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= -6.55! C(o=-12!,f=-21!) USER MOD Set 1.2: A 75 HIS : no HD1:sc= -5.01! C(o=-12!,f=-13!) USER MOD Single : A 60 CYS SG : rot 180:sc= -1.43 USER MOD Single : A 62 THR OG1 : rot 50:sc= 1.17 USER MOD Single : A 65 THR OG1 : rot 82:sc= -0.87! USER MOD Single : A 68 CYS SG : rot 180:sc= -0.0948 USER MOD Single : A 73 CYS SG : rot 63:sc= 0.881 USER MOD Single : A 76 CYS SG : rot -40:sc= 0.64 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 78.677 13.618 2.198 1.00 1.00 N ATOM 878 CA GLY A 59 78.343 13.372 0.766 1.00 1.00 C ATOM 879 C GLY A 59 78.427 11.873 0.476 1.00 1.00 C ATOM 880 O GLY A 59 77.668 11.086 1.007 1.00 1.00 O ATOM 0 HA2 GLY A 59 77.341 13.741 0.546 1.00 1.00 H new ATOM 0 HA3 GLY A 59 79.032 13.918 0.121 1.00 1.00 H new ATOM 884 N CYS A 60 79.345 11.472 -0.360 1.00 1.00 N ATOM 885 CA CYS A 60 79.480 10.024 -0.683 1.00 1.00 C ATOM 886 C CYS A 60 80.716 9.809 -1.558 1.00 1.00 C ATOM 887 O CYS A 60 80.639 9.234 -2.625 1.00 1.00 O ATOM 888 CB CYS A 60 78.234 9.551 -1.436 1.00 1.00 C ATOM 889 SG CYS A 60 78.112 7.748 -1.329 1.00 1.00 S ATOM 0 H CYS A 60 80.008 12.086 -0.834 1.00 1.00 H new ATOM 0 HA CYS A 60 79.585 9.455 0.240 1.00 1.00 H new ATOM 0 HB2 CYS A 60 77.342 10.012 -1.011 1.00 1.00 H new ATOM 0 HB3 CYS A 60 78.287 9.861 -2.480 1.00 1.00 H new ATOM 0 HG CYS A 60 77.053 7.346 -1.967 1.00 1.00 H new ATOM 894 N GLY A 61 81.857 10.264 -1.115 1.00 1.00 N ATOM 895 CA GLY A 61 83.098 10.084 -1.923 1.00 1.00 C ATOM 896 C GLY A 61 83.197 8.630 -2.387 1.00 1.00 C ATOM 897 O GLY A 61 83.758 7.791 -1.711 1.00 1.00 O ATOM 0 H GLY A 61 81.984 10.753 -0.229 1.00 1.00 H new ATOM 0 HA2 GLY A 61 83.084 10.752 -2.784 1.00 1.00 H new ATOM 0 HA3 GLY A 61 83.973 10.348 -1.329 1.00 1.00 H new ATOM 901 N THR A 62 82.651 8.326 -3.535 1.00 1.00 N ATOM 902 CA THR A 62 82.702 6.925 -4.046 1.00 1.00 C ATOM 903 C THR A 62 83.675 6.832 -5.222 1.00 1.00 C ATOM 904 O THR A 62 83.291 6.976 -6.366 1.00 1.00 O ATOM 905 CB THR A 62 81.305 6.506 -4.516 1.00 1.00 C ATOM 906 OG1 THR A 62 80.882 7.367 -5.564 1.00 1.00 O ATOM 907 CG2 THR A 62 80.322 6.599 -3.348 1.00 1.00 C ATOM 0 H THR A 62 82.171 8.990 -4.142 1.00 1.00 H new ATOM 0 HA THR A 62 83.040 6.266 -3.246 1.00 1.00 H new ATOM 0 HB THR A 62 81.336 5.479 -4.880 1.00 1.00 H new ATOM 0 HG1 THR A 62 81.587 7.428 -6.242 1.00 1.00 H new ATOM 0 HG21 THR A 62 79.329 6.301 -3.684 1.00 1.00 H new ATOM 0 HG22 THR A 62 80.647 5.938 -2.545 1.00 1.00 H new ATOM 0 HG23 THR A 62 80.288 7.625 -2.982 1.00 1.00 H new ATOM 915 N ASP A 63 84.930 6.571 -4.960 1.00 1.00 N ATOM 916 CA ASP A 63 85.903 6.446 -6.082 1.00 1.00 C ATOM 917 C ASP A 63 85.309 5.488 -7.112 1.00 1.00 C ATOM 918 O ASP A 63 85.718 5.437 -8.255 1.00 1.00 O ATOM 919 CB ASP A 63 87.228 5.886 -5.558 1.00 1.00 C ATOM 920 CG ASP A 63 88.165 5.607 -6.735 1.00 1.00 C ATOM 921 OD1 ASP A 63 88.114 4.506 -7.258 1.00 1.00 O ATOM 922 OD2 ASP A 63 88.918 6.498 -7.092 1.00 1.00 O ATOM 0 H ASP A 63 85.319 6.440 -4.026 1.00 1.00 H new ATOM 0 HA ASP A 63 86.092 7.420 -6.533 1.00 1.00 H new ATOM 0 HB2 ASP A 63 87.690 6.597 -4.872 1.00 1.00 H new ATOM 0 HB3 ASP A 63 87.051 4.969 -4.995 1.00 1.00 H new ATOM 927 N ILE A 64 84.325 4.740 -6.697 1.00 1.00 N ATOM 928 CA ILE A 64 83.650 3.781 -7.608 1.00 1.00 C ATOM 929 C ILE A 64 82.922 4.578 -8.682 1.00 1.00 C ATOM 930 O ILE A 64 83.436 4.774 -9.761 1.00 1.00 O ATOM 931 CB ILE A 64 82.667 2.954 -6.789 1.00 1.00 C ATOM 932 CG1 ILE A 64 83.438 1.942 -5.939 1.00 1.00 C ATOM 933 CG2 ILE A 64 81.717 2.210 -7.730 1.00 1.00 C ATOM 934 CD1 ILE A 64 84.627 2.635 -5.271 1.00 1.00 C ATOM 0 H ILE A 64 83.955 4.755 -5.747 1.00 1.00 H new ATOM 0 HA ILE A 64 84.365 3.111 -8.085 1.00 1.00 H new ATOM 0 HB ILE A 64 82.092 3.613 -6.139 1.00 1.00 H new ATOM 0 HG12 ILE A 64 82.782 1.513 -5.182 1.00 1.00 H new ATOM 0 HG13 ILE A 64 83.787 1.119 -6.562 1.00 1.00 H new ATOM 0 HG21 ILE A 64 81.014 1.618 -7.144 1.00 1.00 H new ATOM 0 HG22 ILE A 64 81.168 2.930 -8.337 1.00 1.00 H new ATOM 0 HG23 ILE A 64 82.292 1.551 -8.381 1.00 1.00 H new ATOM 0 HD11 ILE A 64 85.176 1.913 -4.666 1.00 1.00 H new ATOM 0 HD12 ILE A 64 85.287 3.043 -6.036 1.00 1.00 H new ATOM 0 HD13 ILE A 64 84.267 3.443 -4.634 1.00 1.00 H new ATOM 946 N THR A 65 81.737 5.047 -8.375 1.00 1.00 N ATOM 947 CA THR A 65 80.941 5.864 -9.350 1.00 1.00 C ATOM 948 C THR A 65 79.480 5.408 -9.336 1.00 1.00 C ATOM 949 O THR A 65 78.598 6.155 -8.959 1.00 1.00 O ATOM 950 CB THR A 65 81.497 5.733 -10.777 1.00 1.00 C ATOM 951 OG1 THR A 65 82.806 6.282 -10.825 1.00 1.00 O ATOM 952 CG2 THR A 65 80.589 6.486 -11.752 1.00 1.00 C ATOM 0 H THR A 65 81.279 4.897 -7.476 1.00 1.00 H new ATOM 0 HA THR A 65 81.011 6.909 -9.047 1.00 1.00 H new ATOM 0 HB THR A 65 81.533 4.681 -11.058 1.00 1.00 H new ATOM 0 HG1 THR A 65 83.451 5.618 -10.503 1.00 1.00 H new ATOM 0 HG21 THR A 65 80.984 6.392 -12.763 1.00 1.00 H new ATOM 0 HG22 THR A 65 79.585 6.064 -11.714 1.00 1.00 H new ATOM 0 HG23 THR A 65 80.550 7.539 -11.474 1.00 1.00 H new ATOM 960 N VAL A 66 79.207 4.199 -9.762 1.00 1.00 N ATOM 961 CA VAL A 66 77.789 3.724 -9.788 1.00 1.00 C ATOM 962 C VAL A 66 77.647 2.378 -9.070 1.00 1.00 C ATOM 963 O VAL A 66 76.730 2.188 -8.295 1.00 1.00 O ATOM 964 CB VAL A 66 77.325 3.568 -11.243 1.00 1.00 C ATOM 965 CG1 VAL A 66 76.787 4.906 -11.754 1.00 1.00 C ATOM 966 CG2 VAL A 66 78.508 3.131 -12.110 1.00 1.00 C ATOM 0 H VAL A 66 79.899 3.525 -10.090 1.00 1.00 H new ATOM 0 HA VAL A 66 77.173 4.462 -9.274 1.00 1.00 H new ATOM 0 HB VAL A 66 76.537 2.816 -11.294 1.00 1.00 H new ATOM 0 HG11 VAL A 66 76.458 4.795 -12.787 1.00 1.00 H new ATOM 0 HG12 VAL A 66 75.945 5.219 -11.136 1.00 1.00 H new ATOM 0 HG13 VAL A 66 77.574 5.658 -11.703 1.00 1.00 H new ATOM 0 HG21 VAL A 66 78.180 3.020 -13.144 1.00 1.00 H new ATOM 0 HG22 VAL A 66 79.295 3.884 -12.058 1.00 1.00 H new ATOM 0 HG23 VAL A 66 78.893 2.178 -11.747 1.00 1.00 H new ATOM 976 N ILE A 67 78.512 1.428 -9.332 1.00 1.00 N ATOM 977 CA ILE A 67 78.358 0.099 -8.662 1.00 1.00 C ATOM 978 C ILE A 67 79.651 -0.348 -7.977 1.00 1.00 C ATOM 979 O ILE A 67 80.478 -1.024 -8.555 1.00 1.00 O ATOM 980 CB ILE A 67 77.960 -0.953 -9.700 1.00 1.00 C ATOM 981 CG1 ILE A 67 76.582 -0.610 -10.269 1.00 1.00 C ATOM 982 CG2 ILE A 67 77.908 -2.331 -9.037 1.00 1.00 C ATOM 983 CD1 ILE A 67 75.495 -1.174 -9.353 1.00 1.00 C ATOM 0 H ILE A 67 79.304 1.512 -9.969 1.00 1.00 H new ATOM 0 HA ILE A 67 77.585 0.202 -7.900 1.00 1.00 H new ATOM 0 HB ILE A 67 78.695 -0.965 -10.505 1.00 1.00 H new ATOM 0 HG12 ILE A 67 76.473 0.471 -10.358 1.00 1.00 H new ATOM 0 HG13 ILE A 67 76.478 -1.024 -11.272 1.00 1.00 H new ATOM 0 HG21 ILE A 67 77.625 -3.080 -9.776 1.00 1.00 H new ATOM 0 HG22 ILE A 67 78.889 -2.576 -8.630 1.00 1.00 H new ATOM 0 HG23 ILE A 67 77.173 -2.320 -8.232 1.00 1.00 H new ATOM 0 HD11 ILE A 67 74.514 -0.929 -9.759 1.00 1.00 H new ATOM 0 HD12 ILE A 67 75.600 -2.257 -9.287 1.00 1.00 H new ATOM 0 HD13 ILE A 67 75.595 -0.739 -8.359 1.00 1.00 H new ATOM 995 N CYS A 68 79.800 -0.003 -6.733 1.00 1.00 N ATOM 996 CA CYS A 68 81.001 -0.426 -5.964 1.00 1.00 C ATOM 997 C CYS A 68 80.995 -1.952 -5.834 1.00 1.00 C ATOM 998 O CYS A 68 79.960 -2.581 -5.919 1.00 1.00 O ATOM 999 CB CYS A 68 80.943 0.203 -4.567 1.00 1.00 C ATOM 1000 SG CYS A 68 79.881 1.668 -4.609 1.00 1.00 S ATOM 0 H CYS A 68 79.132 0.562 -6.208 1.00 1.00 H new ATOM 0 HA CYS A 68 81.908 -0.104 -6.476 1.00 1.00 H new ATOM 0 HB2 CYS A 68 80.557 -0.519 -3.847 1.00 1.00 H new ATOM 0 HB3 CYS A 68 81.945 0.477 -4.238 1.00 1.00 H new ATOM 0 HG CYS A 68 79.829 2.201 -3.424 1.00 1.00 H new ATOM 1005 N PRO A 69 82.136 -2.551 -5.620 1.00 1.00 N ATOM 1006 CA PRO A 69 82.237 -4.030 -5.467 1.00 1.00 C ATOM 1007 C PRO A 69 81.305 -4.540 -4.364 1.00 1.00 C ATOM 1008 O PRO A 69 80.866 -5.673 -4.379 1.00 1.00 O ATOM 1009 CB PRO A 69 83.713 -4.277 -5.104 1.00 1.00 C ATOM 1010 CG PRO A 69 84.279 -2.940 -4.746 1.00 1.00 C ATOM 1011 CD PRO A 69 83.445 -1.898 -5.492 1.00 1.00 C ATOM 0 HA PRO A 69 81.938 -4.559 -6.372 1.00 1.00 H new ATOM 0 HB2 PRO A 69 83.798 -4.973 -4.269 1.00 1.00 H new ATOM 0 HB3 PRO A 69 84.253 -4.717 -5.943 1.00 1.00 H new ATOM 0 HG2 PRO A 69 84.232 -2.775 -3.670 1.00 1.00 H new ATOM 0 HG3 PRO A 69 85.328 -2.874 -5.033 1.00 1.00 H new ATOM 0 HD2 PRO A 69 83.377 -0.963 -4.936 1.00 1.00 H new ATOM 0 HD3 PRO A 69 83.874 -1.660 -6.465 1.00 1.00 H new ATOM 1019 N TRP A 70 80.994 -3.702 -3.413 1.00 1.00 N ATOM 1020 CA TRP A 70 80.084 -4.122 -2.312 1.00 1.00 C ATOM 1021 C TRP A 70 78.629 -4.028 -2.786 1.00 1.00 C ATOM 1022 O TRP A 70 77.779 -3.500 -2.096 1.00 1.00 O ATOM 1023 CB TRP A 70 80.283 -3.196 -1.107 1.00 1.00 C ATOM 1024 CG TRP A 70 81.542 -3.569 -0.392 1.00 1.00 C ATOM 1025 CD1 TRP A 70 81.828 -4.803 0.084 1.00 1.00 C ATOM 1026 CD2 TRP A 70 82.685 -2.727 -0.062 1.00 1.00 C ATOM 1027 NE1 TRP A 70 83.074 -4.773 0.683 1.00 1.00 N ATOM 1028 CE2 TRP A 70 83.643 -3.517 0.620 1.00 1.00 C ATOM 1029 CE3 TRP A 70 82.982 -1.372 -0.286 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 84.853 -2.978 1.063 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 84.196 -0.827 0.158 1.00 1.00 C ATOM 1032 CH2 TRP A 70 85.130 -1.627 0.831 1.00 1.00 C ATOM 0 H TRP A 70 81.333 -2.742 -3.352 1.00 1.00 H new ATOM 0 HA TRP A 70 80.310 -5.150 -2.027 1.00 1.00 H new ATOM 0 HB2 TRP A 70 80.334 -2.158 -1.437 1.00 1.00 H new ATOM 0 HB3 TRP A 70 79.432 -3.274 -0.431 1.00 1.00 H new ATOM 0 HD1 TRP A 70 81.188 -5.670 0.008 1.00 1.00 H new ATOM 0 HE1 TRP A 70 83.519 -5.581 1.119 1.00 1.00 H new ATOM 0 HE3 TRP A 70 82.271 -0.746 -0.804 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 85.569 -3.599 1.580 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 84.413 0.216 -0.020 1.00 1.00 H new ATOM 0 HH2 TRP A 70 86.062 -1.200 1.170 1.00 1.00 H new ATOM 1043 N GLU A 71 78.332 -4.530 -3.956 1.00 1.00 N ATOM 1044 CA GLU A 71 76.927 -4.456 -4.460 1.00 1.00 C ATOM 1045 C GLU A 71 76.616 -5.695 -5.304 1.00 1.00 C ATOM 1046 O GLU A 71 75.547 -5.818 -5.867 1.00 1.00 O ATOM 1047 CB GLU A 71 76.758 -3.193 -5.318 1.00 1.00 C ATOM 1048 CG GLU A 71 75.885 -2.182 -4.572 1.00 1.00 C ATOM 1049 CD GLU A 71 75.710 -0.927 -5.430 1.00 1.00 C ATOM 1050 OE1 GLU A 71 76.547 -0.044 -5.331 1.00 1.00 O ATOM 1051 OE2 GLU A 71 74.743 -0.870 -6.172 1.00 1.00 O ATOM 0 H GLU A 71 78.996 -4.986 -4.582 1.00 1.00 H new ATOM 0 HA GLU A 71 76.241 -4.416 -3.614 1.00 1.00 H new ATOM 0 HB2 GLU A 71 77.732 -2.756 -5.537 1.00 1.00 H new ATOM 0 HB3 GLU A 71 76.301 -3.448 -6.274 1.00 1.00 H new ATOM 0 HG2 GLU A 71 74.913 -2.621 -4.348 1.00 1.00 H new ATOM 0 HG3 GLU A 71 76.345 -1.922 -3.618 1.00 1.00 H new ATOM 1058 N ALA A 72 77.537 -6.613 -5.400 1.00 1.00 N ATOM 1059 CA ALA A 72 77.279 -7.835 -6.212 1.00 1.00 C ATOM 1060 C ALA A 72 76.226 -8.698 -5.516 1.00 1.00 C ATOM 1061 O ALA A 72 76.497 -9.803 -5.089 1.00 1.00 O ATOM 1062 CB ALA A 72 78.574 -8.632 -6.363 1.00 1.00 C ATOM 0 H ALA A 72 78.453 -6.571 -4.954 1.00 1.00 H new ATOM 0 HA ALA A 72 76.916 -7.544 -7.198 1.00 1.00 H new ATOM 0 HB1 ALA A 72 78.384 -9.526 -6.957 1.00 1.00 H new ATOM 0 HB2 ALA A 72 79.323 -8.017 -6.862 1.00 1.00 H new ATOM 0 HB3 ALA A 72 78.940 -8.922 -5.378 1.00 1.00 H new ATOM 1068 N CYS A 73 75.025 -8.203 -5.399 1.00 1.00 N ATOM 1069 CA CYS A 73 73.954 -8.995 -4.733 1.00 1.00 C ATOM 1070 C CYS A 73 73.390 -10.019 -5.722 1.00 1.00 C ATOM 1071 O CYS A 73 73.309 -11.195 -5.432 1.00 1.00 O ATOM 1072 CB CYS A 73 72.836 -8.055 -4.273 1.00 1.00 C ATOM 1073 SG CYS A 73 73.539 -6.437 -3.867 1.00 1.00 S ATOM 0 H CYS A 73 74.739 -7.284 -5.736 1.00 1.00 H new ATOM 0 HA CYS A 73 74.367 -9.515 -3.869 1.00 1.00 H new ATOM 0 HB2 CYS A 73 72.087 -7.952 -5.058 1.00 1.00 H new ATOM 0 HB3 CYS A 73 72.330 -8.473 -3.403 1.00 1.00 H new ATOM 0 HG CYS A 73 74.074 -5.917 -4.932 1.00 1.00 H new ATOM 1078 N ASN A 74 73.004 -9.573 -6.890 1.00 1.00 N ATOM 1079 CA ASN A 74 72.442 -10.504 -7.914 1.00 1.00 C ATOM 1080 C ASN A 74 71.702 -9.687 -8.979 1.00 1.00 C ATOM 1081 O ASN A 74 72.196 -9.475 -10.069 1.00 1.00 O ATOM 1082 CB ASN A 74 71.468 -11.486 -7.247 1.00 1.00 C ATOM 1083 CG ASN A 74 70.497 -12.035 -8.294 1.00 1.00 C ATOM 1084 OD1 ASN A 74 69.363 -11.605 -8.372 1.00 1.00 O ATOM 1085 ND2 ASN A 74 70.896 -12.973 -9.108 1.00 1.00 N ATOM 0 H ASN A 74 73.055 -8.596 -7.180 1.00 1.00 H new ATOM 0 HA ASN A 74 73.251 -11.068 -8.378 1.00 1.00 H new ATOM 0 HB2 ASN A 74 72.020 -12.304 -6.784 1.00 1.00 H new ATOM 0 HB3 ASN A 74 70.916 -10.984 -6.452 1.00 1.00 H new ATOM 0 HD21 ASN A 74 70.256 -13.345 -9.810 1.00 1.00 H new ATOM 0 HD22 ASN A 74 71.848 -13.334 -9.043 1.00 1.00 H new ATOM 1092 N HIS A 75 70.520 -9.224 -8.669 1.00 1.00 N ATOM 1093 CA HIS A 75 69.749 -8.417 -9.660 1.00 1.00 C ATOM 1094 C HIS A 75 70.259 -6.976 -9.641 1.00 1.00 C ATOM 1095 O HIS A 75 69.513 -6.038 -9.840 1.00 1.00 O ATOM 1096 CB HIS A 75 68.265 -8.436 -9.291 1.00 1.00 C ATOM 1097 CG HIS A 75 67.716 -9.822 -9.489 1.00 1.00 C ATOM 1098 ND1 HIS A 75 68.309 -10.737 -10.347 1.00 1.00 N ATOM 1099 CD2 HIS A 75 66.629 -10.465 -8.947 1.00 1.00 C ATOM 1100 CE1 HIS A 75 67.585 -11.869 -10.299 1.00 1.00 C ATOM 1101 NE2 HIS A 75 66.552 -11.756 -9.462 1.00 1.00 N ATOM 0 H HIS A 75 70.055 -9.370 -7.773 1.00 1.00 H new ATOM 0 HA HIS A 75 69.879 -8.840 -10.656 1.00 1.00 H new ATOM 0 HB2 HIS A 75 68.133 -8.126 -8.254 1.00 1.00 H new ATOM 0 HB3 HIS A 75 67.717 -7.725 -9.909 1.00 1.00 H new ATOM 0 HD2 HIS A 75 65.942 -10.036 -8.233 1.00 1.00 H new ATOM 0 HE1 HIS A 75 67.811 -12.759 -10.867 1.00 1.00 H new ATOM 0 HE2 HIS A 75 65.853 -12.466 -9.245 1.00 1.00 H new ATOM 1110 N CYS A 76 71.527 -6.797 -9.399 1.00 1.00 N ATOM 1111 CA CYS A 76 72.097 -5.421 -9.361 1.00 1.00 C ATOM 1112 C CYS A 76 73.619 -5.506 -9.481 1.00 1.00 C ATOM 1113 O CYS A 76 74.318 -4.516 -9.391 1.00 1.00 O ATOM 1114 CB CYS A 76 71.726 -4.755 -8.034 1.00 1.00 C ATOM 1115 SG CYS A 76 72.348 -3.055 -8.016 1.00 1.00 S ATOM 0 H CYS A 76 72.196 -7.547 -9.225 1.00 1.00 H new ATOM 0 HA CYS A 76 71.696 -4.833 -10.186 1.00 1.00 H new ATOM 0 HB2 CYS A 76 70.644 -4.759 -7.903 1.00 1.00 H new ATOM 0 HB3 CYS A 76 72.150 -5.317 -7.202 1.00 1.00 H new ATOM 0 HG CYS A 76 73.532 -3.021 -8.551 1.00 1.00 H new ATOM 1120 N GLU A 77 74.132 -6.689 -9.676 1.00 1.00 N ATOM 1121 CA GLU A 77 75.606 -6.860 -9.796 1.00 1.00 C ATOM 1122 C GLU A 77 76.091 -6.312 -11.140 1.00 1.00 C ATOM 1123 O GLU A 77 75.339 -6.203 -12.088 1.00 1.00 O ATOM 1124 CB GLU A 77 75.949 -8.349 -9.704 1.00 1.00 C ATOM 1125 CG GLU A 77 77.453 -8.542 -9.909 1.00 1.00 C ATOM 1126 CD GLU A 77 77.835 -9.981 -9.559 1.00 1.00 C ATOM 1127 OE1 GLU A 77 77.019 -10.661 -8.958 1.00 1.00 O ATOM 1128 OE2 GLU A 77 78.938 -10.379 -9.897 1.00 1.00 O ATOM 0 H GLU A 77 73.590 -7.549 -9.758 1.00 1.00 H new ATOM 0 HA GLU A 77 76.097 -6.314 -8.990 1.00 1.00 H new ATOM 0 HB2 GLU A 77 75.651 -8.742 -8.732 1.00 1.00 H new ATOM 0 HB3 GLU A 77 75.394 -8.908 -10.458 1.00 1.00 H new ATOM 0 HG2 GLU A 77 77.721 -8.325 -10.943 1.00 1.00 H new ATOM 0 HG3 GLU A 77 78.009 -7.844 -9.282 1.00 1.00 H new ATOM 1135 N LEU A 78 77.353 -5.980 -11.228 1.00 1.00 N ATOM 1136 CA LEU A 78 77.916 -5.452 -12.506 1.00 1.00 C ATOM 1137 C LEU A 78 79.223 -6.194 -12.798 1.00 1.00 C ATOM 1138 O LEU A 78 79.266 -7.076 -13.630 1.00 1.00 O ATOM 1139 CB LEU A 78 78.183 -3.947 -12.363 1.00 1.00 C ATOM 1140 CG LEU A 78 78.294 -3.308 -13.748 1.00 1.00 C ATOM 1141 CD1 LEU A 78 79.418 -3.985 -14.535 1.00 1.00 C ATOM 1142 CD2 LEU A 78 76.972 -3.484 -14.498 1.00 1.00 C ATOM 0 H LEU A 78 78.023 -6.053 -10.462 1.00 1.00 H new ATOM 0 HA LEU A 78 77.213 -5.605 -13.325 1.00 1.00 H new ATOM 0 HB2 LEU A 78 77.377 -3.477 -11.799 1.00 1.00 H new ATOM 0 HB3 LEU A 78 79.103 -3.783 -11.802 1.00 1.00 H new ATOM 0 HG LEU A 78 78.514 -2.246 -13.640 1.00 1.00 H new ATOM 0 HD11 LEU A 78 79.497 -3.529 -15.522 1.00 1.00 H new ATOM 0 HD12 LEU A 78 80.361 -3.862 -14.002 1.00 1.00 H new ATOM 0 HD13 LEU A 78 79.198 -5.047 -14.642 1.00 1.00 H new ATOM 0 HD21 LEU A 78 77.050 -3.029 -15.485 1.00 1.00 H new ATOM 0 HD22 LEU A 78 76.753 -4.546 -14.605 1.00 1.00 H new ATOM 0 HD23 LEU A 78 76.170 -3.002 -13.939 1.00 1.00 H new