00 N ATOM 1099 CD2 HIS A 75 84.406 -12.040 3.680 1.00 1.00 C ATOM 1100 CE1 HIS A 75 82.402 -12.837 3.439 1.00 1.00 C ATOM 1101 NE2 HIS A 75 83.655 -13.211 3.706 1.00 1.00 N ATOM 0 H HIS A 75 84.120 -10.049 6.358 1.00 1.00 H new ATOM 0 HA HIS A 75 85.472 -9.320 4.661 1.00 1.00 H new ATOM 0 HB2 HIS A 75 82.940 -8.974 3.003 1.00 1.00 H new ATOM 0 HB3 HIS A 75 84.554 -9.335 2.425 1.00 1.00 H new ATOM 0 HD2 HIS A 75 85.470 -11.977 3.856 1.00 1.00 H new ATOM 0 HE1 HIS A 75 81.564 -13.516 3.385 1.00 1.00 H new ATOM 0 HE2 HIS A 75 83.991 -14.156 3.890 1.00 1.00 H new ATOM 1110 N CYS A 76 84.135 -6.810 5.627 1.00 1.00 N ATOM 1111 CA CYS A 76 84.115 -5.320 5.662 1.00 1.00 C ATOM 1112 C CYS A 76 85.527 -4.789 5.400 1.00 1.00 C ATOM 1113 O CYS A 76 85.729 -3.609 5.192 1.00 1.00 O ATOM 1114 CB CYS A 76 83.633 -4.850 7.040 1.00 1.00 C ATOM 1115 SG CYS A 76 82.198 -3.765 6.840 1.00 1.00 S ATOM 0 H CYS A 76 83.896 -7.268 6.507 1.00 1.00 H new ATOM 0 HA CYS A 76 83.438 -4.943 4.895 1.00 1.00 H new ATOM 0 HB2 CYS A 76 83.370 -5.709 7.657 1.00 1.00 H new ATOM 0 HB3 CYS A 76 84.434 -4.320 7.556 1.00 1.00 H new ATOM 0 HG CYS A 76 81.788 -3.368 8.008 1.00 1.00 H new ATOM 1120 N GLU A 77 86.505 -5.653 5.410 1.00 1.00 N ATOM 1121 CA GLU A 77 87.904 -5.201 5.163 1.00 1.00 C ATOM 1122 C GLU A 77 88.002 -4.575 3.770 1.00 1.00 C ATOM 1123 O GLU A 77 88.438 -5.204 2.826 1.00 1.00 O ATOM 1124 CB GLU A 77 88.851 -6.401 5.252 1.00 1.00 C ATOM 1125 CG GLU A 77 88.207 -7.612 4.574 1.00 1.00 C ATOM 1126 CD GLU A 77 89.274 -8.675 4.306 1.00 1.00 C ATOM 1127 OE1 GLU A 77 89.737 -9.276 5.262 1.00 1.00 O ATOM 1128 OE2 GLU A 77 89.610 -8.870 3.150 1.00 1.00 O ATOM 0 H GLU A 77 86.396 -6.653 5.579 1.00 1.00 H new ATOM 0 HA GLU A 77 88.184 -4.461 5.913 1.00 1.00 H new ATOM 0 HB2 GLU A 77 89.801 -6.165 4.772 1.00 1.00 H new ATOM 0 HB3 GLU A 77 89.069 -6.629 6.295 1.00 1.00 H new ATOM 0 HG2 GLU A 77 87.421 -8.022 5.209 1.00 1.00 H new ATOM 0 HG3 GLU A 77 87.736 -7.310 3.638 1.00 1.00 H new ATOM 1135 N LEU A 78 87.602 -3.340 3.632 1.00 1.00 N ATOM 1136 CA LEU A 78 87.677 -2.679 2.300 1.00 1.00 C ATOM 1137 C LEU A 78 89.136 -2.632 1.840 1.00 1.00 C ATOM 1138 O LEU A 78 89.975 -2.013 2.465 1.00 1.00 O ATOM 1139 CB LEU A 78 87.129 -1.252 2.404 1.00 1.00 C ATOM 1140 CG LEU A 78 86.959 -0.663 1.003 1.00 1.00 C ATOM 1141 CD1 LEU A 78 85.572 -1.019 0.464 1.00 1.00 C ATOM 1142 CD2 LEU A 78 87.103 0.859 1.069 1.00 1.00 C ATOM 0 H LEU A 78 87.227 -2.762 4.384 1.00 1.00 H new ATOM 0 HA LEU A 78 87.084 -3.243 1.580 1.00 1.00 H new ATOM 0 HB2 LEU A 78 86.172 -1.257 2.926 1.00 1.00 H new ATOM 0 HB3 LEU A 78 87.808 -0.633 2.990 1.00 1.00 H new ATOM 0 HG LEU A 78 87.723 -1.073 0.342 1.00 1.00 H new ATOM 0 HD11 LEU A 78 85.451 -0.599 -0.535 1.00 1.00 H new ATOM 0 HD12 LEU A 78 85.467 -2.103 0.417 1.00 1.00 H new ATOM 0 HD13 LEU A 78 84.808 -0.609 1.125 1.00 1.00 H new ATOM 0 HD21 LEU A 78 86.982 1.280 0.071 1.00 1.00 H new ATOM 0 HD22 LEU A 78 86.339 1.268 1.730 1.00 1.00 H new ATOM 0 HD23 LEU A 78 88.090 1.115 1.453 1.00 1.00 H new