USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=7 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 7:sc= -0.0801 USER MOD Single : A 62 THR OG1 : rot -65:sc= 1.13 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 8:sc= -2.18 USER MOD Single : A 73 CYS SG : rot 180:sc= 0.0171 USER MOD Single : A 74 ASN : amide:sc= -2.88! C(o=-2.9!,f=-3.5!) USER MOD Single : A 75 HIS : no HE2:sc= -2.5! C(o=-2.5!,f=-4.4!) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 84.714 4.779 -6.051 1.00 1.00 N ATOM 878 CA GLY A 59 83.974 5.914 -5.430 1.00 1.00 C ATOM 879 C GLY A 59 82.555 5.968 -5.997 1.00 1.00 C ATOM 880 O GLY A 59 82.299 5.523 -7.099 1.00 1.00 O ATOM 0 HA2 GLY A 59 83.940 5.791 -4.347 1.00 1.00 H new ATOM 0 HA3 GLY A 59 84.492 6.852 -5.628 1.00 1.00 H new ATOM 884 N CYS A 60 81.628 6.509 -5.254 1.00 1.00 N ATOM 885 CA CYS A 60 80.225 6.589 -5.753 1.00 1.00 C ATOM 886 C CYS A 60 79.502 7.745 -5.060 1.00 1.00 C ATOM 887 O CYS A 60 79.602 7.924 -3.862 1.00 1.00 O ATOM 888 CB CYS A 60 79.499 5.278 -5.444 1.00 1.00 C ATOM 889 SG CYS A 60 80.175 3.955 -6.478 1.00 1.00 S ATOM 0 H CYS A 60 81.781 6.899 -4.324 1.00 1.00 H new ATOM 0 HA CYS A 60 80.232 6.757 -6.830 1.00 1.00 H new ATOM 0 HB2 CYS A 60 79.615 5.025 -4.390 1.00 1.00 H new ATOM 0 HB3 CYS A 60 78.431 5.389 -5.630 1.00 1.00 H new ATOM 0 HG CYS A 60 81.214 4.396 -7.123 1.00 1.00 H new ATOM 894 N GLY A 61 78.769 8.529 -5.803 1.00 1.00 N ATOM 895 CA GLY A 61 78.035 9.670 -5.185 1.00 1.00 C ATOM 896 C GLY A 61 76.718 9.164 -4.593 1.00 1.00 C ATOM 897 O GLY A 61 75.782 8.862 -5.306 1.00 1.00 O ATOM 0 H GLY A 61 78.647 8.429 -6.811 1.00 1.00 H new ATOM 0 HA2 GLY A 61 78.644 10.130 -4.407 1.00 1.00 H new ATOM 0 HA3 GLY A 61 77.839 10.439 -5.932 1.00 1.00 H new ATOM 901 N THR A 62 76.640 9.064 -3.294 1.00 1.00 N ATOM 902 CA THR A 62 75.384 8.572 -2.659 1.00 1.00 C ATOM 903 C THR A 62 75.328 9.036 -1.204 1.00 1.00 C ATOM 904 O THR A 62 75.271 8.235 -0.293 1.00 1.00 O ATOM 905 CB THR A 62 75.354 7.043 -2.707 1.00 1.00 C ATOM 906 OG1 THR A 62 74.343 6.564 -1.831 1.00 1.00 O ATOM 907 CG2 THR A 62 76.713 6.490 -2.273 1.00 1.00 C ATOM 0 H THR A 62 77.391 9.301 -2.645 1.00 1.00 H new ATOM 0 HA THR A 62 74.526 8.971 -3.199 1.00 1.00 H new ATOM 0 HB THR A 62 75.140 6.715 -3.724 1.00 1.00 H new ATOM 0 HG1 THR A 62 74.580 6.785 -0.906 1.00 1.00 H new ATOM 0 HG21 THR A 62 76.690 5.401 -2.308 1.00 1.00 H new ATOM 0 HG22 THR A 62 77.487 6.858 -2.946 1.00 1.00 H new ATOM 0 HG23 THR A 62 76.931 6.816 -1.256 1.00 1.00 H new ATOM 915 N ASP A 63 75.333 10.322 -0.977 1.00 1.00 N ATOM 916 CA ASP A 63 75.265 10.827 0.423 1.00 1.00 C ATOM 917 C ASP A 63 73.911 10.436 1.014 1.00 1.00 C ATOM 918 O ASP A 63 73.055 11.268 1.242 1.00 1.00 O ATOM 919 CB ASP A 63 75.409 12.350 0.429 1.00 1.00 C ATOM 920 CG ASP A 63 74.425 12.960 -0.571 1.00 1.00 C ATOM 921 OD1 ASP A 63 74.495 12.600 -1.735 1.00 1.00 O ATOM 922 OD2 ASP A 63 73.619 13.776 -0.157 1.00 1.00 O ATOM 0 H ASP A 63 75.381 11.042 -1.698 1.00 1.00 H new ATOM 0 HA ASP A 63 76.071 10.394 1.016 1.00 1.00 H new ATOM 0 HB2 ASP A 63 75.217 12.740 1.428 1.00 1.00 H new ATOM 0 HB3 ASP A 63 76.430 12.630 0.168 1.00 1.00 H new ATOM 927 N ILE A 64 73.708 9.170 1.246 1.00 1.00 N ATOM 928 CA ILE A 64 72.408 8.707 1.801 1.00 1.00 C ATOM 929 C ILE A 64 71.270 9.247 0.948 1.00 1.00 C ATOM 930 O ILE A 64 70.810 10.354 1.148 1.00 1.00 O ATOM 931 CB ILE A 64 72.221 9.216 3.226 1.00 1.00 C ATOM 932 CG1 ILE A 64 73.387 8.738 4.094 1.00 1.00 C ATOM 933 CG2 ILE A 64 70.908 8.674 3.794 1.00 1.00 C ATOM 934 CD1 ILE A 64 73.221 9.278 5.516 1.00 1.00 C ATOM 0 H ILE A 64 74.391 8.432 1.074 1.00 1.00 H new ATOM 0 HA ILE A 64 72.404 7.617 1.800 1.00 1.00 H new ATOM 0 HB ILE A 64 72.192 10.306 3.222 1.00 1.00 H new ATOM 0 HG12 ILE A 64 73.420 7.649 4.109 1.00 1.00 H new ATOM 0 HG13 ILE A 64 74.332 9.080 3.672 1.00 1.00 H new ATOM 0 HG21 ILE A 64 70.775 9.038 4.813 1.00 1.00 H new ATOM 0 HG22 ILE A 64 70.077 9.013 3.176 1.00 1.00 H new ATOM 0 HG23 ILE A 64 70.936 7.584 3.799 1.00 1.00 H new ATOM 0 HD11 ILE A 64 74.052 8.937 6.134 1.00 1.00 H new ATOM 0 HD12 ILE A 64 73.209 10.368 5.492 1.00 1.00 H new ATOM 0 HD13 ILE A 64 72.283 8.914 5.936 1.00 1.00 H new ATOM 946 N THR A 65 70.797 8.481 0.009 1.00 1.00 N ATOM 947 CA THR A 65 69.676 8.972 -0.829 1.00 1.00 C ATOM 948 C THR A 65 68.601 9.563 0.084 1.00 1.00 C ATOM 949 O THR A 65 68.071 10.625 -0.173 1.00 1.00 O ATOM 950 CB THR A 65 69.089 7.814 -1.639 1.00 1.00 C ATOM 951 OG1 THR A 65 68.841 6.713 -0.776 1.00 1.00 O ATOM 952 CG2 THR A 65 70.078 7.398 -2.729 1.00 1.00 C ATOM 0 H THR A 65 71.135 7.545 -0.212 1.00 1.00 H new ATOM 0 HA THR A 65 70.036 9.736 -1.518 1.00 1.00 H new ATOM 0 HB THR A 65 68.155 8.131 -2.102 1.00 1.00 H new ATOM 0 HG1 THR A 65 68.463 5.971 -1.293 1.00 1.00 H new ATOM 0 HG21 THR A 65 69.659 6.573 -3.305 1.00 1.00 H new ATOM 0 HG22 THR A 65 70.267 8.243 -3.390 1.00 1.00 H new ATOM 0 HG23 THR A 65 71.014 7.081 -2.269 1.00 1.00 H new ATOM 960 N VAL A 66 68.291 8.890 1.159 1.00 1.00 N ATOM 961 CA VAL A 66 67.263 9.417 2.099 1.00 1.00 C ATOM 962 C VAL A 66 67.310 8.627 3.413 1.00 1.00 C ATOM 963 O VAL A 66 67.285 9.195 4.486 1.00 1.00 O ATOM 964 CB VAL A 66 65.865 9.280 1.470 1.00 1.00 C ATOM 965 CG1 VAL A 66 65.589 10.485 0.569 1.00 1.00 C ATOM 966 CG2 VAL A 66 65.806 7.998 0.637 1.00 1.00 C ATOM 0 H VAL A 66 68.706 7.997 1.426 1.00 1.00 H new ATOM 0 HA VAL A 66 67.469 10.468 2.300 1.00 1.00 H new ATOM 0 HB VAL A 66 65.114 9.238 2.259 1.00 1.00 H new ATOM 0 HG11 VAL A 66 64.599 10.387 0.124 1.00 1.00 H new ATOM 0 HG12 VAL A 66 65.632 11.399 1.161 1.00 1.00 H new ATOM 0 HG13 VAL A 66 66.339 10.528 -0.221 1.00 1.00 H new ATOM 0 HG21 VAL A 66 64.816 7.899 0.191 1.00 1.00 H new ATOM 0 HG22 VAL A 66 66.557 8.042 -0.152 1.00 1.00 H new ATOM 0 HG23 VAL A 66 66.002 7.138 1.278 1.00 1.00 H new ATOM 976 N ILE A 67 67.373 7.322 3.337 1.00 1.00 N ATOM 977 CA ILE A 67 67.413 6.497 4.585 1.00 1.00 C ATOM 978 C ILE A 67 68.450 5.377 4.451 1.00 1.00 C ATOM 979 O ILE A 67 68.238 4.405 3.754 1.00 1.00 O ATOM 980 CB ILE A 67 66.035 5.874 4.838 1.00 1.00 C ATOM 981 CG1 ILE A 67 65.005 6.986 5.048 1.00 1.00 C ATOM 982 CG2 ILE A 67 66.094 4.993 6.087 1.00 1.00 C ATOM 983 CD1 ILE A 67 64.161 7.146 3.782 1.00 1.00 C ATOM 0 H ILE A 67 67.399 6.791 2.466 1.00 1.00 H new ATOM 0 HA ILE A 67 67.687 7.143 5.419 1.00 1.00 H new ATOM 0 HB ILE A 67 65.747 5.268 3.979 1.00 1.00 H new ATOM 0 HG12 ILE A 67 64.364 6.747 5.897 1.00 1.00 H new ATOM 0 HG13 ILE A 67 65.509 7.924 5.283 1.00 1.00 H new ATOM 0 HG21 ILE A 67 65.114 4.550 6.267 1.00 1.00 H new ATOM 0 HG22 ILE A 67 66.828 4.201 5.939 1.00 1.00 H new ATOM 0 HG23 ILE A 67 66.381 5.599 6.946 1.00 1.00 H new ATOM 0 HD11 ILE A 67 63.427 7.938 3.932 1.00 1.00 H new ATOM 0 HD12 ILE A 67 64.808 7.404 2.944 1.00 1.00 H new ATOM 0 HD13 ILE A 67 63.646 6.210 3.568 1.00 1.00 H new ATOM 995 N CYS A 68 69.561 5.496 5.130 1.00 1.00 N ATOM 996 CA CYS A 68 70.606 4.432 5.066 1.00 1.00 C ATOM 997 C CYS A 68 70.904 3.939 6.486 1.00 1.00 C ATOM 998 O CYS A 68 70.691 4.650 7.448 1.00 1.00 O ATOM 999 CB CYS A 68 71.880 5.009 4.442 1.00 1.00 C ATOM 1000 SG CYS A 68 71.615 5.281 2.672 1.00 1.00 S ATOM 0 H CYS A 68 69.790 6.289 5.729 1.00 1.00 H new ATOM 0 HA CYS A 68 70.252 3.600 4.457 1.00 1.00 H new ATOM 0 HB2 CYS A 68 72.144 5.948 4.930 1.00 1.00 H new ATOM 0 HB3 CYS A 68 72.715 4.325 4.595 1.00 1.00 H new ATOM 0 HG CYS A 68 70.363 5.080 2.385 1.00 1.00 H new ATOM 1005 N PRO A 69 71.391 2.729 6.632 1.00 1.00 N ATOM 1006 CA PRO A 69 71.709 2.155 7.968 1.00 1.00 C ATOM 1007 C PRO A 69 72.296 3.197 8.923 1.00 1.00 C ATOM 1008 O PRO A 69 72.208 3.068 10.128 1.00 1.00 O ATOM 1009 CB PRO A 69 72.731 1.071 7.639 1.00 1.00 C ATOM 1010 CG PRO A 69 72.331 0.582 6.285 1.00 1.00 C ATOM 1011 CD PRO A 69 71.696 1.773 5.554 1.00 1.00 C ATOM 0 HA PRO A 69 70.825 1.780 8.483 1.00 1.00 H new ATOM 0 HB2 PRO A 69 73.745 1.470 7.634 1.00 1.00 H new ATOM 0 HB3 PRO A 69 72.708 0.267 8.375 1.00 1.00 H new ATOM 0 HG2 PRO A 69 73.196 0.209 5.737 1.00 1.00 H new ATOM 0 HG3 PRO A 69 71.624 -0.244 6.365 1.00 1.00 H new ATOM 0 HD2 PRO A 69 72.379 2.202 4.821 1.00 1.00 H new ATOM 0 HD3 PRO A 69 70.796 1.477 5.016 1.00 1.00 H new ATOM 1019 N TRP A 70 72.884 4.235 8.396 1.00 1.00 N ATOM 1020 CA TRP A 70 73.462 5.286 9.278 1.00 1.00 C ATOM 1021 C TRP A 70 72.345 5.877 10.139 1.00 1.00 C ATOM 1022 O TRP A 70 72.577 6.710 10.994 1.00 1.00 O ATOM 1023 CB TRP A 70 74.089 6.387 8.418 1.00 1.00 C ATOM 1024 CG TRP A 70 75.429 5.937 7.930 1.00 1.00 C ATOM 1025 CD1 TRP A 70 75.837 4.650 7.859 1.00 1.00 C ATOM 1026 CD2 TRP A 70 76.540 6.747 7.446 1.00 1.00 C ATOM 1027 NE1 TRP A 70 77.127 4.616 7.363 1.00 1.00 N ATOM 1028 CE2 TRP A 70 77.605 5.883 7.092 1.00 1.00 C ATOM 1029 CE3 TRP A 70 76.726 8.130 7.281 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 78.812 6.377 6.592 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 77.937 8.630 6.779 1.00 1.00 C ATOM 1032 CH2 TRP A 70 78.978 7.757 6.435 1.00 1.00 C ATOM 0 H TRP A 70 72.989 4.400 7.395 1.00 1.00 H new ATOM 0 HA TRP A 70 74.231 4.853 9.918 1.00 1.00 H new ATOM 0 HB2 TRP A 70 73.440 6.616 7.572 1.00 1.00 H new ATOM 0 HB3 TRP A 70 74.191 7.303 8.999 1.00 1.00 H new ATOM 0 HD1 TRP A 70 75.251 3.789 8.143 1.00 1.00 H new ATOM 0 HE1 TRP A 70 77.661 3.759 7.215 1.00 1.00 H new ATOM 0 HE3 TRP A 70 75.931 8.813 7.542 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 79.610 5.699 6.329 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 78.068 9.695 6.657 1.00 1.00 H new ATOM 0 HH2 TRP A 70 79.907 8.149 6.049 1.00 1.00 H new ATOM 1043 N GLU A 71 71.131 5.448 9.920 1.00 1.00 N ATOM 1044 CA GLU A 71 69.989 5.974 10.721 1.00 1.00 C ATOM 1045 C GLU A 71 68.956 4.862 10.917 1.00 1.00 C ATOM 1046 O GLU A 71 68.375 4.720 11.975 1.00 1.00 O ATOM 1047 CB GLU A 71 69.340 7.146 9.980 1.00 1.00 C ATOM 1048 CG GLU A 71 70.294 8.342 9.980 1.00 1.00 C ATOM 1049 CD GLU A 71 69.596 9.552 9.354 1.00 1.00 C ATOM 1050 OE1 GLU A 71 68.649 10.038 9.949 1.00 1.00 O ATOM 1051 OE2 GLU A 71 70.021 9.971 8.290 1.00 1.00 O ATOM 0 H GLU A 71 70.881 4.752 9.217 1.00 1.00 H new ATOM 0 HA GLU A 71 70.351 6.315 11.691 1.00 1.00 H new ATOM 0 HB2 GLU A 71 69.103 6.856 8.956 1.00 1.00 H new ATOM 0 HB3 GLU A 71 68.400 7.417 10.460 1.00 1.00 H new ATOM 0 HG2 GLU A 71 70.603 8.574 10.999 1.00 1.00 H new ATOM 0 HG3 GLU A 71 71.197 8.100 9.420 1.00 1.00 H new ATOM 1058 N ALA A 72 68.723 4.072 9.904 1.00 1.00 N ATOM 1059 CA ALA A 72 67.729 2.969 10.032 1.00 1.00 C ATOM 1060 C ALA A 72 68.347 1.815 10.824 1.00 1.00 C ATOM 1061 O ALA A 72 68.221 1.741 12.030 1.00 1.00 O ATOM 1062 CB ALA A 72 67.330 2.476 8.639 1.00 1.00 C ATOM 0 H ALA A 72 69.178 4.143 8.994 1.00 1.00 H new ATOM 0 HA ALA A 72 66.845 3.336 10.554 1.00 1.00 H new ATOM 0 HB1 ALA A 72 66.603 1.669 8.733 1.00 1.00 H new ATOM 0 HB2 ALA A 72 66.889 3.298 8.075 1.00 1.00 H new ATOM 0 HB3 ALA A 72 68.213 2.109 8.116 1.00 1.00 H new ATOM 1068 N CYS A 73 69.016 0.914 10.157 1.00 1.00 N ATOM 1069 CA CYS A 73 69.641 -0.231 10.876 1.00 1.00 C ATOM 1070 C CYS A 73 70.856 0.265 11.665 1.00 1.00 C ATOM 1071 O CYS A 73 70.746 0.647 12.813 1.00 1.00 O ATOM 1072 CB CYS A 73 70.086 -1.289 9.863 1.00 1.00 C ATOM 1073 SG CYS A 73 68.697 -1.712 8.782 1.00 1.00 S ATOM 0 H CYS A 73 69.156 0.922 9.147 1.00 1.00 H new ATOM 0 HA CYS A 73 68.916 -0.669 11.562 1.00 1.00 H new ATOM 0 HB2 CYS A 73 70.920 -0.913 9.271 1.00 1.00 H new ATOM 0 HB3 CYS A 73 70.440 -2.179 10.383 1.00 1.00 H new ATOM 0 HG CYS A 73 69.075 -2.609 7.920 1.00 1.00 H new ATOM 1078 N ASN A 74 72.013 0.265 11.058 1.00 1.00 N ATOM 1079 CA ASN A 74 73.235 0.738 11.769 1.00 1.00 C ATOM 1080 C ASN A 74 74.468 0.405 10.921 1.00 1.00 C ATOM 1081 O ASN A 74 74.908 1.196 10.111 1.00 1.00 O ATOM 1082 CB ASN A 74 73.339 0.040 13.135 1.00 1.00 C ATOM 1083 CG ASN A 74 72.858 0.991 14.233 1.00 1.00 C ATOM 1084 OD1 ASN A 74 71.988 0.650 15.009 1.00 1.00 O ATOM 1085 ND2 ASN A 74 73.392 2.178 14.331 1.00 1.00 N ATOM 0 H ASN A 74 72.164 -0.043 10.098 1.00 1.00 H new ATOM 0 HA ASN A 74 73.178 1.816 11.923 1.00 1.00 H new ATOM 0 HB2 ASN A 74 72.737 -0.869 13.137 1.00 1.00 H new ATOM 0 HB3 ASN A 74 74.370 -0.259 13.325 1.00 1.00 H new ATOM 0 HD21 ASN A 74 73.079 2.820 15.059 1.00 1.00 H new ATOM 0 HD22 ASN A 74 74.123 2.464 13.679 1.00 1.00 H new ATOM 1092 N HIS A 75 75.025 -0.763 11.101 1.00 1.00 N ATOM 1093 CA HIS A 75 76.226 -1.151 10.307 1.00 1.00 C ATOM 1094 C HIS A 75 76.735 -2.510 10.792 1.00 1.00 C ATOM 1095 O HIS A 75 77.388 -2.612 11.811 1.00 1.00 O ATOM 1096 CB HIS A 75 77.325 -0.098 10.488 1.00 1.00 C ATOM 1097 CG HIS A 75 77.291 0.426 11.897 1.00 1.00 C ATOM 1098 ND1 HIS A 75 76.636 1.601 12.234 1.00 1.00 N ATOM 1099 CD2 HIS A 75 77.826 -0.055 13.068 1.00 1.00 C ATOM 1100 CE1 HIS A 75 76.791 1.789 13.557 1.00 1.00 C ATOM 1101 NE2 HIS A 75 77.508 0.809 14.111 1.00 1.00 N ATOM 0 H HIS A 75 74.699 -1.466 11.765 1.00 1.00 H new ATOM 0 HA HIS A 75 75.960 -1.215 9.252 1.00 1.00 H new ATOM 0 HB2 HIS A 75 78.301 -0.535 10.275 1.00 1.00 H new ATOM 0 HB3 HIS A 75 77.180 0.719 9.781 1.00 1.00 H new ATOM 0 HD1 HIS A 75 76.128 2.212 11.594 1.00 1.00 H new ATOM 0 HD2 HIS A 75 78.403 -0.963 13.164 1.00 1.00 H new ATOM 0 HE1 HIS A 75 76.386 2.628 14.103 1.00 1.00 H new ATOM 1110 N CYS A 76 76.441 -3.557 10.069 1.00 1.00 N ATOM 1111 CA CYS A 76 76.908 -4.908 10.490 1.00 1.00 C ATOM 1112 C CYS A 76 76.555 -5.131 11.963 1.00 1.00 C ATOM 1113 O CYS A 76 77.081 -6.014 12.611 1.00 1.00 O ATOM 1114 CB CYS A 76 78.426 -5.004 10.301 1.00 1.00 C ATOM 1115 SG CYS A 76 78.789 -5.911 8.777 1.00 1.00 S ATOM 0 H CYS A 76 75.898 -3.535 9.206 1.00 1.00 H new ATOM 0 HA CYS A 76 76.421 -5.671 9.883 1.00 1.00 H new ATOM 0 HB2 CYS A 76 78.861 -4.006 10.255 1.00 1.00 H new ATOM 0 HB3 CYS A 76 78.878 -5.510 11.154 1.00 1.00 H new ATOM 0 HG CYS A 76 80.076 -5.990 8.615 1.00 1.00 H new ATOM 1120 N GLU A 77 75.665 -4.339 12.495 1.00 1.00 N ATOM 1121 CA GLU A 77 75.276 -4.510 13.923 1.00 1.00 C ATOM 1122 C GLU A 77 74.478 -5.807 14.072 1.00 1.00 C ATOM 1123 O GLU A 77 74.747 -6.618 14.937 1.00 1.00 O ATOM 1124 CB GLU A 77 74.414 -3.325 14.362 1.00 1.00 C ATOM 1125 CG GLU A 77 74.302 -3.312 15.888 1.00 1.00 C ATOM 1126 CD GLU A 77 75.613 -2.804 16.492 1.00 1.00 C ATOM 1127 OE1 GLU A 77 76.098 -1.784 16.033 1.00 1.00 O ATOM 1128 OE2 GLU A 77 76.109 -3.445 17.404 1.00 1.00 O ATOM 0 H GLU A 77 75.191 -3.582 12.003 1.00 1.00 H new ATOM 0 HA GLU A 77 76.170 -4.555 14.546 1.00 1.00 H new ATOM 0 HB2 GLU A 77 74.855 -2.392 14.011 1.00 1.00 H new ATOM 0 HB3 GLU A 77 73.423 -3.397 13.915 1.00 1.00 H new ATOM 0 HG2 GLU A 77 73.475 -2.673 16.197 1.00 1.00 H new ATOM 0 HG3 GLU A 77 74.084 -4.315 16.256 1.00 1.00 H new ATOM 1135 N LEU A 78 73.499 -6.011 13.232 1.00 1.00 N ATOM 1136 CA LEU A 78 72.686 -7.258 13.321 1.00 1.00 C ATOM 1137 C LEU A 78 73.463 -8.410 12.677 1.00 1.00 C ATOM 1138 O LEU A 78 74.559 -8.231 12.182 1.00 1.00 O ATOM 1139 CB LEU A 78 71.340 -7.070 12.592 1.00 1.00 C ATOM 1140 CG LEU A 78 71.225 -5.630 12.088 1.00 1.00 C ATOM 1141 CD1 LEU A 78 72.096 -5.453 10.844 1.00 1.00 C ATOM 1142 CD2 LEU A 78 69.766 -5.330 11.735 1.00 1.00 C ATOM 0 H LEU A 78 73.227 -5.368 12.488 1.00 1.00 H new ATOM 0 HA LEU A 78 72.488 -7.484 14.369 1.00 1.00 H new ATOM 0 HB2 LEU A 78 71.268 -7.765 11.756 1.00 1.00 H new ATOM 0 HB3 LEU A 78 70.515 -7.297 13.267 1.00 1.00 H new ATOM 0 HG LEU A 78 71.561 -4.945 12.866 1.00 1.00 H new ATOM 0 HD11 LEU A 78 72.014 -4.427 10.485 1.00 1.00 H new ATOM 0 HD12 LEU A 78 73.135 -5.668 11.094 1.00 1.00 H new ATOM 0 HD13 LEU A 78 71.761 -6.138 10.065 1.00 1.00 H new ATOM 0 HD21 LEU A 78 69.682 -4.304 11.376 1.00 1.00 H new ATOM 0 HD22 LEU A 78 69.432 -6.016 10.956 1.00 1.00 H new ATOM 0 HD23 LEU A 78 69.144 -5.456 12.621 1.00 1.00 H new