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 180:sc= 0.195 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -54:sc= 1.07 USER MOD Single : A 68 CYS SG : rot 180:sc= -2.18 USER MOD Single : A 73 CYS SG : rot 57:sc= -0.177 USER MOD Single : A 74 ASN :FLIP amide:sc= -1.24 F(o=-2!,f=-1.2) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 76 CYS SG : rot -52:sc= -0.159 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 69.738 14.408 -4.773 1.00 1.00 N ATOM 878 CA GLY A 59 68.572 14.772 -3.914 1.00 1.00 C ATOM 879 C GLY A 59 68.142 13.558 -3.087 1.00 1.00 C ATOM 880 O GLY A 59 67.286 13.652 -2.230 1.00 1.00 O ATOM 0 HA2 GLY A 59 68.838 15.598 -3.254 1.00 1.00 H new ATOM 0 HA3 GLY A 59 67.743 15.114 -4.534 1.00 1.00 H new ATOM 884 N CYS A 60 68.726 12.419 -3.337 1.00 1.00 N ATOM 885 CA CYS A 60 68.346 11.202 -2.564 1.00 1.00 C ATOM 886 C CYS A 60 68.565 11.456 -1.070 1.00 1.00 C ATOM 887 O CYS A 60 68.241 10.633 -0.237 1.00 1.00 O ATOM 888 CB CYS A 60 69.210 10.021 -3.015 1.00 1.00 C ATOM 889 SG CYS A 60 69.651 10.208 -4.760 1.00 1.00 S ATOM 0 H CYS A 60 69.449 12.278 -4.042 1.00 1.00 H new ATOM 0 HA CYS A 60 67.296 10.972 -2.742 1.00 1.00 H new ATOM 0 HB2 CYS A 60 70.113 9.967 -2.407 1.00 1.00 H new ATOM 0 HB3 CYS A 60 68.669 9.086 -2.866 1.00 1.00 H new ATOM 0 HG CYS A 60 70.386 9.202 -5.132 1.00 1.00 H new ATOM 894 N GLY A 61 69.115 12.588 -0.726 1.00 1.00 N ATOM 895 CA GLY A 61 69.358 12.893 0.714 1.00 1.00 C ATOM 896 C GLY A 61 68.086 12.625 1.520 1.00 1.00 C ATOM 897 O GLY A 61 68.139 12.193 2.655 1.00 1.00 O ATOM 0 H GLY A 61 69.407 13.315 -1.379 1.00 1.00 H new ATOM 0 HA2 GLY A 61 70.176 12.280 1.093 1.00 1.00 H new ATOM 0 HA3 GLY A 61 69.660 13.934 0.829 1.00 1.00 H new ATOM 901 N THR A 62 66.943 12.880 0.947 1.00 1.00 N ATOM 902 CA THR A 62 65.670 12.643 1.684 1.00 1.00 C ATOM 903 C THR A 62 65.546 11.158 2.035 1.00 1.00 C ATOM 904 O THR A 62 65.272 10.798 3.162 1.00 1.00 O ATOM 905 CB THR A 62 64.486 13.061 0.807 1.00 1.00 C ATOM 906 OG1 THR A 62 63.278 12.889 1.533 1.00 1.00 O ATOM 907 CG2 THR A 62 64.453 12.197 -0.455 1.00 1.00 C ATOM 0 H THR A 62 66.835 13.242 -0.000 1.00 1.00 H new ATOM 0 HA THR A 62 65.670 13.232 2.601 1.00 1.00 H new ATOM 0 HB THR A 62 64.594 14.108 0.524 1.00 1.00 H new ATOM 0 HG1 THR A 62 62.519 13.157 0.974 1.00 1.00 H new ATOM 0 HG21 THR A 62 63.610 12.495 -1.078 1.00 1.00 H new ATOM 0 HG22 THR A 62 65.381 12.330 -1.011 1.00 1.00 H new ATOM 0 HG23 THR A 62 64.345 11.149 -0.176 1.00 1.00 H new ATOM 915 N ASP A 63 65.742 10.293 1.079 1.00 1.00 N ATOM 916 CA ASP A 63 65.631 8.834 1.361 1.00 1.00 C ATOM 917 C ASP A 63 66.807 8.387 2.233 1.00 1.00 C ATOM 918 O ASP A 63 67.061 7.209 2.387 1.00 1.00 O ATOM 919 CB ASP A 63 65.649 8.056 0.044 1.00 1.00 C ATOM 920 CG ASP A 63 65.188 6.619 0.293 1.00 1.00 C ATOM 921 OD1 ASP A 63 64.049 6.444 0.694 1.00 1.00 O ATOM 922 OD2 ASP A 63 65.981 5.717 0.079 1.00 1.00 O ATOM 0 H ASP A 63 65.974 10.533 0.115 1.00 1.00 H new ATOM 0 HA ASP A 63 64.696 8.639 1.887 1.00 1.00 H new ATOM 0 HB2 ASP A 63 64.996 8.538 -0.684 1.00 1.00 H new ATOM 0 HB3 ASP A 63 66.654 8.059 -0.378 1.00 1.00 H new ATOM 927 N ILE A 64 67.526 9.318 2.805 1.00 1.00 N ATOM 928 CA ILE A 64 68.688 8.950 3.668 1.00 1.00 C ATOM 929 C ILE A 64 68.524 9.594 5.048 1.00 1.00 C ATOM 930 O ILE A 64 68.724 8.961 6.066 1.00 1.00 O ATOM 931 CB ILE A 64 69.985 9.444 3.018 1.00 1.00 C ATOM 932 CG1 ILE A 64 70.236 8.662 1.727 1.00 1.00 C ATOM 933 CG2 ILE A 64 71.154 9.226 3.980 1.00 1.00 C ATOM 934 CD1 ILE A 64 71.367 9.327 0.939 1.00 1.00 C ATOM 0 H ILE A 64 67.358 10.320 2.711 1.00 1.00 H new ATOM 0 HA ILE A 64 68.731 7.866 3.779 1.00 1.00 H new ATOM 0 HB ILE A 64 69.896 10.506 2.790 1.00 1.00 H new ATOM 0 HG12 ILE A 64 70.498 7.630 1.960 1.00 1.00 H new ATOM 0 HG13 ILE A 64 69.328 8.632 1.125 1.00 1.00 H new ATOM 0 HG21 ILE A 64 72.076 9.577 3.517 1.00 1.00 H new ATOM 0 HG22 ILE A 64 70.976 9.781 4.901 1.00 1.00 H new ATOM 0 HG23 ILE A 64 71.244 8.164 4.208 1.00 1.00 H new ATOM 0 HD11 ILE A 64 71.546 8.770 0.019 1.00 1.00 H new ATOM 0 HD12 ILE A 64 71.086 10.351 0.694 1.00 1.00 H new ATOM 0 HD13 ILE A 64 72.275 9.334 1.542 1.00 1.00 H new ATOM 946 N THR A 65 68.159 10.847 5.090 1.00 1.00 N ATOM 947 CA THR A 65 67.977 11.532 6.404 1.00 1.00 C ATOM 948 C THR A 65 69.154 11.201 7.320 1.00 1.00 C ATOM 949 O THR A 65 69.040 11.227 8.529 1.00 1.00 O ATOM 950 CB THR A 65 66.680 11.049 7.053 1.00 1.00 C ATOM 951 OG1 THR A 65 66.930 9.849 7.770 1.00 1.00 O ATOM 952 CG2 THR A 65 65.631 10.790 5.971 1.00 1.00 C ATOM 0 H THR A 65 67.979 11.427 4.271 1.00 1.00 H new ATOM 0 HA THR A 65 67.929 12.610 6.247 1.00 1.00 H new ATOM 0 HB THR A 65 66.310 11.812 7.738 1.00 1.00 H new ATOM 0 HG1 THR A 65 67.356 9.196 7.176 1.00 1.00 H new ATOM 0 HG21 THR A 65 64.707 10.446 6.435 1.00 1.00 H new ATOM 0 HG22 THR A 65 65.440 11.712 5.422 1.00 1.00 H new ATOM 0 HG23 THR A 65 65.998 10.028 5.284 1.00 1.00 H new ATOM 960 N VAL A 66 70.281 10.884 6.748 1.00 1.00 N ATOM 961 CA VAL A 66 71.479 10.539 7.569 1.00 1.00 C ATOM 962 C VAL A 66 71.216 9.243 8.340 1.00 1.00 C ATOM 963 O VAL A 66 72.121 8.474 8.597 1.00 1.00 O ATOM 964 CB VAL A 66 71.785 11.671 8.555 1.00 1.00 C ATOM 965 CG1 VAL A 66 73.203 11.501 9.104 1.00 1.00 C ATOM 966 CG2 VAL A 66 71.677 13.016 7.834 1.00 1.00 C ATOM 0 H VAL A 66 70.427 10.848 5.739 1.00 1.00 H new ATOM 0 HA VAL A 66 72.335 10.403 6.909 1.00 1.00 H new ATOM 0 HB VAL A 66 71.071 11.639 9.378 1.00 1.00 H new ATOM 0 HG11 VAL A 66 73.421 12.306 9.805 1.00 1.00 H new ATOM 0 HG12 VAL A 66 73.282 10.542 9.616 1.00 1.00 H new ATOM 0 HG13 VAL A 66 73.918 11.533 8.282 1.00 1.00 H new ATOM 0 HG21 VAL A 66 71.894 13.823 8.534 1.00 1.00 H new ATOM 0 HG22 VAL A 66 72.392 13.047 7.012 1.00 1.00 H new ATOM 0 HG23 VAL A 66 70.667 13.138 7.442 1.00 1.00 H new ATOM 976 N ILE A 67 69.985 8.991 8.705 1.00 1.00 N ATOM 977 CA ILE A 67 69.663 7.740 9.453 1.00 1.00 C ATOM 978 C ILE A 67 68.543 6.991 8.730 1.00 1.00 C ATOM 979 O ILE A 67 67.374 7.211 8.976 1.00 1.00 O ATOM 980 CB ILE A 67 69.205 8.088 10.870 1.00 1.00 C ATOM 981 CG1 ILE A 67 70.313 8.863 11.587 1.00 1.00 C ATOM 982 CG2 ILE A 67 68.904 6.801 11.640 1.00 1.00 C ATOM 983 CD1 ILE A 67 69.797 9.358 12.939 1.00 1.00 C ATOM 0 H ILE A 67 69.188 9.599 8.517 1.00 1.00 H new ATOM 0 HA ILE A 67 70.553 7.112 9.505 1.00 1.00 H new ATOM 0 HB ILE A 67 68.305 8.701 10.821 1.00 1.00 H new ATOM 0 HG12 ILE A 67 71.184 8.224 11.730 1.00 1.00 H new ATOM 0 HG13 ILE A 67 70.634 9.707 10.977 1.00 1.00 H new ATOM 0 HG21 ILE A 67 68.578 7.049 12.650 1.00 1.00 H new ATOM 0 HG22 ILE A 67 68.116 6.248 11.130 1.00 1.00 H new ATOM 0 HG23 ILE A 67 69.804 6.188 11.690 1.00 1.00 H new ATOM 0 HD11 ILE A 67 70.586 9.910 13.450 1.00 1.00 H new ATOM 0 HD12 ILE A 67 68.939 10.012 12.784 1.00 1.00 H new ATOM 0 HD13 ILE A 67 69.498 8.505 13.549 1.00 1.00 H new ATOM 995 N CYS A 68 68.898 6.102 7.844 1.00 1.00 N ATOM 996 CA CYS A 68 67.869 5.322 7.100 1.00 1.00 C ATOM 997 C CYS A 68 67.772 3.918 7.704 1.00 1.00 C ATOM 998 O CYS A 68 68.732 3.402 8.241 1.00 1.00 O ATOM 999 CB CYS A 68 68.279 5.228 5.627 1.00 1.00 C ATOM 1000 SG CYS A 68 69.580 3.983 5.439 1.00 1.00 S ATOM 0 H CYS A 68 69.864 5.881 7.602 1.00 1.00 H new ATOM 0 HA CYS A 68 66.899 5.815 7.174 1.00 1.00 H new ATOM 0 HB2 CYS A 68 67.417 4.963 5.015 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.634 6.196 5.275 1.00 1.00 H new ATOM 0 HG CYS A 68 69.926 3.903 4.189 1.00 1.00 H new ATOM 1005 N PRO A 69 66.620 3.301 7.631 1.00 1.00 N ATOM 1006 CA PRO A 69 66.398 1.942 8.190 1.00 1.00 C ATOM 1007 C PRO A 69 67.640 1.049 8.098 1.00 1.00 C ATOM 1008 O PRO A 69 67.855 0.188 8.928 1.00 1.00 O ATOM 1009 CB PRO A 69 65.269 1.402 7.317 1.00 1.00 C ATOM 1010 CG PRO A 69 64.457 2.605 6.954 1.00 1.00 C ATOM 1011 CD PRO A 69 65.395 3.819 7.001 1.00 1.00 C ATOM 0 HA PRO A 69 66.166 1.965 9.255 1.00 1.00 H new ATOM 0 HB2 PRO A 69 65.659 0.905 6.429 1.00 1.00 H new ATOM 0 HB3 PRO A 69 64.669 0.668 7.855 1.00 1.00 H new ATOM 0 HG2 PRO A 69 64.025 2.491 5.960 1.00 1.00 H new ATOM 0 HG3 PRO A 69 63.627 2.733 7.649 1.00 1.00 H new ATOM 0 HD2 PRO A 69 65.594 4.208 6.002 1.00 1.00 H new ATOM 0 HD3 PRO A 69 64.963 4.635 7.581 1.00 1.00 H new ATOM 1019 N TRP A 70 68.460 1.243 7.101 1.00 1.00 N ATOM 1020 CA TRP A 70 69.680 0.398 6.972 1.00 1.00 C ATOM 1021 C TRP A 70 70.778 0.927 7.898 1.00 1.00 C ATOM 1022 O TRP A 70 71.502 0.167 8.510 1.00 1.00 O ATOM 1023 CB TRP A 70 70.173 0.421 5.527 1.00 1.00 C ATOM 1024 CG TRP A 70 69.229 -0.355 4.666 1.00 1.00 C ATOM 1025 CD1 TRP A 70 69.134 -1.704 4.637 1.00 1.00 C ATOM 1026 CD2 TRP A 70 68.248 0.145 3.710 1.00 1.00 C ATOM 1027 NE1 TRP A 70 68.158 -2.064 3.726 1.00 1.00 N ATOM 1028 CE2 TRP A 70 67.583 -0.961 3.128 1.00 1.00 C ATOM 1029 CE3 TRP A 70 67.875 1.436 3.296 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 66.582 -0.790 2.169 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 66.871 1.611 2.333 1.00 1.00 C ATOM 1032 CH2 TRP A 70 66.225 0.502 1.770 1.00 1.00 C ATOM 0 H TRP A 70 68.338 1.947 6.373 1.00 1.00 H new ATOM 0 HA TRP A 70 69.436 -0.626 7.253 1.00 1.00 H new ATOM 0 HB2 TRP A 70 70.244 1.449 5.172 1.00 1.00 H new ATOM 0 HB3 TRP A 70 71.173 -0.007 5.466 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.724 -2.388 5.229 1.00 1.00 H new ATOM 0 HE1 TRP A 70 67.895 -3.028 3.521 1.00 1.00 H new ATOM 0 HE3 TRP A 70 68.365 2.299 3.723 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 66.088 -1.649 1.739 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 66.593 2.608 2.023 1.00 1.00 H new ATOM 0 HH2 TRP A 70 65.452 0.645 1.029 1.00 1.00 H new ATOM 1043 N GLU A 71 70.914 2.222 8.013 1.00 1.00 N ATOM 1044 CA GLU A 71 71.971 2.776 8.907 1.00 1.00 C ATOM 1045 C GLU A 71 71.867 2.102 10.275 1.00 1.00 C ATOM 1046 O GLU A 71 72.830 2.017 11.011 1.00 1.00 O ATOM 1047 CB GLU A 71 71.781 4.293 9.065 1.00 1.00 C ATOM 1048 CG GLU A 71 72.190 5.008 7.776 1.00 1.00 C ATOM 1049 CD GLU A 71 72.866 4.013 6.832 1.00 1.00 C ATOM 1050 OE1 GLU A 71 72.167 3.175 6.286 1.00 1.00 O ATOM 1051 OE2 GLU A 71 74.072 4.104 6.670 1.00 1.00 O ATOM 0 H GLU A 71 70.343 2.915 7.530 1.00 1.00 H new ATOM 0 HA GLU A 71 72.953 2.586 8.473 1.00 1.00 H new ATOM 0 HB2 GLU A 71 70.740 4.515 9.299 1.00 1.00 H new ATOM 0 HB3 GLU A 71 72.380 4.658 9.899 1.00 1.00 H new ATOM 0 HG2 GLU A 71 71.314 5.443 7.296 1.00 1.00 H new ATOM 0 HG3 GLU A 71 72.870 5.829 8.003 1.00 1.00 H new ATOM 1058 N ALA A 72 70.709 1.610 10.616 1.00 1.00 N ATOM 1059 CA ALA A 72 70.551 0.930 11.929 1.00 1.00 C ATOM 1060 C ALA A 72 71.163 -0.469 11.839 1.00 1.00 C ATOM 1061 O ALA A 72 70.994 -1.291 12.717 1.00 1.00 O ATOM 1062 CB ALA A 72 69.064 0.819 12.274 1.00 1.00 C ATOM 0 H ALA A 72 69.867 1.650 10.042 1.00 1.00 H new ATOM 0 HA ALA A 72 71.055 1.505 12.706 1.00 1.00 H new ATOM 0 HB1 ALA A 72 68.950 0.320 13.237 1.00 1.00 H new ATOM 0 HB2 ALA A 72 68.628 1.816 12.328 1.00 1.00 H new ATOM 0 HB3 ALA A 72 68.554 0.241 11.503 1.00 1.00 H new ATOM 1068 N CYS A 73 71.875 -0.742 10.778 1.00 1.00 N ATOM 1069 CA CYS A 73 72.503 -2.085 10.621 1.00 1.00 C ATOM 1070 C CYS A 73 73.264 -2.441 11.900 1.00 1.00 C ATOM 1071 O CYS A 73 73.185 -3.548 12.394 1.00 1.00 O ATOM 1072 CB CYS A 73 73.473 -2.059 9.436 1.00 1.00 C ATOM 1073 SG CYS A 73 72.535 -2.227 7.897 1.00 1.00 S ATOM 0 H CYS A 73 72.049 -0.091 10.012 1.00 1.00 H new ATOM 0 HA CYS A 73 71.730 -2.832 10.439 1.00 1.00 H new ATOM 0 HB2 CYS A 73 74.037 -1.126 9.432 1.00 1.00 H new ATOM 0 HB3 CYS A 73 74.197 -2.869 9.525 1.00 1.00 H new ATOM 0 HG CYS A 73 71.650 -1.278 7.823 1.00 1.00 H new ATOM 1078 N ASN A 74 73.999 -1.508 12.440 1.00 1.00 N ATOM 1079 CA ASN A 74 74.764 -1.787 13.688 1.00 1.00 C ATOM 1080 C ASN A 74 75.350 -0.479 14.223 1.00 1.00 C ATOM 1081 O ASN A 74 76.519 -0.396 14.543 1.00 1.00 O ATOM 1082 CB ASN A 74 75.897 -2.771 13.387 1.00 1.00 C ATOM 1083 CG ASN A 74 76.427 -3.357 14.697 1.00 1.00 C ATOM 1084 OD1 ASN A 74 76.591 -2.574 15.728 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 76.693 -4.539 14.783 1.00 1.00 N flip ATOM 0 H ASN A 74 74.103 -0.563 12.070 1.00 1.00 H new ATOM 0 HA ASN A 74 74.099 -2.222 14.434 1.00 1.00 H new ATOM 0 HB2 ASN A 74 75.536 -3.570 12.739 1.00 1.00 H new ATOM 0 HB3 ASN A 74 76.700 -2.264 12.852 1.00 1.00 H new ATOM 0 HD21 ASN A 74 76.565 -5.151 13.977 1.00 1.00 H new ATOM 0 HD22 ASN A 74 77.045 -4.920 15.661 1.00 1.00 H new ATOM 1092 N HIS A 75 74.545 0.544 14.320 1.00 1.00 N ATOM 1093 CA HIS A 75 75.055 1.846 14.831 1.00 1.00 C ATOM 1094 C HIS A 75 76.286 2.259 14.018 1.00 1.00 C ATOM 1095 O HIS A 75 77.187 2.902 14.518 1.00 1.00 O ATOM 1096 CB HIS A 75 75.428 1.698 16.316 1.00 1.00 C ATOM 1097 CG HIS A 75 74.737 2.768 17.116 1.00 1.00 C ATOM 1098 ND1 HIS A 75 73.629 2.502 17.905 1.00 1.00 N ATOM 1099 CD2 HIS A 75 74.986 4.112 17.259 1.00 1.00 C ATOM 1100 CE1 HIS A 75 73.253 3.657 18.483 1.00 1.00 C ATOM 1101 NE2 HIS A 75 74.047 4.667 18.122 1.00 1.00 N ATOM 0 H HIS A 75 73.557 0.533 14.067 1.00 1.00 H new ATOM 0 HA HIS A 75 74.286 2.612 14.731 1.00 1.00 H new ATOM 0 HB2 HIS A 75 75.136 0.712 16.679 1.00 1.00 H new ATOM 0 HB3 HIS A 75 76.508 1.777 16.440 1.00 1.00 H new ATOM 0 HD2 HIS A 75 75.786 4.653 16.776 1.00 1.00 H new ATOM 0 HE1 HIS A 75 72.413 3.755 19.155 1.00 1.00 H new ATOM 0 HE2 HIS A 75 73.979 5.641 18.417 1.00 1.00 H new ATOM 1110 N CYS A 76 76.328 1.892 12.766 1.00 1.00 N ATOM 1111 CA CYS A 76 77.498 2.260 11.920 1.00 1.00 C ATOM 1112 C CYS A 76 78.787 1.816 12.614 1.00 1.00 C ATOM 1113 O CYS A 76 79.664 2.612 12.883 1.00 1.00 O ATOM 1114 CB CYS A 76 77.524 3.776 11.717 1.00 1.00 C ATOM 1115 SG CYS A 76 78.870 4.210 10.588 1.00 1.00 S ATOM 0 H CYS A 76 75.603 1.353 12.293 1.00 1.00 H new ATOM 0 HA CYS A 76 77.417 1.766 10.952 1.00 1.00 H new ATOM 0 HB2 CYS A 76 76.571 4.116 11.311 1.00 1.00 H new ATOM 0 HB3 CYS A 76 77.661 4.280 12.674 1.00 1.00 H new ATOM 0 HG CYS A 76 79.978 3.674 11.007 1.00 1.00 H new ATOM 1120 N GLU A 77 78.908 0.550 12.906 1.00 1.00 N ATOM 1121 CA GLU A 77 80.140 0.057 13.582 1.00 1.00 C ATOM 1122 C GLU A 77 81.311 0.109 12.595 1.00 1.00 C ATOM 1123 O GLU A 77 81.505 1.091 11.906 1.00 1.00 O ATOM 1124 CB GLU A 77 79.913 -1.382 14.062 1.00 1.00 C ATOM 1125 CG GLU A 77 80.820 -1.671 15.260 1.00 1.00 C ATOM 1126 CD GLU A 77 80.602 -3.110 15.731 1.00 1.00 C ATOM 1127 OE1 GLU A 77 79.455 -3.495 15.881 1.00 1.00 O ATOM 1128 OE2 GLU A 77 81.587 -3.802 15.933 1.00 1.00 O ATOM 0 H GLU A 77 78.207 -0.163 12.706 1.00 1.00 H new ATOM 0 HA GLU A 77 80.371 0.685 14.442 1.00 1.00 H new ATOM 0 HB2 GLU A 77 78.869 -1.523 14.341 1.00 1.00 H new ATOM 0 HB3 GLU A 77 80.125 -2.083 13.255 1.00 1.00 H new ATOM 0 HG2 GLU A 77 81.864 -1.522 14.983 1.00 1.00 H new ATOM 0 HG3 GLU A 77 80.602 -0.975 16.070 1.00 1.00 H new ATOM 1135 N LEU A 78 82.095 -0.934 12.514 1.00 1.00 N ATOM 1136 CA LEU A 78 83.247 -0.923 11.565 1.00 1.00 C ATOM 1137 C LEU A 78 83.617 -2.358 11.178 1.00 1.00 C ATOM 1138 O LEU A 78 83.144 -3.304 11.768 1.00 1.00 O ATOM 1139 CB LEU A 78 84.453 -0.239 12.225 1.00 1.00 C ATOM 1140 CG LEU A 78 84.462 -0.549 13.723 1.00 1.00 C ATOM 1141 CD1 LEU A 78 84.576 -2.061 13.931 1.00 1.00 C ATOM 1142 CD2 LEU A 78 85.657 0.146 14.379 1.00 1.00 C ATOM 0 H LEU A 78 81.988 -1.789 13.061 1.00 1.00 H new ATOM 0 HA LEU A 78 82.965 -0.372 10.668 1.00 1.00 H new ATOM 0 HB2 LEU A 78 85.378 -0.588 11.766 1.00 1.00 H new ATOM 0 HB3 LEU A 78 84.405 0.838 12.067 1.00 1.00 H new ATOM 0 HG LEU A 78 83.537 -0.189 14.174 1.00 1.00 H new ATOM 0 HD11 LEU A 78 84.582 -2.282 14.998 1.00 1.00 H new ATOM 0 HD12 LEU A 78 83.726 -2.558 13.463 1.00 1.00 H new ATOM 0 HD13 LEU A 78 85.501 -2.422 13.480 1.00 1.00 H new ATOM 0 HD21 LEU A 78 85.665 -0.074 15.447 1.00 1.00 H new ATOM 0 HD22 LEU A 78 86.581 -0.215 13.927 1.00 1.00 H new ATOM 0 HD23 LEU A 78 85.578 1.223 14.231 1.00 1.00 H new