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 180:sc= -0.292 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= -2.31! USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -1.01! C(o=-1!,f=-1!) USER MOD Single : A 75 HIS : no HD1:sc= -2.34! C(o=-2.3!,f=-4.5!) USER MOD Single : A 76 CYS SG : rot 104:sc= 0.396 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 66.819 10.959 -7.224 1.00 1.00 N ATOM 878 CA GLY A 59 65.889 9.932 -6.671 1.00 1.00 C ATOM 879 C GLY A 59 66.430 9.393 -5.347 1.00 1.00 C ATOM 880 O GLY A 59 65.818 8.558 -4.712 1.00 1.00 O ATOM 0 HA2 GLY A 59 64.902 10.368 -6.519 1.00 1.00 H new ATOM 0 HA3 GLY A 59 65.770 9.116 -7.384 1.00 1.00 H new ATOM 884 N CYS A 60 67.571 9.859 -4.920 1.00 1.00 N ATOM 885 CA CYS A 60 68.140 9.365 -3.635 1.00 1.00 C ATOM 886 C CYS A 60 69.035 10.444 -3.024 1.00 1.00 C ATOM 887 O CYS A 60 68.586 11.525 -2.700 1.00 1.00 O ATOM 888 CB CYS A 60 68.963 8.101 -3.894 1.00 1.00 C ATOM 889 SG CYS A 60 70.046 8.367 -5.320 1.00 1.00 S ATOM 0 H CYS A 60 68.133 10.559 -5.404 1.00 1.00 H new ATOM 0 HA CYS A 60 67.330 9.134 -2.944 1.00 1.00 H new ATOM 0 HB2 CYS A 60 69.557 7.854 -3.014 1.00 1.00 H new ATOM 0 HB3 CYS A 60 68.301 7.255 -4.079 1.00 1.00 H new ATOM 0 HG CYS A 60 70.747 7.294 -5.539 1.00 1.00 H new ATOM 894 N GLY A 61 70.299 10.162 -2.863 1.00 1.00 N ATOM 895 CA GLY A 61 71.215 11.176 -2.271 1.00 1.00 C ATOM 896 C GLY A 61 70.831 11.418 -0.811 1.00 1.00 C ATOM 897 O GLY A 61 71.541 11.038 0.099 1.00 1.00 O ATOM 0 H GLY A 61 70.736 9.275 -3.115 1.00 1.00 H new ATOM 0 HA2 GLY A 61 72.247 10.831 -2.334 1.00 1.00 H new ATOM 0 HA3 GLY A 61 71.156 12.108 -2.833 1.00 1.00 H new ATOM 901 N THR A 62 69.710 12.045 -0.578 1.00 1.00 N ATOM 902 CA THR A 62 69.284 12.306 0.825 1.00 1.00 C ATOM 903 C THR A 62 69.254 10.985 1.597 1.00 1.00 C ATOM 904 O THR A 62 69.618 10.923 2.754 1.00 1.00 O ATOM 905 CB THR A 62 67.888 12.936 0.830 1.00 1.00 C ATOM 906 OG1 THR A 62 67.272 12.707 2.089 1.00 1.00 O ATOM 907 CG2 THR A 62 67.039 12.309 -0.277 1.00 1.00 C ATOM 0 H THR A 62 69.073 12.387 -1.297 1.00 1.00 H new ATOM 0 HA THR A 62 69.988 12.990 1.299 1.00 1.00 H new ATOM 0 HB THR A 62 67.972 14.009 0.656 1.00 1.00 H new ATOM 0 HG1 THR A 62 66.379 13.111 2.095 1.00 1.00 H new ATOM 0 HG21 THR A 62 66.046 12.758 -0.272 1.00 1.00 H new ATOM 0 HG22 THR A 62 67.513 12.485 -1.243 1.00 1.00 H new ATOM 0 HG23 THR A 62 66.953 11.236 -0.106 1.00 1.00 H new ATOM 915 N ASP A 63 68.828 9.927 0.963 1.00 1.00 N ATOM 916 CA ASP A 63 68.782 8.611 1.660 1.00 1.00 C ATOM 917 C ASP A 63 70.209 8.106 1.891 1.00 1.00 C ATOM 918 O ASP A 63 70.476 6.922 1.824 1.00 1.00 O ATOM 919 CB ASP A 63 68.019 7.604 0.796 1.00 1.00 C ATOM 920 CG ASP A 63 66.542 7.999 0.734 1.00 1.00 C ATOM 921 OD1 ASP A 63 65.851 7.788 1.717 1.00 1.00 O ATOM 922 OD2 ASP A 63 66.128 8.507 -0.295 1.00 1.00 O ATOM 0 H ASP A 63 68.510 9.917 -0.006 1.00 1.00 H new ATOM 0 HA ASP A 63 68.277 8.725 2.619 1.00 1.00 H new ATOM 0 HB2 ASP A 63 68.441 7.577 -0.208 1.00 1.00 H new ATOM 0 HB3 ASP A 63 68.121 6.602 1.212 1.00 1.00 H new ATOM 927 N ILE A 64 71.130 8.994 2.160 1.00 1.00 N ATOM 928 CA ILE A 64 72.540 8.566 2.393 1.00 1.00 C ATOM 929 C ILE A 64 73.155 9.418 3.506 1.00 1.00 C ATOM 930 O ILE A 64 73.938 8.942 4.304 1.00 1.00 O ATOM 931 CB ILE A 64 73.346 8.752 1.107 1.00 1.00 C ATOM 932 CG1 ILE A 64 72.580 8.139 -0.067 1.00 1.00 C ATOM 933 CG2 ILE A 64 74.701 8.057 1.248 1.00 1.00 C ATOM 934 CD1 ILE A 64 73.430 8.229 -1.335 1.00 1.00 C ATOM 0 H ILE A 64 70.966 9.998 2.228 1.00 1.00 H new ATOM 0 HA ILE A 64 72.558 7.516 2.687 1.00 1.00 H new ATOM 0 HB ILE A 64 73.500 9.816 0.926 1.00 1.00 H new ATOM 0 HG12 ILE A 64 72.337 7.098 0.147 1.00 1.00 H new ATOM 0 HG13 ILE A 64 71.635 8.663 -0.212 1.00 1.00 H new ATOM 0 HG21 ILE A 64 75.275 8.190 0.331 1.00 1.00 H new ATOM 0 HG22 ILE A 64 75.248 8.492 2.085 1.00 1.00 H new ATOM 0 HG23 ILE A 64 74.547 6.993 1.429 1.00 1.00 H new ATOM 0 HD11 ILE A 64 72.884 7.792 -2.171 1.00 1.00 H new ATOM 0 HD12 ILE A 64 73.650 9.274 -1.552 1.00 1.00 H new ATOM 0 HD13 ILE A 64 74.363 7.685 -1.187 1.00 1.00 H new ATOM 946 N THR A 65 72.809 10.676 3.566 1.00 1.00 N ATOM 947 CA THR A 65 73.377 11.557 4.628 1.00 1.00 C ATOM 948 C THR A 65 72.495 11.492 5.878 1.00 1.00 C ATOM 949 O THR A 65 72.983 11.459 6.990 1.00 1.00 O ATOM 950 CB THR A 65 73.433 12.999 4.121 1.00 1.00 C ATOM 951 OG1 THR A 65 74.231 13.055 2.947 1.00 1.00 O ATOM 952 CG2 THR A 65 74.042 13.898 5.199 1.00 1.00 C ATOM 0 H THR A 65 72.158 11.132 2.926 1.00 1.00 H new ATOM 0 HA THR A 65 74.383 11.218 4.876 1.00 1.00 H new ATOM 0 HB THR A 65 72.425 13.344 3.892 1.00 1.00 H new ATOM 0 HG1 THR A 65 74.267 13.978 2.619 1.00 1.00 H new ATOM 0 HG21 THR A 65 74.081 14.925 4.837 1.00 1.00 H new ATOM 0 HG22 THR A 65 73.428 13.854 6.099 1.00 1.00 H new ATOM 0 HG23 THR A 65 75.051 13.556 5.431 1.00 1.00 H new ATOM 960 N VAL A 66 71.199 11.474 5.706 1.00 1.00 N ATOM 961 CA VAL A 66 70.291 11.413 6.888 1.00 1.00 C ATOM 962 C VAL A 66 69.935 9.953 7.185 1.00 1.00 C ATOM 963 O VAL A 66 69.948 9.524 8.322 1.00 1.00 O ATOM 964 CB VAL A 66 69.013 12.206 6.596 1.00 1.00 C ATOM 965 CG1 VAL A 66 69.257 13.690 6.876 1.00 1.00 C ATOM 966 CG2 VAL A 66 68.625 12.023 5.127 1.00 1.00 C ATOM 0 H VAL A 66 70.731 11.499 4.800 1.00 1.00 H new ATOM 0 HA VAL A 66 70.793 11.846 7.753 1.00 1.00 H new ATOM 0 HB VAL A 66 68.207 11.844 7.234 1.00 1.00 H new ATOM 0 HG11 VAL A 66 68.348 14.254 6.668 1.00 1.00 H new ATOM 0 HG12 VAL A 66 69.535 13.822 7.922 1.00 1.00 H new ATOM 0 HG13 VAL A 66 70.063 14.053 6.238 1.00 1.00 H new ATOM 0 HG21 VAL A 66 67.716 12.587 4.918 1.00 1.00 H new ATOM 0 HG22 VAL A 66 69.432 12.386 4.490 1.00 1.00 H new ATOM 0 HG23 VAL A 66 68.451 10.966 4.926 1.00 1.00 H new ATOM 976 N ILE A 67 69.621 9.183 6.173 1.00 1.00 N ATOM 977 CA ILE A 67 69.269 7.749 6.402 1.00 1.00 C ATOM 978 C ILE A 67 70.012 6.873 5.395 1.00 1.00 C ATOM 979 O ILE A 67 69.545 6.632 4.300 1.00 1.00 O ATOM 980 CB ILE A 67 67.764 7.544 6.226 1.00 1.00 C ATOM 981 CG1 ILE A 67 67.014 8.332 7.302 1.00 1.00 C ATOM 982 CG2 ILE A 67 67.432 6.057 6.360 1.00 1.00 C ATOM 983 CD1 ILE A 67 65.537 8.440 6.920 1.00 1.00 C ATOM 0 H ILE A 67 69.593 9.486 5.199 1.00 1.00 H new ATOM 0 HA ILE A 67 69.556 7.473 7.417 1.00 1.00 H new ATOM 0 HB ILE A 67 67.462 7.896 5.239 1.00 1.00 H new ATOM 0 HG12 ILE A 67 67.115 7.836 8.268 1.00 1.00 H new ATOM 0 HG13 ILE A 67 67.447 9.327 7.407 1.00 1.00 H new ATOM 0 HG21 ILE A 67 66.359 5.911 6.235 1.00 1.00 H new ATOM 0 HG22 ILE A 67 67.967 5.494 5.595 1.00 1.00 H new ATOM 0 HG23 ILE A 67 67.733 5.704 7.346 1.00 1.00 H new ATOM 0 HD11 ILE A 67 65.003 9.001 7.687 1.00 1.00 H new ATOM 0 HD12 ILE A 67 65.445 8.955 5.963 1.00 1.00 H new ATOM 0 HD13 ILE A 67 65.109 7.441 6.837 1.00 1.00 H new ATOM 995 N CYS A 68 71.163 6.388 5.764 1.00 1.00 N ATOM 996 CA CYS A 68 71.941 5.518 4.838 1.00 1.00 C ATOM 997 C CYS A 68 71.610 4.051 5.134 1.00 1.00 C ATOM 998 O CYS A 68 71.836 3.572 6.227 1.00 1.00 O ATOM 999 CB CYS A 68 73.437 5.765 5.057 1.00 1.00 C ATOM 1000 SG CYS A 68 74.375 4.305 4.542 1.00 1.00 S ATOM 0 H CYS A 68 71.601 6.557 6.670 1.00 1.00 H new ATOM 0 HA CYS A 68 71.684 5.747 3.804 1.00 1.00 H new ATOM 0 HB2 CYS A 68 73.759 6.636 4.487 1.00 1.00 H new ATOM 0 HB3 CYS A 68 73.630 5.982 6.108 1.00 1.00 H new ATOM 0 HG CYS A 68 75.644 4.517 4.727 1.00 1.00 H new ATOM 1005 N PRO A 69 71.069 3.329 4.175 1.00 1.00 N ATOM 1006 CA PRO A 69 70.709 1.900 4.368 1.00 1.00 C ATOM 1007 C PRO A 69 71.737 1.156 5.222 1.00 1.00 C ATOM 1008 O PRO A 69 71.457 0.115 5.782 1.00 1.00 O ATOM 1009 CB PRO A 69 70.678 1.357 2.943 1.00 1.00 C ATOM 1010 CG PRO A 69 70.232 2.517 2.113 1.00 1.00 C ATOM 1011 CD PRO A 69 70.744 3.784 2.813 1.00 1.00 C ATOM 0 HA PRO A 69 69.767 1.774 4.901 1.00 1.00 H new ATOM 0 HB2 PRO A 69 71.660 1.000 2.632 1.00 1.00 H new ATOM 0 HB3 PRO A 69 69.990 0.516 2.853 1.00 1.00 H new ATOM 0 HG2 PRO A 69 70.632 2.445 1.102 1.00 1.00 H new ATOM 0 HG3 PRO A 69 69.146 2.535 2.026 1.00 1.00 H new ATOM 0 HD2 PRO A 69 71.620 4.193 2.309 1.00 1.00 H new ATOM 0 HD3 PRO A 69 69.987 4.568 2.824 1.00 1.00 H new ATOM 1019 N TRP A 70 72.922 1.692 5.341 1.00 1.00 N ATOM 1020 CA TRP A 70 73.953 1.022 6.177 1.00 1.00 C ATOM 1021 C TRP A 70 73.431 0.930 7.610 1.00 1.00 C ATOM 1022 O TRP A 70 74.070 0.376 8.481 1.00 1.00 O ATOM 1023 CB TRP A 70 75.246 1.841 6.156 1.00 1.00 C ATOM 1024 CG TRP A 70 76.333 1.074 6.839 1.00 1.00 C ATOM 1025 CD1 TRP A 70 76.785 -0.141 6.455 1.00 1.00 C ATOM 1026 CD2 TRP A 70 77.110 1.448 8.015 1.00 1.00 C ATOM 1027 NE1 TRP A 70 77.789 -0.539 7.319 1.00 1.00 N ATOM 1028 CE2 TRP A 70 78.027 0.406 8.297 1.00 1.00 C ATOM 1029 CE3 TRP A 70 77.109 2.575 8.854 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 78.911 0.483 9.376 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 77.996 2.656 9.938 1.00 1.00 C ATOM 1032 CH2 TRP A 70 78.895 1.613 10.199 1.00 1.00 C ATOM 0 H TRP A 70 73.218 2.561 4.897 1.00 1.00 H new ATOM 0 HA TRP A 70 74.158 0.025 5.787 1.00 1.00 H new ATOM 0 HB2 TRP A 70 75.533 2.062 5.128 1.00 1.00 H new ATOM 0 HB3 TRP A 70 75.092 2.797 6.656 1.00 1.00 H new ATOM 0 HD1 TRP A 70 76.421 -0.708 5.611 1.00 1.00 H new ATOM 0 HE1 TRP A 70 78.292 -1.423 7.243 1.00 1.00 H new ATOM 0 HE3 TRP A 70 76.420 3.385 8.663 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 79.601 -0.324 9.573 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 77.986 3.528 10.575 1.00 1.00 H new ATOM 0 HH2 TRP A 70 79.575 1.682 11.035 1.00 1.00 H new ATOM 1043 N GLU A 71 72.267 1.475 7.855 1.00 1.00 N ATOM 1044 CA GLU A 71 71.683 1.429 9.226 1.00 1.00 C ATOM 1045 C GLU A 71 70.477 0.488 9.226 1.00 1.00 C ATOM 1046 O GLU A 71 70.396 -0.433 10.014 1.00 1.00 O ATOM 1047 CB GLU A 71 71.238 2.835 9.632 1.00 1.00 C ATOM 1048 CG GLU A 71 72.466 3.734 9.784 1.00 1.00 C ATOM 1049 CD GLU A 71 72.040 5.090 10.352 1.00 1.00 C ATOM 1050 OE1 GLU A 71 71.827 5.167 11.550 1.00 1.00 O ATOM 1051 OE2 GLU A 71 71.934 6.027 9.578 1.00 1.00 O ATOM 0 H GLU A 71 71.694 1.952 7.159 1.00 1.00 H new ATOM 0 HA GLU A 71 72.428 1.066 9.934 1.00 1.00 H new ATOM 0 HB2 GLU A 71 70.564 3.246 8.880 1.00 1.00 H new ATOM 0 HB3 GLU A 71 70.684 2.796 10.570 1.00 1.00 H new ATOM 0 HG2 GLU A 71 73.194 3.264 10.445 1.00 1.00 H new ATOM 0 HG3 GLU A 71 72.953 3.869 8.818 1.00 1.00 H new ATOM 1058 N ALA A 72 69.540 0.710 8.343 1.00 1.00 N ATOM 1059 CA ALA A 72 68.342 -0.175 8.289 1.00 1.00 C ATOM 1060 C ALA A 72 68.767 -1.576 7.842 1.00 1.00 C ATOM 1061 O ALA A 72 68.619 -2.540 8.566 1.00 1.00 O ATOM 1062 CB ALA A 72 67.332 0.394 7.291 1.00 1.00 C ATOM 0 H ALA A 72 69.553 1.465 7.658 1.00 1.00 H new ATOM 0 HA ALA A 72 67.884 -0.230 9.277 1.00 1.00 H new ATOM 0 HB1 ALA A 72 66.456 -0.253 7.251 1.00 1.00 H new ATOM 0 HB2 ALA A 72 67.031 1.393 7.607 1.00 1.00 H new ATOM 0 HB3 ALA A 72 67.788 0.448 6.303 1.00 1.00 H new ATOM 1068 N CYS A 73 69.301 -1.695 6.655 1.00 1.00 N ATOM 1069 CA CYS A 73 69.741 -3.032 6.166 1.00 1.00 C ATOM 1070 C CYS A 73 70.997 -3.460 6.926 1.00 1.00 C ATOM 1071 O CYS A 73 71.994 -3.830 6.338 1.00 1.00 O ATOM 1072 CB CYS A 73 70.055 -2.953 4.671 1.00 1.00 C ATOM 1073 SG CYS A 73 68.522 -2.689 3.745 1.00 1.00 S ATOM 0 H CYS A 73 69.451 -0.924 6.004 1.00 1.00 H new ATOM 0 HA CYS A 73 68.946 -3.759 6.331 1.00 1.00 H new ATOM 0 HB2 CYS A 73 70.754 -2.139 4.478 1.00 1.00 H new ATOM 0 HB3 CYS A 73 70.538 -3.873 4.341 1.00 1.00 H new ATOM 0 HG CYS A 73 68.789 -2.620 2.475 1.00 1.00 H new ATOM 1078 N ASN A 74 70.959 -3.405 8.229 1.00 1.00 N ATOM 1079 CA ASN A 74 72.152 -3.799 9.029 1.00 1.00 C ATOM 1080 C ASN A 74 73.279 -2.795 8.776 1.00 1.00 C ATOM 1081 O ASN A 74 73.046 -1.697 8.313 1.00 1.00 O ATOM 1082 CB ASN A 74 72.606 -5.204 8.623 1.00 1.00 C ATOM 1083 CG ASN A 74 71.385 -6.047 8.250 1.00 1.00 C ATOM 1084 OD1 ASN A 74 71.315 -6.589 7.165 1.00 1.00 O ATOM 1085 ND2 ASN A 74 70.413 -6.181 9.110 1.00 1.00 N ATOM 0 H ASN A 74 70.152 -3.104 8.775 1.00 1.00 H new ATOM 0 HA ASN A 74 71.898 -3.802 10.089 1.00 1.00 H new ATOM 0 HB2 ASN A 74 73.293 -5.146 7.779 1.00 1.00 H new ATOM 0 HB3 ASN A 74 73.149 -5.674 9.443 1.00 1.00 H new ATOM 0 HD21 ASN A 74 69.594 -6.741 8.871 1.00 1.00 H new ATOM 0 HD22 ASN A 74 70.472 -5.726 10.021 1.00 1.00 H new ATOM 1092 N HIS A 75 74.497 -3.158 9.078 1.00 1.00 N ATOM 1093 CA HIS A 75 75.634 -2.215 8.855 1.00 1.00 C ATOM 1094 C HIS A 75 76.881 -3.002 8.426 1.00 1.00 C ATOM 1095 O HIS A 75 77.916 -2.939 9.058 1.00 1.00 O ATOM 1096 CB HIS A 75 75.916 -1.434 10.153 1.00 1.00 C ATOM 1097 CG HIS A 75 75.112 -2.025 11.278 1.00 1.00 C ATOM 1098 ND1 HIS A 75 73.738 -1.860 11.370 1.00 1.00 N ATOM 1099 CD2 HIS A 75 75.473 -2.782 12.366 1.00 1.00 C ATOM 1100 CE1 HIS A 75 73.324 -2.503 12.477 1.00 1.00 C ATOM 1101 NE2 HIS A 75 74.342 -3.080 13.119 1.00 1.00 N ATOM 0 H HIS A 75 74.755 -4.064 9.469 1.00 1.00 H new ATOM 0 HA HIS A 75 75.375 -1.509 8.066 1.00 1.00 H new ATOM 0 HB2 HIS A 75 76.979 -1.475 10.391 1.00 1.00 H new ATOM 0 HB3 HIS A 75 75.659 -0.383 10.021 1.00 1.00 H new ATOM 0 HD2 HIS A 75 76.479 -3.097 12.600 1.00 1.00 H new ATOM 0 HE1 HIS A 75 72.296 -2.547 12.805 1.00 1.00 H new ATOM 0 HE2 HIS A 75 74.300 -3.625 13.980 1.00 1.00 H new ATOM 1110 N CYS A 76 76.788 -3.738 7.347 1.00 1.00 N ATOM 1111 CA CYS A 76 77.964 -4.524 6.870 1.00 1.00 C ATOM 1112 C CYS A 76 78.693 -5.135 8.066 1.00 1.00 C ATOM 1113 O CYS A 76 79.900 -5.052 8.179 1.00 1.00 O ATOM 1114 CB CYS A 76 78.919 -3.602 6.110 1.00 1.00 C ATOM 1115 SG CYS A 76 78.067 -2.902 4.674 1.00 1.00 S ATOM 0 H CYS A 76 75.947 -3.828 6.776 1.00 1.00 H new ATOM 0 HA CYS A 76 77.622 -5.320 6.209 1.00 1.00 H new ATOM 0 HB2 CYS A 76 79.268 -2.803 6.764 1.00 1.00 H new ATOM 0 HB3 CYS A 76 79.800 -4.158 5.788 1.00 1.00 H new ATOM 0 HG CYS A 76 77.749 -1.666 4.919 1.00 1.00 H new ATOM 1120 N GLU A 77 77.969 -5.739 8.964 1.00 1.00 N ATOM 1121 CA GLU A 77 78.622 -6.344 10.158 1.00 1.00 C ATOM 1122 C GLU A 77 79.583 -7.454 9.713 1.00 1.00 C ATOM 1123 O GLU A 77 80.349 -7.287 8.784 1.00 1.00 O ATOM 1124 CB GLU A 77 77.544 -6.911 11.097 1.00 1.00 C ATOM 1125 CG GLU A 77 77.971 -6.700 12.551 1.00 1.00 C ATOM 1126 CD GLU A 77 76.866 -7.195 13.485 1.00 1.00 C ATOM 1127 OE1 GLU A 77 75.865 -6.508 13.603 1.00 1.00 O ATOM 1128 OE2 GLU A 77 77.040 -8.253 14.068 1.00 1.00 O ATOM 0 H GLU A 77 76.955 -5.840 8.924 1.00 1.00 H new ATOM 0 HA GLU A 77 79.191 -5.583 10.692 1.00 1.00 H new ATOM 0 HB2 GLU A 77 76.590 -6.418 10.912 1.00 1.00 H new ATOM 0 HB3 GLU A 77 77.397 -7.973 10.900 1.00 1.00 H new ATOM 0 HG2 GLU A 77 78.898 -7.238 12.750 1.00 1.00 H new ATOM 0 HG3 GLU A 77 78.169 -5.644 12.733 1.00 1.00 H new ATOM 1135 N LEU A 78 79.561 -8.576 10.376 1.00 1.00 N ATOM 1136 CA LEU A 78 80.484 -9.685 10.006 1.00 1.00 C ATOM 1137 C LEU A 78 80.175 -10.198 8.595 1.00 1.00 C ATOM 1138 O LEU A 78 81.066 -10.583 7.864 1.00 1.00 O ATOM 1139 CB LEU A 78 80.323 -10.832 11.010 1.00 1.00 C ATOM 1140 CG LEU A 78 81.185 -10.558 12.244 1.00 1.00 C ATOM 1141 CD1 LEU A 78 80.574 -11.257 13.460 1.00 1.00 C ATOM 1142 CD2 LEU A 78 82.598 -11.096 12.006 1.00 1.00 C ATOM 0 H LEU A 78 78.941 -8.774 11.161 1.00 1.00 H new ATOM 0 HA LEU A 78 81.508 -9.311 10.025 1.00 1.00 H new ATOM 0 HB2 LEU A 78 79.277 -10.931 11.299 1.00 1.00 H new ATOM 0 HB3 LEU A 78 80.618 -11.775 10.550 1.00 1.00 H new ATOM 0 HG LEU A 78 81.228 -9.484 12.426 1.00 1.00 H new ATOM 0 HD11 LEU A 78 81.188 -11.062 14.339 1.00 1.00 H new ATOM 0 HD12 LEU A 78 79.567 -10.877 13.630 1.00 1.00 H new ATOM 0 HD13 LEU A 78 80.531 -12.331 13.279 1.00 1.00 H new ATOM 0 HD21 LEU A 78 83.214 -10.902 12.884 1.00 1.00 H new ATOM 0 HD22 LEU A 78 82.553 -12.170 11.825 1.00 1.00 H new ATOM 0 HD23 LEU A 78 83.035 -10.600 11.139 1.00 1.00 H new